Gaussian 09 GINC-KIMIK2026 CBGUSER 000239126 EM64L-G09RevD.01 10-Jan-2018 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 368.3016999999997 0 1 AuxInfo=1/0/N:27,28,29,30,26,25,24,15,11,13,12,14,17,20,22,21,23,16,10,6,7,18,19,8,9,4,5,2,3,1/E:(1,2,3,4)(9,10,11,12)(14,15,16,17)(20,21)(22,23)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.3/rA:58ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s5;s8;s6;s7;s6;s7;s8;s9;s10s16;s2;s3;s11s18;s12s19;s13s18;s14s19;s10;s15;s24s25;s2;s2;s3;s3;s4;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s1;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18623.inp" -scrdir="/scratch/" chk=000239126.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 000239126 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 30 30 30 9 46 18 27 28 19 29 30 5 6 7 31 8 9 11 13 12 14 10 15 16 17 24 20 32 21 33 22 34 23 35 25 36 17 37 38 20 22 21 23 39 40 41 42 26 43 26 44 45 47 48 49 50 51 52 53 54 55 56 57 58 1.3772 0.9881 1.4326 1.4904 1.4907 1.4341 1.4908 1.491 1.5171 1.518 1.517 1.1347 1.4374 1.3882 1.4017 1.4027 1.4018 1.4039 1.4223 1.4352 1.4289 1.4294 1.4319 1.3942 1.0898 1.3941 1.0907 1.3919 1.0946 1.3925 1.0914 1.3702 1.0947 1.3691 1.0863 1.0902 1.4124 1.414 1.4117 1.4131 1.0868 1.087 1.0871 1.0873 1.371 1.0894 1.4258 1.0893 1.0877 1.1007 1.1044 1.1019 1.1007 1.1018 1.1044 1.1043 1.1018 1.1006 1.1043 1.1006 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 9 18 18 27 19 19 29 5 5 5 6 6 7 4 4 8 4 4 11 4 4 12 5 5 10 1 1 5 8 8 17 6 6 20 7 7 21 6 6 22 7 7 23 8 8 25 9 9 17 10 10 16 2 2 20 3 3 21 11 11 18 12 12 19 13 13 18 14 14 19 10 10 26 15 15 26 24 24 25 2 2 2 47 47 48 2 2 2 50 50 51 3 3 3 53 53 54 3 3 3 56 56 57 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 46 27 28 28 29 30 30 6 7 31 7 31 31 8 9 9 11 13 13 12 14 14 10 15 15 5 16 16 17 24 24 20 32 32 21 33 33 22 34 34 23 35 35 25 36 36 17 37 37 16 38 38 20 22 22 21 23 23 18 39 39 19 40 40 18 41 41 19 42 42 26 43 43 26 44 44 25 45 45 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 111.6948 115.9428 115.7573 111.0 115.7212 115.6085 110.8999 108.6769 114.117 108.0311 114.1851 107.3318 104.031 120.1682 122.4285 117.3811 119.5889 121.7552 118.6472 121.3963 120.1088 118.3564 120.1382 122.0561 117.8052 118.151 118.7881 123.0571 119.8021 119.7689 120.4291 121.0157 120.004 118.9799 121.1456 119.9404 118.9138 121.0248 119.1084 119.8662 121.1682 119.7808 119.0509 121.3527 117.9868 120.6597 119.2073 119.344 121.4477 120.4093 118.8676 120.723 120.8317 120.378 118.4874 120.8251 120.4846 118.3641 120.3913 118.9705 120.6296 120.4936 118.9091 120.591 120.4257 119.1287 120.4356 120.4628 119.0519 120.4779 120.7586 118.4635 120.7779 120.461 120.8377 118.7013 119.8519 121.2122 118.9359 113.9806 109.2965 109.3915 108.5552 108.5698 106.7989 113.9052 109.364 109.3797 108.6209 108.4683 106.8629 109.2795 109.3697 114.0014 106.8148 108.5356 108.5918 109.3239 113.9596 109.3678 108.4869 106.8403 108.618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 27 27 28 28 18 18 18 28 28 28 18 18 18 27 27 27 29 29 30 30 19 19 19 30 30 30 19 19 19 29 29 29 6 6 7 7 31 31 5 5 7 7 31 31 5 5 6 6 31 31 4 4 9 9 4 4 8 8 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 5 5 15 15 5 5 10 10 1 1 5 5 8 8 24 24 8 8 17 17 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 2 2 22 22 2 2 20 20 3 3 23 23 3 3 21 21 10 10 43 43 15 15 44 44 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 9 9 18 18 18 18 27 27 27 27 27 27 28 28 28 28 28 28 19 19 19 19 29 29 29 29 29 29 30 30 30 30 30 30 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 26 26 26 26 5 16 20 22 20 22 47 48 49 47 48 49 50 51 52 50 51 52 21 23 21 23 53 54 55 53 54 55 56 57 58 56 57 58 8 9 8 9 8 9 11 13 11 13 11 13 12 14 12 14 12 14 10 15 10 15 1 16 1 16 20 32 20 32 22 34 22 34 21 33 21 33 23 35 23 35 17 24 17 24 25 36 25 36 17 37 17 37 16 38 16 38 26 43 26 43 18 39 18 39 19 40 19 40 18 41 18 41 19 42 19 42 26 44 26 44 10 38 10 38 11 39 11 39 13 41 13 41 12 40 12 40 14 42 14 42 25 45 25 45 24 45 24 45 -179.1882 1.487 24.8623 -161.5529 157.4896 -28.9255 63.1039 -58.5478 -175.1552 -71.6763 166.672 50.0647 -63.9566 174.3086 57.5926 70.9139 -50.8208 -167.5368 26.0012 -160.6636 158.068 -28.5968 -58.7406 -175.3449 62.8875 167.0329 50.4286 -71.339 58.354 -63.2155 175.0133 -167.3639 71.0666 -50.7047 -109.0682 69.1737 122.2389 -59.5193 7.0831 -174.675 92.9917 -85.9201 -138.3536 42.7347 -23.6092 157.479 -23.3546 160.9939 -149.2049 35.1435 94.1255 -81.5261 177.621 -2.6298 -0.7078 179.0413 3.063 -177.6431 -178.6488 0.6452 -179.9056 -0.1549 -0.96 178.7907 179.9454 0.2148 1.0237 -178.7068 -176.8201 3.3306 -1.0946 179.0561 176.9004 -3.2284 1.118 -179.0108 0.2313 -179.7655 -179.5284 0.4748 179.8736 -0.4369 -0.3717 179.3178 179.2102 -1.1549 -0.0795 179.5554 0.354 -179.6949 -179.6492 0.3019 -0.2445 179.7433 179.7587 -0.2535 0.5414 179.477 -179.2118 -0.2761 0.5812 179.6663 -179.5681 -0.4829 -0.6681 -179.5235 179.0604 0.205 -0.6266 -179.6378 179.5012 0.4901 0.027 179.9549 -179.6542 0.2736 -0.4331 179.6167 179.94 -0.0102 173.5421 -5.3757 -0.1616 -179.0794 -173.5088 5.3316 0.2245 179.0648 173.4126 -5.6571 -0.061 -179.1306 -173.4129 5.5841 0.0837 179.0807 -0.1089 179.9561 179.9036 -0.0315 0.2198 -179.8437 -179.7096 0.2269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 348 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 22786 LenP2D= 68603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.92D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00058 0.00407 0.00486 0.00501 0.00517 0.00647 0.00695 0.00911 0.01260 0.01420 0.01427 0.01498 0.01539 0.01604 0.01680 0.01701 0.01724 0.01732 0.01785 0.01864 0.01933 0.01949 0.01968 0.01993 0.02003 0.02042 0.02048 0.02058 0.02061 0.02074 0.02082 0.02098 0.02105 0.02116 0.02121 0.02127 0.02135 0.02168 0.02196 0.02212 0.02279 0.02302 0.02647 0.02958 0.05740 0.06580 0.06888 0.06899 0.06920 0.06929 0.07109 0.07184 0.07196 0.07247 0.07421 0.15270 0.15656 0.15849 0.15916 0.15924 0.15965 0.15978 0.15996 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16010 0.16014 0.16019 0.16032 0.16034 0.16050 0.16107 0.16119 0.16229 0.16345 0.21083 0.21970 0.21986 0.22017 0.22301 0.22549 0.22708 0.22974 0.23114 0.23365 0.23846 0.24143 0.24357 0.24844 0.24919 0.24978 0.25003 0.25053 0.26083 0.26371 0.26898 0.28646 0.30046 0.30559 0.31045 0.31514 0.32463 0.32691 0.33082 0.33208 0.33225 0.33351 0.33370 0.33425 0.33477 0.33480 0.33484 0.33519 0.33592 0.33604 0.33631 0.33756 0.34153 0.34278 0.34452 0.34755 0.34801 0.34818 0.34864 0.34892 0.34958 0.35056 0.35128 0.35164 0.35188 0.35291 0.35630 0.36750 0.38382 0.38825 0.39587 0.40245 0.40634 0.40816 0.40925 0.41259 0.41453 0.41660 0.42562 0.44109 0.44334 0.44476 0.44741 0.45578 0.46003 0.46395 0.46769 0.46981 0.48423 0.48813 0.48856 0.49685 0.50030 0.50345 0.62256 RFO step: Lambda=-1.27297660D-08. 1 2 3 0.00250611 0.00000264 0.00000000 0.00000156 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 2.65711 1.86942 2.65325 2.76909 2.76897 2.65296 2.76926 2.76939 2.90564 2.92297 2.90960 2.09144 2.73865 2.66011 2.67724 2.67375 2.67185 2.68229 2.75049 2.72157 2.70178 2.70360 2.70909 2.66105 2.07589 2.66396 2.06992 2.66053 2.06817 2.65783 2.07359 2.63981 2.06691 2.62821 2.07576 2.07109 2.70272 2.70366 2.69999 2.70488 2.06738 2.06722 2.06781 2.06730 2.63571 2.07302 2.70156 2.07091 2.06989 2.09837 2.09775 2.08240 2.09835 2.08247 2.09791 2.09855 2.08235 2.09772 2.09860 2.09750 2.08243 1.93202 2.09329 2.09467 2.09510 2.09265 2.09465 2.09556 1.94145 2.00025 1.84943 2.00279 1.81035 1.83847 2.12534 2.10731 2.05001 2.07380 2.16350 2.04589 2.15475 2.08476 2.04136 2.09669 2.14599 2.04049 2.05609 2.08824 2.13874 2.08329 2.09647 2.10340 2.13191 2.08158 2.06968 2.12866 2.08423 2.07028 2.12362 2.07649 2.08305 2.13135 2.07872 2.07310 2.12452 2.09159 2.06685 2.09625 2.08418 2.10276 2.09966 2.08134 2.10212 2.11730 2.11909 2.04680 2.12023 2.11792 2.04503 2.10456 2.07486 2.10375 2.11171 2.07150 2.09997 2.11356 2.07113 2.09849 2.10823 2.07384 2.10110 2.11442 2.06702 2.10173 2.10825 2.08802 2.08690 2.08199 2.10584 2.09532 1.95510 1.95334 1.91080 1.87833 1.88177 1.88164 1.95503 1.91058 1.95316 1.88250 1.87809 1.88165 1.95564 1.91096 1.95232 1.88233 1.87820 1.88155 1.95652 1.95215 1.91056 1.87873 1.88217 1.88082 -3.00586 0.15139 0.00792 -3.13125 3.13263 -0.00653 1.05648 -1.05496 -3.14019 -2.06823 2.10352 0.01828 -1.06002 3.13592 1.05093 2.06468 -0.02257 -2.10756 -0.01585 3.12332 -3.12984 0.00933 -1.05744 3.13808 1.05349 2.05653 -0.03113 -2.11572 1.06529 -1.04683 -3.13013 -2.04865 2.12242 0.03911 -2.10952 0.99603 1.86594 -1.31170 -0.15332 2.95223 1.29290 -1.84482 -2.68385 0.46162 -0.68796 2.45750 -0.02153 -3.08773 -2.29969 0.91729 2.00407 -1.06214 3.04691 -0.10199 -0.05977 3.07451 0.10934 -3.04839 -3.06678 0.05867 -3.13551 0.00017 0.00247 3.13815 3.14092 0.00564 0.00314 -3.13214 -3.07433 0.06459 -0.00639 3.13253 3.07704 -0.06939 0.00600 -3.14043 0.02266 -3.12655 -3.11205 0.02193 3.13313 -0.03183 -0.01555 3.10267 3.10643 -0.03417 -0.01873 3.12385 0.01875 -3.13568 -3.11519 0.01356 -0.01147 3.13544 3.12242 -0.01386 -0.00462 -3.13981 -3.14034 0.00765 0.00221 3.14132 -3.13673 0.00238 -0.00666 3.13667 3.12860 -0.01126 -0.00142 -3.13915 -3.13819 0.00726 -0.00172 3.13385 -3.12027 0.01530 -0.02146 3.13312 3.11913 -0.00947 -3.13813 -0.00305 0.00113 3.13621 -3.13956 0.00028 0.00437 -3.13898 -3.14137 0.00274 0.00254 -3.13653 3.14099 -0.00452 -0.00292 3.13476 -0.00633 -3.13951 3.12985 -0.00333 0.01307 -3.13689 -3.12250 0.01073 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00277 -0.00316 -0.00257 -0.00333 -0.00275 0.00012 0.00008 0.00018 0.00014 -0.00020 -0.00014 -0.00027 -0.00021 0.00035 0.00029 0.00003 -0.00003 -0.00029 -0.00039 0.00005 -0.00005 0.00041 0.00055 -0.00015 -0.00001 -0.00048 -0.00047 0.00008 0.00008 -0.00006 -0.00007 -0.00003 -0.00003 0.00007 0.00014 0.00004 0.00010 0.00017 0.00015 0.00011 0.00008 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00009 0.00001 -0.00002 0.00013 0.00014 -0.00001 0.00000 -0.00011 -0.00010 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00006 0.00002 0.00000 0.00005 0.00003 0.00009 0.00012 0.00000 0.00003 -0.00001 -0.00002 0.00008 0.00007 0.00006 0.00005 -0.00002 -0.00003 -0.00013 -0.00011 -0.00005 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 2.65713 1.86942 2.65322 2.76907 2.76897 2.65293 2.76925 2.76938 2.90566 2.92289 2.90967 2.09143 2.73869 2.66009 2.67723 2.67381 2.67188 2.68228 2.75050 2.72157 2.70179 2.70361 2.70910 2.66107 2.07589 2.66394 2.06995 2.66050 2.06815 2.65786 2.07357 2.63982 2.06691 2.62820 2.07576 2.07108 2.70271 2.70369 2.69998 2.70485 2.06739 2.06723 2.06780 2.06731 2.63570 2.07302 2.70155 2.07091 2.06989 2.09836 2.09777 2.08240 2.09835 2.08247 2.09792 2.09855 2.08235 2.09773 2.09860 2.09751 2.08243 1.93199 2.09324 2.09469 2.09514 2.09262 2.09461 2.09563 1.94130 2.00018 1.84949 2.00288 1.81046 1.83844 2.12537 2.10728 2.05000 2.07389 2.16342 2.04587 2.15453 2.08497 2.04134 2.09668 2.14604 2.04045 2.05611 2.08820 2.13876 2.08330 2.09650 2.10336 2.13193 2.08159 2.06965 2.12869 2.08422 2.07027 2.12363 2.07644 2.08310 2.13134 2.07877 2.07306 2.12454 2.09163 2.06678 2.09625 2.08416 2.10277 2.09965 2.08133 2.10214 2.11727 2.11911 2.04680 2.12021 2.11793 2.04504 2.10456 2.07485 2.10376 2.11169 2.07154 2.09996 2.11356 2.07114 2.09848 2.10825 2.07383 2.10110 2.11443 2.06701 2.10174 2.10826 2.08801 2.08690 2.08197 2.10586 2.09533 1.95506 1.95336 1.91081 1.87832 1.88177 1.88166 1.95503 1.91058 1.95315 1.88250 1.87809 1.88166 1.95563 1.91097 1.95231 1.88232 1.87820 1.88158 1.95649 1.95216 1.91058 1.87872 1.88219 1.88083 -3.00618 0.15101 0.00761 -3.13145 3.13280 -0.00626 1.05592 -1.05549 -3.14077 -2.06926 2.10251 0.01723 -1.06050 3.13544 1.05045 2.06467 -0.02257 -2.10756 -0.01562 3.12364 -3.12992 0.00934 -1.05770 3.13784 1.05322 2.05658 -0.03107 -2.11569 1.06527 -1.04681 -3.13014 -2.04898 2.12212 0.03879 -2.10840 0.99708 1.86714 -1.31056 -0.15210 2.95339 1.29420 -1.84318 -2.68271 0.46309 -0.68674 2.45907 -0.02488 -3.09050 -2.30285 0.91472 2.00074 -1.06489 3.04703 -0.10191 -0.05959 3.07465 0.10914 -3.04853 -3.06704 0.05847 -3.13516 0.00046 0.00250 3.13812 3.14063 0.00525 0.00319 -3.13219 -3.07392 0.06514 -0.00654 3.13252 3.07656 -0.06986 0.00608 -3.14034 0.02260 -3.12661 -3.11208 0.02190 3.13321 -0.03169 -0.01552 3.10277 3.10660 -0.03403 -0.01862 3.12393 0.01871 -3.13570 -3.11523 0.01354 -0.01147 3.13545 3.12242 -0.01385 -0.00468 -3.13989 -3.14034 0.00763 0.00234 3.14146 -3.13674 0.00238 -0.00676 3.13657 3.12859 -0.01126 -0.00140 -3.13916 -3.13817 0.00726 -0.00174 3.13386 -3.12035 0.01525 -0.02144 3.13312 3.11918 -0.00944 -3.13804 -0.00293 0.00113 3.13624 -3.13957 0.00025 0.00445 -3.13891 -3.14131 0.00279 0.00252 -3.13656 3.14086 -0.00463 -0.00297 3.13473 -0.00630 -3.13951 3.12986 -0.00334 0.01305 -3.13688 -3.12254 0.01071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.010147 0.002506 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.954147e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 30 30 30 9 46 18 27 28 19 29 30 5 6 7 31 8 9 11 13 12 14 10 15 16 17 24 20 32 21 33 22 34 23 35 25 36 17 37 38 20 22 21 23 39 40 41 42 26 43 26 44 45 47 48 49 50 51 52 53 54 55 56 57 58 1.4061 0.9893 1.404 1.4653 1.4653 1.4039 1.4654 1.4655 1.5376 1.5468 1.5397 1.1067 1.4492 1.4077 1.4167 1.4149 1.4139 1.4194 1.4555 1.4402 1.4297 1.4307 1.4336 1.4082 1.0985 1.4097 1.0954 1.4079 1.0944 1.4065 1.0973 1.3969 1.0938 1.3908 1.0984 1.096 1.4302 1.4307 1.4288 1.4314 1.094 1.0939 1.0942 1.094 1.3948 1.097 1.4296 1.0959 1.0953 1.1104 1.1101 1.102 1.1104 1.102 1.1102 1.1105 1.1019 1.1101 1.1105 1.1099 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 9 18 18 27 19 19 29 5 5 5 6 6 7 4 4 8 4 4 11 4 4 12 5 5 10 1 1 5 8 8 17 6 6 20 7 7 21 6 6 22 7 7 23 8 8 25 9 9 17 10 10 16 2 2 20 3 3 21 11 11 18 12 12 19 13 13 18 14 14 19 10 10 26 15 15 26 24 24 25 2 2 2 47 47 48 2 2 2 50 50 51 3 3 3 53 53 54 3 3 3 56 56 57 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 46 27 28 28 29 30 30 6 7 31 7 31 31 8 9 9 11 13 13 12 14 14 10 15 15 5 16 16 17 24 24 20 32 32 21 33 33 22 34 34 23 35 35 25 36 36 17 37 37 16 38 38 20 22 22 21 23 23 18 39 39 19 40 40 18 41 41 19 42 42 26 43 43 26 44 44 25 45 45 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 110.6964 119.9368 120.0159 120.0403 119.8998 120.0145 120.0667 111.2367 114.6059 105.9645 114.7514 103.7251 105.3364 121.7728 120.7397 117.4568 118.8197 123.9591 117.2208 123.4582 119.4479 116.9611 120.1313 122.9561 116.9113 117.8052 119.6474 122.541 119.3637 120.119 120.5158 122.1497 119.2658 118.5837 121.9634 119.4179 118.6185 121.6747 118.9744 119.3499 122.1176 119.1021 118.7798 121.7259 119.8394 118.4216 120.1065 119.4145 120.479 120.3014 119.2518 120.4427 121.3121 121.4149 117.2728 121.4803 121.3478 117.1717 120.5825 118.8805 120.536 120.9921 118.6882 120.3195 121.0983 118.6673 120.2344 120.7929 118.8224 120.3843 121.1475 118.4313 120.4205 120.7941 119.6346 119.5704 119.2892 120.656 120.0531 112.0188 111.9179 109.481 107.6205 107.8173 107.8101 112.0149 109.4684 111.9077 107.8596 107.6064 107.8109 112.05 109.4899 111.8599 107.8493 107.6131 107.8051 112.1004 111.8497 109.4672 107.6434 107.8404 107.7633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 27 27 28 28 18 18 18 28 28 28 18 18 18 27 27 27 29 29 30 30 19 19 19 30 30 30 19 19 19 29 29 29 6 6 7 7 31 31 5 5 7 7 31 31 5 5 6 6 31 31 4 4 9 9 4 4 8 8 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 5 5 15 15 5 5 10 10 1 1 5 5 8 8 24 24 8 8 17 17 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 2 2 22 22 2 2 20 20 3 3 23 23 3 3 21 21 10 10 43 43 15 15 44 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 9 9 18 18 18 18 27 27 27 27 27 27 28 28 28 28 28 28 19 19 19 19 29 29 29 29 29 29 30 30 30 30 30 30 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 26 26 26 5 16 20 22 20 22 47 48 49 47 48 49 50 51 52 50 51 52 21 23 21 23 53 54 55 53 54 55 56 57 58 56 57 58 8 9 8 9 8 9 11 13 11 13 11 13 12 14 12 14 12 14 10 15 10 15 1 16 1 16 20 32 20 32 22 34 22 34 21 33 21 33 23 35 23 35 17 24 17 24 25 36 25 36 17 37 17 37 16 38 16 38 26 43 26 43 18 39 18 39 19 40 19 40 18 41 18 41 19 42 19 42 26 44 26 44 10 38 10 38 11 39 11 39 13 41 13 41 12 40 12 40 14 42 14 42 25 45 25 45 24 45 24 -172.223 8.6741 0.4536 -179.4072 179.4866 -0.3742 60.532 -60.4445 -179.9198 -118.5008 120.5228 1.0475 -60.7347 179.675 60.2136 118.2973 -1.293 -120.7544 -0.9083 178.9532 -179.3267 0.5348 -60.587 179.7988 60.3607 117.8306 -1.7836 -121.2217 61.0369 -59.9787 -179.3432 -117.3789 121.6056 2.2411 -120.8668 57.0682 106.9104 -75.1546 -8.7848 169.1502 74.0776 -105.7005 -153.7733 26.4486 -39.4173 140.8046 -1.2333 -176.914 -131.7626 52.5567 114.8246 -60.8561 174.5753 -5.8436 -3.4245 176.1565 6.265 -174.6599 -175.7134 3.3617 -179.6514 0.01 0.1416 179.803 179.9613 0.3229 0.1799 -179.4585 -176.1463 3.7006 -0.366 179.4809 176.3014 -3.9758 0.3439 -179.9333 1.2985 -179.1379 -178.3073 1.2563 179.5152 -1.8235 -0.8911 177.7701 177.9855 -1.9579 -1.0732 178.9834 1.0745 -179.6612 -178.4874 0.7769 -0.657 179.6474 178.9016 -0.794 -0.2648 -179.8978 -179.9285 0.4386 0.1268 179.9846 -179.7213 0.1366 -0.3813 179.7178 179.2557 -0.6452 -0.0811 -179.8603 -179.8048 0.416 -0.0986 179.5563 -178.7782 0.8767 -1.2298 179.5147 178.713 -0.5425 -179.8015 -0.1746 0.0649 179.6917 -179.8836 0.0158 0.2502 -179.8504 -179.9873 0.1572 0.1456 -179.7099 179.9653 -0.259 -0.1675 179.6083 -0.3625 -179.8804 179.327 -0.1909 0.7488 -179.7303 -178.9063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.3016999999997 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.7081 -1.1387 2.6137 2.9376 -161.4803 -152.7087 -162.6413 0.5061 10.9149 3.4758 -2.5369 6.2348 -3.6979 0.5061 10.9149 3.4758 126.9318 -37.7332 57.2133 -75.4803 -13.9662 18.4011 -34.5080 34.0892 35.2751 5.2883 -8826.0087 -7432.3323 -1590.9686 -177.6219 236.8100 -47.4185 440.9202 59.2811 510.0579 -2573.4215 -2015.8755 -1556.3355 218.8051 -27.5806 -123.5898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.3016999999997 AuxInfo=1/0/N:27,28,29,30,26,25,24,15,11,13,12,14,17,20,22,21,23,16,10,6,7,18,19,8,9,4,5,2,3,1/E:(1,2,3,4)(9,10,11,12)(14,15,16,17)(20,21)(22,23)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.3/rA:58ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s5;s8;s6;s7;s6;s7;s8;s9;s10s16;s2;s3;s11s18;s12s19;s13s18;s14s19;s10;s15;s24s25;s2;s2;s3;s3;s4;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s1;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1409179 0.1166315 0.0741208 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= 337 337 337 337 337 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 22571 LenP2D= 67685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.05D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 334 336 337 337 338 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1228.23378459623 -1228.39588176812 -0.162097171881 -1228.63582076814 -0.239939000021 -1228.09115034856 0.544670419576 -1228.63642983342 -0.545279484863 -1228.70182186426 -0.065392030840 -1228.70228447906 -0.000462614795 -1228.70236181550 -0.000077336442 -1228.70236144326 0.000000372238 -1228.70273354262 -0.000372099354 -1228.70275511735 -0.000021574737 -1228.70275352089 0.000001596463 -1228.70275541072 -0.000001889834 -1228.70275543691 -0.000000026189 -1228.70275544084 -0.000000003931 -1228.70275544099 -0.000000000141 -1228.70275544103 -0.000000000048 -1228.70275544107 -0.000000000034 -1228.70275544 18 1.223375446277e+03 -8.391079892297e+03 3.172441987292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 939524096 MDV= 939264683 LenX= 939264683 LenY= 939137506 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. 2.78571423e-01 -4.47995464e-01 1.02831342e+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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.012394252 -0.011589375 0.014136825 0.009701678 -0.017989438 -0.010970387 0.005289292 -0.004736352 0.022373330 0.000382607 0.002550820 -0.014423095 -0.002858713 0.005266235 -0.012887029 0.002950468 0.004946959 -0.006376427 -0.004578617 0.000652960 0.001697001 0.005199480 -0.009827076 -0.006490369 -0.004592231 0.009528583 0.006645136 -0.008590734 0.014356380 0.007307286 -0.000108691 0.001441005 -0.003020497 -0.001857507 0.004092887 0.000012415 0.009074151 -0.001231975 0.007153829 -0.002893313 -0.004246137 -0.001748111 0.009992819 -0.013963280 0.007030635 0.006599893 -0.011131998 -0.001568505 -0.009424386 0.012243482 -0.007532401 -0.015299250 -0.008664580 0.010073020 0.017877586 0.000254730 -0.008822763 -0.005380616 -0.002979491 -0.003054527 0.003373191 0.004023909 0.001816548 0.000166339 -0.002451223 0.002583313 0.003318481 -0.004342240 -0.000147361 0.002213652 0.000639415 0.016306110 -0.008562265 0.010853076 -0.010639399 -0.003390285 0.000756711 -0.016813333 -0.008740040 0.010349789 0.009123195 -0.009246009 0.010230812 0.008706651 -0.000443232 0.002841750 -0.016347374 -0.000083220 0.003422085 -0.016121943 0.000209716 -0.004591015 0.018282085 -0.000440221 0.002561080 -0.004276422 -0.001911846 0.002636586 0.000728775 -0.001258517 -0.002388536 -0.002763179 -0.001790633 -0.001952773 -0.000089099 -0.002885623 0.003689968 -0.003508249 0.000852312 0.000904948 0.007821133 -0.001722763 0.003137220 0.001679025 -0.002314362 -0.000668150 -0.003018574 0.001215356 0.003280747 0.001015234 0.002144914 -0.000905606 0.002766222 0.000317200 -0.003332420 -0.000666131 -0.002035904 0.003822627 0.002480880 0.000232805 -0.001214858 -0.004399488 -0.003004546 0.004121017 -0.001928129 0.000035054 0.000257178 0.000052787 0.005708902 -0.002211957 -0.004726476 -0.000331541 -0.002581080 0.000102318 0.000410061 -0.000797954 0.001792847 0.005542572 -0.002343612 -0.004856562 -0.001674696 -0.000404736 -0.000794118 -0.000912300 -0.003052990 -0.000447984 0.002255296 -0.000636531 0.001300062 0.000895734 -0.001637500 -0.000595445 -0.002920430 -0.001333067 0.007249618 0.002572481 -0.000102776 0.001550064 -0.002851472 -0.001095847 0.007216288 0.001177672 0.001541610 0.000030744 0.022373330 0.006599437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1228.72398912611 -1228.72403397724 -0.000044851124 -1228.72403398654 -0.000000009300 -1228.72403404312 -0.000000056581 -1228.72403409082 -0.000000047697 -1228.72403409545 -0.000000004635 -1228.72403409564 -0.000000000184 -1228.72403409571 -0.000000000071 -1228.72403410 8 1.222318005282e+03 -8.314058759910e+03 3.134776431126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 939524096 MDV= 939264683 LenX= 939264683 LenY= 939137506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782611 -14.006242 -14.006201 -9.957444 -9.924553 -9.924246 -9.920128 -9.920026 -9.919944 -9.919750 -9.911223 -9.906697 -9.905682 -9.904038 -9.903292 -9.899036 -9.898049 -9.897875 -9.896408 -9.894660 -9.881276 -9.879452 -9.878061 -9.877999 -9.877589 -9.876775 -9.876581 -9.876218 -9.875271 -9.873636 -0.962032 -0.851404 -0.851381 -0.787343 -0.756534 -0.741376 -0.736311 -0.711513 -0.678789 -0.661752 -0.661620 -0.661384 -0.656361 -0.647046 -0.639552 -0.638742 -0.615619 -0.580831 -0.565265 -0.560206 -0.551054 -0.526827 -0.521969 -0.515366 -0.499250 -0.491138 -0.483841 -0.459949 -0.458482 -0.453745 -0.441126 -0.423356 -0.422198 -0.411056 -0.403039 -0.402106 -0.401944 -0.391926 -0.387245 -0.382160 -0.379945 -0.372671 -0.366496 -0.362356 -0.358171 -0.355719 -0.354101 -0.353937 -0.353224 -0.351721 -0.348025 -0.338916 -0.334861 -0.330304 -0.327916 -0.327239 -0.317975 -0.305599 -0.304025 -0.300160 -0.295394 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1.326958 1.333884 1.340226 1.356644 1.393443 1.425096 1.446437 1.453342 1.482415 1.519809 1.540780 1.553489 1.599613 1.613856 1.803321 22.288679 22.389897 22.413532 22.490938 22.535790 22.536035 22.579563 22.580465 22.582026 22.599392 22.607269 22.612486 22.619903 22.628274 22.634106 22.678426 22.689643 22.692940 22.714535 22.754867 22.770011 22.780841 22.788431 22.799843 22.814975 22.827193 22.837036 31.570814 31.571901 41.554366 29.116275 22.047515 22.047532 15.954923 15.957076 15.957189 15.958014 15.958018 15.958054 15.958052 15.953854 15.953210 15.953682 15.953577 15.954141 15.955663 15.954108 15.955342 15.955829 15.954023 15.954506 15.954558 15.954273 15.954340 15.954141 15.954537 15.954275 15.954108 15.954502 15.953827 2.568863 1.822968 1.823221 1.495494 1.472815 1.520665 1.559934 1.529246 1.601757 1.520696 1.627520 1.470394 1.618314 1.642675 1.588619 1.589687 1.555124 1.580695 1.603735 1.546360 1.562526 1.431838 1.436958 1.466808 1.516783 1.647615 1.406291 1.114376 1.176690 1.249974 1.327004 1.326296 1.347841 1.419614 1.316128 1.005206 1.039647 1.333323 1.376966 1.186330 1.183760 1.302466 1.484122 1.403083 1.318297 1.260171 0.994058 0.994875 1.168591 1.194642 1.361242 1.315510 1.344191 1.363574 1.186196 1.237174 1.314728 1.277098 1.435128 1.391857 1.581372 1.495462 1.418329 1.476497 1.444881 1.395704 1.322531 1.237749 1.301653 1.346479 1.331047 1.129157 1.166838 1.498070 1.524128 1.532204 1.435490 1.530329 1.339115 1.434095 1.447133 1.544306 1.548841 1.484128 1.708304 1.411679 1.422245 1.127729 1.144657 1.356036 1.386965 1.174989 1.221346 1.116962 1.123040 1.299385 1.572588 1.464541 1.345581 1.231036 1.287491 1.279211 1.220406 1.134715 0.981602 1.027147 1.096108 1.332336 1.258496 1.280078 1.367421 1.247527 1.458861 1.288460 1.364767 1.399163 1.397857 1.398288 1.618750 1.246167 1.147933 0.904926 1.606966 1.590605 1.577009 1.326036 1.471416 1.376787 1.340552 1.371589 1.427373 1.325026 1.405246 1.404952 1.528706 1.631318 1.497562 1.458905 1.554076 1.592082 1.580710 1.773697 1.782988 1.933939 1.445166 1.680714 1.477479 1.477192 1.574753 1.449879 1.361781 1.853966 1.792960 1.553623 1.944017 1.817161 1.629882 1.832573 1.632124 1.549076 1.658391 1.580882 1.736645 1.927396 1.834997 1.976270 1.740580 1.760962 1.677991 1.800456 1.846253 1.877598 1.592460 1.714961 2.051457 2.120426 1.882431 1.824000 1.704512 2.052006 2.192576 2.128785 1.988662 1.846343 1.946259 1.965310 1.843641 1.914087 2.136687 2.286734 1.841475 2.071425 1.747694 2.176319 1.932977 2.005176 1.980405 2.192102 2.142529 2.082900 2.046221 2.196844 2.381762 2.182614 2.224689 2.168126 1.948556 2.118559 2.214982 2.684214 2.602894 2.678391 3.214585 2.601109 2.909240 2.422439 2.424727 2.086308 2.327920 2.208878 2.571458 2.283506 2.432509 2.375111 2.499470 2.412082 2.285610 1.960932 2.378464 2.393311 2.313685 2.449952 2.518258 2.781866 3.028564 2.855872 2.596242 2.785064 2.774095 2.857142 2.882696 2.695143 2.797922 2.917809 2.757485 2.798438 2.978136 2.835768 2.932589 2.881955 2.868922 2.739284 2.748049 2.819828 2.654763 2.937684 2.773441 2.638115 2.534334 2.851325 3.037908 2.892117 2.612094 2.556443 2.832535 2.843825 2.725714 2.791163 2.722791 2.730109 2.827296 2.883408 2.734624 2.843676 2.727378 2.646592 2.791100 2.917807 3.053512 2.878780 2.810337 2.705474 2.756211 2.834976 3.006978 3.007081 2.881500 2.887657 2.944004 3.024390 3.225456 3.144443 3.379544 3.848295 3.682414 5.123174 57.410701 57.407988 57.407724 57.406438 57.391177 57.391233 57.394080 57.394139 57.399768 57.405880 57.408831 57.407431 57.409724 57.406531 57.411784 57.401337 57.402484 57.397316 57.407972 57.397917 57.390621 57.400217 57.394228 57.390842 57.386988 57.384623 57.391963 80.069637 80.069661 105.844667 1.222318005282D+03 PT26136.300S 2018-01-10T20:06:47.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13225 0.85944 0.94309 0.90959 1.24348 1.20849 1.02186 0.46759 0.44260 0.22369 1.15933 0.83091 0.82534 0.77505 1.04647 0.96308 1.01332 0.22491 0.15121 0.18435 1.15934 0.83090 0.82591 0.77591 0.93168 0.91529 1.17419 0.09626 0.06632 0.39612 1.17420 0.81378 0.71093 0.74466 0.88534 0.87451 0.91153 0.07084 0.07397 0.17755 1.17428 0.81371 0.74440 0.40590 0.84465 0.87329 0.90197 0.14778 -0.02959 -0.08484 1.17431 0.81388 0.74801 0.40139 0.87273 0.85351 0.88888 -0.02107 -0.01605 -0.17459 1.17432 0.81387 0.74948 0.40420 0.89294 0.92066 0.79891 -0.11345 -0.29897 0.18408 1.17431 0.81370 0.75093 0.48587 0.82046 0.87923 0.92211 0.10916 -0.06824 -0.07230 1.17437 0.81373 0.76764 0.36699 0.81124 0.83152 0.91756 0.11175 0.03902 -0.05346 1.17429 0.81378 0.75271 0.43368 0.82916 0.88379 0.91856 0.06943 -0.16627 -0.13828 1.17435 0.81394 0.74961 0.55769 0.86620 0.87734 0.88810 0.17254 0.15259 0.22997 1.17434 0.81390 0.74823 0.57472 0.93045 0.93424 0.77027 0.06121 0.20349 0.22342 1.17435 0.81385 0.75183 0.55613 0.87957 0.86951 0.88280 0.19902 0.02028 0.17906 1.17433 0.81392 0.74770 0.56709 0.93390 0.93146 0.77149 0.06438 0.18684 0.23882 1.17433 0.81393 0.75197 0.53276 0.82377 0.89621 0.91509 0.20064 0.17152 0.08706 1.17429 0.81404 0.74345 0.54378 0.84412 0.88326 0.92814 0.21696 0.13151 0.17019 1.17434 0.81395 0.75144 0.55865 0.81929 0.89163 0.92011 0.22588 0.20568 0.11056 1.17441 0.81401 0.76604 0.33641 0.84733 0.83123 0.89343 -0.04918 0.03461 -0.11463 1.17441 0.81400 0.76569 0.33681 0.82572 0.94289 0.80438 -0.11483 -0.19247 0.18184 1.17428 0.81403 0.74429 0.53224 0.88469 0.88402 0.88364 0.22611 0.11852 0.12413 1.17428 0.81402 0.74420 0.54010 0.93272 0.90969 0.80951 0.10904 0.09576 0.27481 1.17428 0.81401 0.74322 0.54802 0.87197 0.89329 0.88859 0.14252 0.15667 0.19466 1.17428 0.81402 0.74422 0.54160 0.92906 0.91823 0.80392 0.08839 0.11951 0.26510 1.17435 0.81395 0.75310 0.54305 0.81107 0.88027 0.93778 0.20905 0.18241 0.14177 1.17437 0.81406 0.75243 0.53297 0.81041 0.87235 0.94210 0.16986 0.05980 0.16667 1.17436 0.81412 0.75213 0.52681 0.81918 0.87878 0.93111 0.21206 0.13773 0.00849 1.17427 0.81433 0.73416 0.70122 0.89385 0.91624 0.87259 0.18490 0.19440 0.16349 1.17427 0.81433 0.73427 0.70044 0.92160 0.87114 0.88926 0.20480 0.16250 0.17230 1.17427 0.81433 0.73424 0.70055 0.90411 0.87202 0.90623 0.19772 0.15083 0.19491 1.17427 0.81433 0.73431 0.69996 0.92330 0.81572 0.94302 0.20862 0.11388 0.21889 0.50675 0.29886 0.52139 0.24918 0.51945 0.23968 0.51181 0.20636 0.51827 0.22669 0.51940 0.26734 0.51900 0.26117 0.51862 0.24170 0.52124 0.25913 0.52151 0.25966 0.52175 0.26175 0.52138 0.26140 0.52017 0.23843 0.51954 0.25136 0.51998 0.24964 0.48361 0.16400 0.51382 0.26628 0.51464 0.25268 0.51396 0.26289 0.51388 0.26574 0.51406 0.26286 0.51509 0.25427 0.51481 0.25305 0.51407 0.26273 0.51402 0.26789 0.51505 0.25380 0.51398 0.26702 0.51412 0.26306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N N C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.452079 -0.173976 -0.171919 -0.437300 0.208463 0.458997 0.473967 0.184762 0.219628 0.429127 -0.482334 -0.434258 -0.326394 -0.429917 -0.367285 -0.449735 -0.471511 0.466330 0.461558 -0.385956 -0.404140 -0.427225 -0.398331 -0.446804 -0.295010 -0.254783 -0.649454 -0.644909 -0.649220 -0.646293 0.194385 0.229429 0.240870 0.281831 0.255046 0.213252 0.219835 0.239679 0.219631 0.218824 0.216497 0.217216 0.241408 0.229095 0.230377 0.352396 0.219903 0.232683 0.223151 0.220375 0.223084 0.230639 0.232139 0.223200 0.218092 0.231150 0.218995 0.222819 0.00000 -9.92425 -9.92013 -9.92003 -9.91994 -9.91975 -9.91122 -9.90670 -9.90568 -9.90404 -9.90329 -9.89904 -9.89805 -9.89787 -9.89641 -9.89466 -9.88128 -9.87945 -9.87806 -9.87800 -9.87759 -9.87678 -9.87658 -9.87622 -9.87527 -9.87364 -0.96203 -0.85140 -0.85138 -0.78734 -0.75653 -0.74138 -0.73631 -0.71151 -0.67879 -0.66175 -0.66162 -0.66138 -0.65636 -0.64705 -0.63955 -0.63874 -0.61562 -0.58083 -0.56526 -0.56021 -0.55105 -0.52683 -0.52197 -0.51537 -0.49925 -0.49114 -0.48384 -0.45995 -0.45848 -0.45374 -0.44113 -0.42336 -0.42220 -0.41106 -0.40304 -0.40211 -0.40194 -0.39193 -0.38724 -0.38216 -0.37995 -0.37267 -0.36650 -0.36236 -0.35817 -0.35572 -0.35410 -0.35394 -0.35322 -0.35172 -0.34803 -0.33892 -0.33486 -0.33030 -0.32792 -0.32724 -0.31797 -0.30560 -0.30402 -0.30016 -0.29539 -0.29092 -0.28708 -0.28090 -0.26776 -0.26726 -0.26352 -0.23798 -0.23021 -0.21888 -0.20366 -0.20127 -0.19673 -0.17431 -0.14627 -0.14013 -0.06082 -0.02930 -0.01657 -0.00577 -0.00408 0.00233 0.01074 0.04114 0.05925 0.08096 0.08114 0.08994 0.09033 0.09550 0.10250 0.10450 0.10455 0.10916 0.11331 0.11876 0.12487 0.13445 0.13534 0.13784 0.14287 0.14403 0.14594 0.14937 0.15010 0.15103 0.15198 0.15561 0.15976 0.16334 0.16853 0.17110 0.17626 0.17883 0.18693 0.19253 0.19297 0.20203 0.20539 0.21135 0.21423 0.22013 0.22471 0.22569 0.22573 0.22665 0.23083 0.23567 0.24300 0.24587 0.24852 0.24986 0.25675 0.26078 0.26310 0.27131 0.27967 0.28641 0.29205 0.29555 0.30388 0.31093 0.31749 0.32237 0.32507 0.32727 0.33309 0.33520 0.33702 0.33835 0.34195 0.34400 0.34867 0.35371 0.35434 0.35921 0.36068 0.36317 0.36422 0.36789 0.37180 0.37296 0.37629 0.38209 0.38476 0.38577 0.38852 0.39356 0.39815 0.40066 0.40271 0.40405 0.40952 0.41253 0.41565 0.42157 0.42871 0.43441 0.43480 0.44062 0.44099 0.44508 0.44736 0.45072 0.45691 0.45855 0.46303 0.47227 0.47499 0.47842 0.48374 0.49075 0.49210 0.49715 0.50208 0.52204 0.53656 0.54542 0.55449 0.56230 0.56720 0.57492 0.58065 0.58649 0.59139 0.59888 0.60439 0.60819 0.61965 0.62388 0.63525 0.64267 0.64903 0.65330 0.66975 0.67435 0.68269 0.69185 0.69604 0.70039 0.70833 0.71147 0.72665 0.73503 0.76676 0.77306 0.77787 0.78287 0.79759 0.80793 0.81214 0.82484 0.83673 0.84854 0.85297 0.86806 0.89511 0.90311 0.91619 0.92141 0.92877 0.93559 0.94521 0.96021 0.96587 0.97307 0.98023 0.98189 1.00196 1.01184 1.01640 1.02051 1.03331 1.03640 1.04018 1.06158 1.06183 1.06526 1.06708 1.07888 1.09020 1.09533 1.10682 1.11077 1.11545 1.12466 1.12929 1.13611 1.14264 1.14383 1.16051 1.16632 1.16947 1.18612 1.19534 1.19706 1.22268 1.23195 1.26140 1.28186 1.31994 1.32696 1.33388 1.34023 1.35664 1.39344 1.42510 1.44644 1.45334 1.48241 1.51981 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13231 0.85940 0.94701 0.91463 1.24718 1.19950 1.00666 0.47780 0.43333 0.21371 1.15905 0.83126 0.80460 0.69854 0.99772 1.01584 1.08865 0.13616 0.17473 0.24846 1.15905 0.83126 0.80460 0.69816 0.93846 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0.73331 0.70167 0.93717 0.87492 0.87164 0.20704 0.17357 0.15889 1.17426 0.81439 0.73329 0.70200 0.90008 0.86473 0.91902 0.19681 0.14858 0.19415 1.17426 0.81439 0.73330 0.70195 0.90308 0.85679 0.92394 0.19849 0.14226 0.19836 0.51596 0.29174 0.51740 0.25511 0.51699 0.25345 0.51520 0.23466 0.51664 0.24322 0.51837 0.25096 0.51388 0.27309 0.51590 0.24744 0.51875 0.25144 0.51888 0.25178 0.51907 0.25095 0.51893 0.24978 0.51683 0.24585 0.51653 0.25987 0.51638 0.25720 0.48531 0.16517 0.51114 0.25931 0.51127 0.25850 0.51384 0.27434 0.51111 0.25869 0.51383 0.27423 0.51134 0.25965 0.51102 0.25871 0.51383 0.27413 0.51130 0.25891 0.51114 0.25957 0.51136 0.25832 0.51378 0.27403 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N N C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.431527 -0.155009 -0.156120 -0.390926 0.212692 0.488683 0.413461 0.178330 0.175149 0.429615 -0.457946 -0.380720 -0.359170 -0.396594 -0.399480 -0.431449 -0.474797 0.396244 0.397791 -0.371549 -0.400693 -0.399506 -0.389975 -0.444980 -0.270436 -0.256573 -0.647402 -0.646868 -0.647301 -0.646838 0.192297 0.227486 0.229555 0.250147 0.240135 0.230665 0.213023 0.236667 0.229810 0.229343 0.229978 0.231296 0.237321 0.223599 0.226417 0.349522 0.229552 0.230231 0.211823 0.230192 0.211940 0.229008 0.230272 0.212035 0.229784 0.229294 0.230314 0.212189 0.00000 1.88473604e-01 -5.36060352e-01 8.50145646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4791 -1.3625 2.1609 2.5991 -144.8859 -154.1846 -161.9369 4.3412 -2.8708 -0.2136 8.7833 -0.5154 -8.2678 4.3412 -2.8708 -0.2136 167.4535 -33.7918 43.2706 -102.1112 -33.0251 9.6404 -30.6094 35.3356 45.7301 22.1339 -8301.0908 -7722.0074 -1742.6381 -192.8875 134.4194 -173.2522 481.6118 140.5743 694.2932 -2607.7003 -2022.4777 -1609.8260 312.3987 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0.000007120 0.000000330 0.000002929 0.000001779 0.000002110 0.000004164 0.000001466 0.000003602 0.000000766 0.000002347 0.000002872 -0.000000411 0.000004379 0.000003911 -0.000006017 -0.000003692 -0.000001574 0.000000445 -0.000001963 -0.000000205 0.000005472 -0.000002039 -0.000004064 0.000000592 -0.000001754 0.000005389 0.000000847 -0.000000557 0.000000802 -0.000001976 -0.000000803 -0.000001301 0.000003082 0.000002275 0.000004763 -0.000002990 0.000000397 -0.000002539 0.000002752 0.000001447 0.000003780 -0.000002237 0.000002039 -0.000001413 0.000001764 0.000000594 0.000000359 0.000000699 -0.000003737 -0.000000421 -0.000002172 0.000004776 -0.000004158 0.000005538 -0.000003074 -0.000000924 -0.000005634 0.000001788 -0.000002532 -0.000001083 0.000002437 0.000001876 0.000002297 0.000002934 0.000002465 0.000001283 0.000002525 0.000002702 0.000002050 -0.000008461 -0.000007798 -0.000000884 -0.000002000 0.000006093 -0.000001364 -0.000004078 0.000003879 -0.000000817 -0.000001297 0.000002072 -0.000005426 -0.000001157 -0.000003969 -0.000001811 -0.000003015 0.000003143 -0.000002727 -0.000000896 0.000002381 -0.000003563 0.000001145 -0.000005226 0.000000461 -0.000001140 -0.000002400 -0.000000430 -0.000002531 -0.000001598 0.000002939 -0.000003666 -0.000002128 -0.000000687 -0.000000169 -0.000003153 -0.000000580 -0.000002114 -0.000003766 0.000001599 368.3016999999997 AuxInfo=1/0/N:27,28,29,30,26,25,24,15,11,13,12,14,17,20,22,21,23,16,10,6,7,18,19,8,9,4,5,2,3,1/E:(1,2,3,4)(9,10,11,12)(14,15,16,17)(20,21)(22,23)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.3/rA:58ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s5;s8;s6;s7;s6;s7;s8;s9;s10s16;s2;s3;s11s18;s12s19;s13s18;s14s19;s10;s15;s24s25;s2;s2;s3;s3;s4;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s1;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000239126 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C27H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.3016999999997 0 1 AuxInfo=1/0/N:27,28,29,30,26,25,24,15,11,13,12,14,17,20,22,21,23,16,10,6,7,18,19,8,9,4,5,2,3,1/E:(1,2,3,4)(9,10,11,12)(14,15,16,17)(20,21)(22,23)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.3/rA:58ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s5;s8;s6;s7;s6;s7;s8;s9;s10s16;s2;s3;s11s18;s12s19;s13s18;s14s19;s10;s15;s24s25;s2;s2;s3;s3;s4;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s1;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20155.inp" -scrdir="/scratch/" chk=000239126-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 000239126 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000048 0.045869 0.012385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.132614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2728.2402373130 356 832 356 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C27H28N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.3016999999997 AuxInfo=1/0/N:27,28,29,30,26,25,24,15,11,13,12,14,17,20,22,21,23,16,10,6,7,18,19,8,9,4,5,2,3,1/E:(1,2,3,4)(9,10,11,12)(14,15,16,17)(20,21)(22,23)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.3/rA:58ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s5;s8;s6;s7;s6;s7;s8;s9;s10s16;s2;s3;s11s18;s12s19;s13s18;s14s19;s10;s15;s24s25;s2;s2;s3;s3;s4;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s1;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1409179 0.1166315 0.0741208 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= 27966 NPrTT= 142492 LenC2= 22571 LenP2D= 67685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.05D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 334 336 337 338 338 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1228.27136032214 -1228.41799929035 -0.146638968210 -1228.64621058207 -0.228211291723 -1227.98131750739 0.664893074680 -1228.64280719107 -0.661489683682 -1228.72324456944 -0.080437378370 -1228.72391932941 -0.000674759974 -1228.72402929299 -0.000109963573 -1228.72403060025 -0.000001307264 -1228.72392638829 0.000104211965 -1228.72394539962 -0.000019011334 -1228.72394205144 0.000003348182 -1228.72394589283 -0.000003841392 -1228.72394601048 -0.000000117654 -1228.72394601375 -0.000000003263 -1228.72394601395 -0.000000000207 -1228.72394601407 -0.000000000112 -1228.72394601 17 1.222318449680e+03 -8.314059342662e+03 3.134776709655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403738 IEndB= 403738 NGot= 939524096 MDV= 939264091 LenX= 939264091 LenY= 939136914 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523156 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= 670000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 8.24D+02 1.28D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 1.83D+02 1.92D+00. 174 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 8.89D-01 7.64D-02. 174 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 2.53D-04 1.57D-03. 112 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 5.97D-08 2.03D-05. 17 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 7.97D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 5.28D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 828 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.088 6.130 381.423 0.968 -20.250 267.539 561.052 7.793 698.844 2.982 -62.434 586.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11996.500S 2018-01-10T21:21:25.000+01:00 -18.78262 -14.00623 -14.00619 -9.95745 -9.92455 -9.92421 -9.92013 -9.92002 -9.91994 -9.91975 -9.91122 -9.90670 -9.90569 -9.90404 -9.90330 -9.89903 -9.89805 -9.89788 -9.89641 -9.89466 -9.88127 -9.87943 -9.87805 -9.87800 -9.87759 -9.87676 -9.87658 -9.87621 -9.87525 -9.87362 -0.96204 -0.85140 -0.85138 -0.78734 -0.75653 -0.74137 -0.73631 -0.71151 -0.67879 -0.66175 -0.66162 -0.66138 -0.65636 -0.64705 -0.63955 -0.63874 -0.61562 -0.58083 -0.56527 -0.56021 -0.55105 -0.52682 -0.52196 -0.51536 -0.49925 -0.49114 -0.48384 -0.45994 -0.45847 -0.45375 -0.44113 -0.42335 -0.42219 -0.41106 -0.40304 -0.40211 -0.40194 -0.39192 -0.38724 -0.38216 -0.37994 -0.37267 -0.36650 -0.36235 -0.35817 -0.35572 -0.35411 -0.35394 -0.35322 -0.35172 -0.34803 -0.33892 -0.33486 -0.33030 -0.32792 -0.32724 -0.31798 -0.30560 -0.30402 -0.30016 -0.29539 -0.29092 -0.28708 -0.28090 -0.26775 -0.26725 -0.26353 -0.23798 -0.23020 -0.21888 -0.20367 -0.20127 -0.19672 -0.17432 -0.14626 -0.14013 -0.06082 -0.02931 -0.01657 -0.00577 -0.00407 0.00233 0.01074 0.04113 0.05925 0.08098 0.08115 0.08994 0.09033 0.09549 0.10250 0.10450 0.10455 0.10918 0.11332 0.11875 0.12488 0.13445 0.13533 0.13784 0.14287 0.14404 0.14595 0.14939 0.15016 0.15104 0.15200 0.15561 0.15976 0.16336 0.16853 0.17111 0.17625 0.17883 0.18695 0.19252 0.19297 0.20203 0.20538 0.21134 0.21421 0.22010 0.22472 0.22571 0.22573 0.22666 0.23081 0.23565 0.24299 0.24587 0.24852 0.24985 0.25674 0.26074 0.26310 0.27132 0.27961 0.28641 0.29206 0.29552 0.30386 0.31092 0.31749 0.32239 0.32506 0.32726 0.33307 0.33521 0.33704 0.33833 0.34194 0.34400 0.34869 0.35371 0.35434 0.35923 0.36069 0.36318 0.36421 0.36787 0.37179 0.37295 0.37628 0.38210 0.38480 0.38578 0.38851 0.39355 0.39819 0.40065 0.40273 0.40406 0.40955 0.41258 0.41566 0.42160 0.42873 0.43443 0.43482 0.44062 0.44101 0.44511 0.44737 0.45075 0.45694 0.45859 0.46311 0.47227 0.47502 0.47844 0.48377 0.49078 0.49218 0.49718 0.50210 0.52202 0.53658 0.54544 0.55450 0.56234 0.56721 0.57492 0.58065 0.58652 0.59141 0.59889 0.60441 0.60816 0.61968 0.62389 0.63526 0.64267 0.64904 0.65333 0.66976 0.67437 0.68269 0.69188 0.69604 0.70038 0.70835 0.71149 0.72666 0.73509 0.76678 0.77313 0.77789 0.78293 0.79764 0.80793 0.81213 0.82486 0.83675 0.84856 0.85298 0.86807 0.89513 0.90310 0.91618 0.92140 0.92875 0.93561 0.94521 0.96019 0.96587 0.97308 0.98024 0.98190 1.00190 1.01182 1.01638 1.02053 1.03331 1.03641 1.04021 1.06157 1.06182 1.06527 1.06709 1.07887 1.09021 1.09536 1.10681 1.11077 1.11545 1.12469 1.12930 1.13612 1.14265 1.14381 1.16050 1.16629 1.16949 1.18608 1.19535 1.19704 1.22272 1.23193 1.26139 1.28186 1.31994 1.32696 1.33390 1.34024 1.35664 1.39343 1.42509 1.44642 1.45340 1.48242 1.51984 1.54080 1.55350 1.59968 1.61387 1.80324 22.28868 22.38991 22.41354 22.49093 22.53579 22.53604 22.57956 22.58047 22.58202 22.59939 22.60728 22.61250 22.61991 22.62829 22.63410 22.67843 22.68964 22.69295 22.71453 22.75486 22.77001 22.78085 22.78844 22.79985 22.81498 22.82720 22.83704 31.57083 31.57191 41.55435 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N N C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.431551 -0.155073 -0.156033 -0.390709 0.212271 0.488452 0.413560 0.178475 0.175275 0.429627 -0.457830 -0.380786 -0.359213 -0.396474 -0.399637 -0.431433 -0.474725 0.396437 0.397714 -0.371459 -0.400699 -0.399513 -0.389932 -0.444900 -0.270414 -0.256608 -0.647333 -0.646785 -0.647294 -0.646879 0.192241 0.227405 0.229538 0.250187 0.240088 0.230722 0.213011 0.236651 0.229739 0.229276 0.229964 0.231324 0.237315 0.223598 0.226439 0.349542 0.229512 0.230206 0.211805 0.230151 0.211895 0.228981 0.230262 0.212035 0.229779 0.229295 0.230332 0.212179 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.082010 -0.155073 -0.156033 -0.198468 0.212271 0.488452 0.413560 0.178475 0.175275 0.429627 -0.230424 -0.151248 -0.109026 -0.156387 -0.168915 -0.218423 -0.238074 0.396437 0.397714 -0.141720 -0.171423 -0.169548 -0.158607 -0.207585 -0.046816 -0.030169 0.024190 0.024241 0.024781 0.024927 0.00000 -1.76116213e-01 -7.02381528e-01 7.22444077e-01 3.54088483e+02 6.12996395e+00 3.81422803e+02 9.67664962e-01 -2.02504590e+01 2.67538914e+02 -8.7118 -1.9143 -0.0006 -0.0001 0.0006 5.6631 11.1463 23.0730 25.3842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5471 23.0065 25.3730 37.0475 40.9461 46.4720 68.4618 73.2630 75.5891 81.6639 101.6943 112.7719 126.2030 133.9301 164.4051 174.4470 178.5165 199.5488 206.2438 212.3265 218.3589 229.7813 275.3552 291.2493 298.9187 325.3781 326.9285 333.3976 361.9655 389.5311 414.6350 418.5448 421.1405 424.1673 426.0166 459.8474 472.1368 478.2565 513.5813 516.7820 522.5804 527.5995 533.9425 569.0971 573.8324 630.3804 633.2358 639.5668 667.5632 689.4891 705.5304 718.6518 731.6684 740.1291 750.6860 767.4094 784.8505 787.9630 802.6844 804.2091 807.6889 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