Gaussian 09 GINC-KIMIK2024 CBGUSER 000197198 EM64L-G09RevD.01 30-Oct-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 286.2194999999998 0 1 AuxInfo=1/0/N:23,13,12,16,19,21,7,10,22,8,15,14,20,5,11,18,9,6,17,4,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,16.3,17.3,19.3/rA:48OONCCCCCC3CC3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s6;s4;s3s7;s8s9;s4;s5;s3;s9;s11;s1s14;s2s15;s16s18;s17;s20;s1s21;s20;s5;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s19;s2;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20898.inp" -scrdir="/scratch/" chk=000197198.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 000197198 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 21 22 23 23 23 17 22 18 43 6 10 14 5 7 9 12 6 13 24 8 25 10 26 27 11 28 29 11 15 30 31 16 32 33 34 35 36 37 17 38 39 18 40 19 41 20 19 42 21 23 22 44 45 46 47 48 1.4141 1.3965 1.3784 0.9865 1.4993 1.4988 1.501 1.5573 1.5538 1.5259 1.5377 1.5511 1.5292 1.1198 1.546 1.1222 1.535 1.1074 1.1058 1.5038 1.1113 1.1093 1.4147 1.3978 1.1121 1.1136 1.4027 1.0952 1.0958 1.0964 1.095 1.0958 1.0971 1.4837 1.1172 1.1177 1.4022 1.0885 1.3965 1.0902 1.3759 1.399 1.0834 1.4493 1.4761 1.3679 1.0716 1.0662 1.0985 1.1041 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 6 6 10 5 5 5 7 7 9 4 4 4 6 6 13 3 3 3 5 5 8 4 4 4 10 10 26 6 6 6 11 11 28 4 4 11 3 3 3 7 7 30 8 8 9 4 4 4 32 32 33 5 5 5 35 35 36 3 3 3 17 17 38 9 9 18 11 11 19 1 1 14 2 2 15 16 16 18 17 17 21 20 20 22 1 1 21 20 20 20 46 46 47 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 22 43 10 14 14 7 9 12 9 12 12 6 13 24 13 24 24 5 8 25 8 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 15 15 7 30 31 30 31 31 9 16 16 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 40 40 19 41 41 14 20 20 15 19 19 18 42 42 21 23 23 22 44 44 21 45 45 46 47 48 47 48 48 105.795 111.9264 112.6969 111.4443 111.283 107.5499 110.8599 109.7109 107.9853 108.8969 111.7129 108.3525 113.4781 107.8721 110.9849 107.7817 108.179 107.306 115.5991 106.2712 110.822 108.5474 108.0254 112.5601 109.1116 109.9803 109.4614 109.247 106.2841 115.0848 108.3043 109.6457 108.4282 109.5017 105.4205 120.6498 120.0001 119.2988 110.1567 112.5755 107.633 110.091 109.3826 106.8796 122.5035 117.5935 119.8993 111.3839 111.916 111.3315 107.1837 107.5475 107.2338 111.5483 111.2183 111.8582 107.1697 107.6483 107.15 110.2647 113.4009 108.0512 109.5233 108.7114 106.7244 119.3485 121.8945 118.7569 121.443 119.7314 118.8254 113.239 109.9627 136.7884 115.0621 122.5669 122.3708 117.6331 120.8044 121.5623 106.6088 127.5506 125.8406 106.96 124.8205 128.2195 110.6728 113.1669 136.1603 111.6629 111.1684 111.3446 107.2607 107.5652 107.6259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 22 22 17 17 43 43 10 10 10 14 14 14 6 6 6 14 14 14 6 6 6 10 10 10 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 5 5 5 7 7 7 9 9 9 4 4 4 13 13 13 24 24 24 4 4 4 6 6 6 24 24 24 3 3 3 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 6 6 28 28 29 29 4 4 15 15 4 4 11 11 8 8 9 9 3 3 38 38 39 39 9 9 40 40 11 11 41 41 1 1 14 14 2 2 15 15 17 17 23 23 17 17 17 21 21 21 20 20 44 44 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 17 17 22 22 18 18 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 22 14 20 21 45 15 19 5 8 25 5 8 25 7 30 31 7 30 31 17 38 39 17 38 39 6 13 24 6 13 24 6 13 24 10 26 27 10 26 27 10 26 27 11 15 11 15 11 15 32 33 34 32 33 34 32 33 34 3 8 25 3 8 25 3 8 25 35 36 37 35 36 37 35 36 37 11 28 29 11 28 29 11 28 29 3 30 31 3 30 31 3 30 31 9 16 9 16 9 16 8 16 8 16 18 40 18 40 19 41 19 41 1 20 1 20 1 20 2 19 2 19 18 42 18 42 21 23 21 23 16 42 16 42 22 44 22 44 46 47 48 46 47 48 1 45 1 45 -178.7609 0.2889 -0.2617 179.6565 179.717 -0.1627 -62.721 61.4819 -178.6984 171.3355 -64.4616 55.3581 56.5293 -66.7624 175.7143 -177.4402 59.268 -58.2553 -167.4514 69.3223 -48.766 65.8287 -57.3976 -175.4859 -61.2256 175.032 55.2003 56.619 -67.1235 173.0449 -179.5278 56.7298 -63.1019 55.8409 -65.8798 177.9048 -63.8501 174.4292 58.2139 174.6668 52.9461 -63.2692 -27.5592 155.0628 90.0198 -87.3582 -150.259 32.363 48.2763 168.2454 -71.7579 -69.1877 50.7814 170.7782 171.6294 -68.4015 51.5953 64.6417 -62.4202 179.1035 -170.1321 62.806 -55.6703 -51.8427 -178.9046 62.6191 171.7546 -68.6562 51.1167 49.4602 169.0493 -71.1778 -68.5884 51.0007 170.7736 -84.7586 153.7421 39.1929 37.5925 -83.9068 161.5441 156.3848 34.8854 -79.6637 -52.8292 71.9006 -170.9421 68.6927 -166.5775 -49.4202 -175.307 -50.5772 66.5801 -7.4084 173.2961 114.0237 -65.2718 -131.4359 49.2686 2.4201 -178.3002 179.8163 -0.904 178.3122 -1.5481 0.8988 -178.9615 179.6916 -0.4095 0.3769 -179.7241 -130.2072 51.0973 -4.749 176.5554 111.5117 -67.1839 179.7409 -0.3792 -0.3944 179.4855 0.1487 179.9984 -179.7511 0.0986 -0.2076 179.7824 178.5172 -1.4928 179.7207 -0.1277 -0.1503 -179.9987 0.0436 -179.9411 -179.9466 0.0687 -137.0526 -17.3048 102.6919 42.9356 162.6833 -77.3199 0.1391 -179.7523 -179.8769 0.2317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15743 LenP2D= 49949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.99D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00268 0.00368 0.00493 0.00554 0.00560 0.00879 0.00963 0.01170 0.01198 0.01332 0.01492 0.01530 0.01653 0.01912 0.01972 0.01982 0.02067 0.02082 0.02088 0.02093 0.02105 0.02118 0.02345 0.02823 0.02959 0.03521 0.04013 0.04141 0.04415 0.04501 0.04624 0.04740 0.04902 0.05067 0.05221 0.05289 0.05409 0.05479 0.05550 0.05568 0.05688 0.05799 0.06372 0.06458 0.06773 0.07337 0.07417 0.08286 0.08364 0.08607 0.08975 0.09679 0.09916 0.10642 0.10912 0.12556 0.13353 0.14270 0.14465 0.15632 0.15794 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16023 0.16046 0.16106 0.16476 0.16822 0.18829 0.22051 0.22402 0.22500 0.22805 0.23460 0.23840 0.24760 0.24924 0.24969 0.25216 0.25487 0.25756 0.26997 0.27684 0.28064 0.28813 0.28959 0.29626 0.30304 0.30979 0.31363 0.31532 0.31687 0.31803 0.32060 0.32236 0.32354 0.32460 0.32527 0.32701 0.32878 0.33069 0.33244 0.33803 0.33877 0.34018 0.34081 0.34152 0.34176 0.34234 0.34503 0.34703 0.34883 0.35072 0.35398 0.36026 0.37207 0.38160 0.38628 0.38998 0.41428 0.41795 0.43949 0.44538 0.45397 0.45767 0.47252 0.47833 0.49922 0.50302 0.54042 RFO step: Lambda=-8.88948210D-08. 1 2 0.00090494 0.00000043 0.00000036 0.00000013 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 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 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2.68387 2.65531 2.66557 1.86923 2.82209 2.80511 2.80794 2.96014 2.96515 2.91479 2.92854 2.92862 2.91846 2.09681 2.94758 2.09588 2.90714 2.09405 2.09233 2.88600 2.09689 2.09457 2.69904 2.67405 2.11063 2.08900 2.67560 2.09062 2.08919 2.08628 2.09161 2.08654 2.08791 2.84004 2.11329 2.09502 2.66334 2.06575 2.66357 2.07379 2.62590 2.67227 2.07462 2.74837 2.84968 2.61289 2.05843 2.05285 2.08961 2.08381 2.09197 1.86091 1.93038 1.98236 1.98041 1.97372 1.86870 1.91867 1.92597 1.89633 1.88606 1.96505 1.89585 1.98938 1.86623 1.95286 1.85707 1.89587 1.90548 2.01153 1.84885 1.92007 1.89161 1.88172 1.97889 1.88445 1.90788 1.90198 1.90677 1.88139 2.00129 1.88911 1.91453 1.89711 1.91576 1.83874 2.10342 2.10137 2.07704 1.92667 1.95040 1.88462 1.92275 1.91249 1.86527 2.13249 2.07436 2.07593 1.91675 1.94683 1.95670 1.86962 1.88920 1.88167 1.93015 1.93929 1.95308 1.87382 1.88629 1.87821 1.96345 1.97803 1.86737 1.86755 1.92102 1.86408 2.11395 2.11436 2.05486 2.13014 2.07577 2.07728 2.02371 1.91276 2.34672 2.03810 2.14439 2.10069 2.06861 2.10380 2.11077 1.85920 2.20741 2.21657 1.87641 2.20261 2.20416 1.91549 2.02104 2.34666 1.94009 1.92515 1.94573 1.88419 1.86991 1.89661 -3.13427 0.00372 -0.00447 3.13835 3.13964 -0.00240 -1.06122 1.10957 -3.09483 2.93576 -1.17663 0.90215 0.95278 -1.19352 3.04311 -3.04090 1.09599 -0.95057 -2.86757 1.29405 -0.75590 1.12514 -0.99642 -3.04638 -1.03523 3.05777 0.96246 1.02170 -1.16850 3.01939 -3.08382 1.00917 -1.08614 0.96401 -1.14507 3.09592 -1.10746 3.06664 1.02445 3.03863 0.92955 -1.11265 -0.50821 2.68980 1.53151 -1.55366 -2.66319 0.53482 0.82145 2.89148 -1.27946 -1.21640 0.85364 2.96588 2.97236 -1.24079 0.87146 1.09544 -1.12807 3.10166 -2.97636 1.08332 -0.97013 -0.90823 -3.13174 1.09799 3.05081 -1.15319 0.94681 0.89111 2.97029 -1.21289 -1.15382 0.92536 3.02537 -1.47397 2.68840 0.69074 0.68917 -1.43165 2.85387 2.74874 0.62792 -1.36974 -0.91231 1.25003 -2.98575 1.18685 -2.93400 -0.88659 -3.04485 -0.88251 1.16491 -0.17043 3.00225 1.94601 -1.16449 -2.33448 0.83820 0.08332 -3.08939 -3.11391 -0.00344 3.08804 -0.05752 0.00203 3.13965 3.11528 -0.02707 0.00375 -3.13860 -2.16443 0.98191 0.01889 -3.11795 2.03811 -1.09873 3.14038 -0.00078 0.00263 -3.13853 -0.00249 3.13855 3.13986 -0.00229 -0.00161 -3.13856 3.13544 -0.00150 -3.14017 0.00197 0.00096 -3.14008 -0.00115 3.14056 3.13576 -0.00571 -2.31800 -0.22860 1.88013 0.82917 2.91858 -1.25588 0.00352 -3.13962 -3.13819 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.004646 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.713027e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 21 22 23 23 23 17 22 18 43 6 10 14 5 7 9 12 6 13 24 8 25 10 26 27 11 28 29 11 15 30 31 16 32 33 34 35 36 37 17 38 39 18 40 19 41 20 19 42 21 23 22 44 45 46 47 48 1.4202 1.4051 1.4105 0.9891 1.4933 1.4843 1.4858 1.5664 1.5691 1.5425 1.5497 1.5498 1.5444 1.1096 1.5598 1.1091 1.5384 1.1081 1.1072 1.5272 1.1096 1.1084 1.4283 1.4151 1.1169 1.1055 1.4159 1.1063 1.1056 1.104 1.1068 1.1042 1.1049 1.5029 1.1183 1.1087 1.4094 1.0931 1.4095 1.0974 1.3896 1.4141 1.0978 1.4544 1.5079 1.3827 1.0893 1.0863 1.1058 1.1027 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 18 6 6 10 5 5 5 7 7 9 4 4 4 6 6 13 3 3 3 5 5 8 4 4 4 10 10 26 6 6 6 11 11 28 4 4 11 3 3 3 7 7 30 8 8 9 4 4 4 32 32 33 5 5 5 35 35 36 3 3 3 17 17 38 9 9 18 11 11 19 1 1 14 2 2 15 16 16 18 17 17 21 20 20 22 1 1 21 20 20 20 46 46 47 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 22 43 10 14 14 7 9 12 9 12 12 6 13 24 13 24 24 5 8 25 8 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 15 15 7 30 31 30 31 31 9 16 16 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 40 40 19 41 41 14 20 20 15 19 19 18 42 42 21 23 23 22 44 44 21 45 45 46 47 48 47 48 48 106.6216 110.6171 113.5923 113.4783 113.0833 107.0647 109.9392 110.3528 108.6454 108.0663 112.5859 108.6246 113.9828 106.9263 111.8928 106.4012 108.6252 109.1793 115.2575 105.9351 110.0042 108.3804 107.8112 113.3806 107.9741 109.3173 108.981 109.2453 107.7886 114.6655 108.2303 109.6918 108.7034 109.7718 105.3472 120.5176 120.398 119.0067 110.3985 111.7521 107.9807 110.1618 109.5741 106.8685 122.1804 118.8541 118.9422 109.8274 111.5483 112.1109 107.1218 108.2399 107.8052 110.5952 111.1144 111.9087 107.3614 108.0731 107.6046 112.5022 113.3363 106.9939 107.0031 110.0638 106.7954 121.1194 121.1497 117.7305 122.0481 118.9312 119.0207 115.9491 109.5945 134.4561 116.7711 122.8676 120.3613 118.5221 120.5417 120.9362 106.5227 126.4724 127.0042 107.5095 126.1968 126.2937 109.7511 115.7889 134.46 111.1723 110.3079 111.4892 107.9469 107.1348 108.6533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 22 22 17 17 43 43 10 10 10 14 14 14 6 6 6 14 14 14 6 6 6 10 10 10 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 5 5 5 7 7 7 9 9 9 4 4 4 13 13 13 24 24 24 4 4 4 6 6 6 24 24 24 3 3 3 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 6 6 28 28 29 29 4 4 15 15 4 4 11 11 8 8 9 9 3 3 38 38 39 39 9 9 40 40 11 11 41 41 1 1 14 14 2 2 15 15 17 17 23 23 17 17 17 21 21 21 20 20 44 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 17 17 22 22 18 18 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 14 20 21 45 15 19 5 8 25 5 8 25 7 30 31 7 30 31 17 38 39 17 38 39 6 13 24 6 13 24 6 13 24 10 26 27 10 26 27 10 26 27 11 15 11 15 11 15 32 33 34 32 33 34 32 33 34 3 8 25 3 8 25 3 8 25 35 36 37 35 36 37 35 36 37 11 28 29 11 28 29 11 28 29 3 30 31 3 30 31 3 30 31 9 16 9 16 9 16 8 16 8 16 18 40 18 40 19 41 19 41 1 20 1 20 1 20 2 19 2 19 18 42 18 42 21 23 21 23 16 42 16 42 22 44 22 44 46 47 48 46 47 48 1 45 1 -179.5782 0.2442 -0.253 179.8033 179.8958 -0.1273 -60.7804 63.5929 -177.3004 168.2133 -67.4134 51.6933 54.5647 -68.4121 174.3323 -174.2342 62.789 -54.4666 -164.3295 74.1072 -43.339 64.4127 -57.1506 -174.5968 -59.3237 175.1846 55.1339 58.5237 -66.9679 172.9813 -176.7026 57.8058 -62.245 55.2361 -65.6138 177.3816 -63.4536 175.6966 58.692 174.1056 53.2557 -63.7489 -29.1008 154.1387 87.7624 -88.9981 -152.5785 30.661 47.0704 165.6809 -73.3023 -69.6881 48.9225 169.9392 170.3176 -71.0718 49.945 62.7613 -64.6403 177.715 -170.5339 62.0645 -55.5802 -52.0391 -179.4407 62.9146 174.7929 -66.0753 54.2397 51.049 170.1808 -69.5042 -66.1163 53.0155 173.3305 -84.4229 154.0591 39.6128 39.5177 -82.0003 163.5534 157.5148 35.9968 -78.4495 -52.2567 71.6426 -171.0583 68.0234 -168.0773 -50.7782 -174.4423 -50.543 66.7561 -9.7974 171.9774 111.4616 -66.7636 -133.7906 47.9842 4.7792 -176.9971 -178.4157 -0.1921 176.9251 -3.297 0.1162 179.8941 178.4927 -1.5519 0.2092 -179.8353 -123.9794 56.255 1.1236 -178.6421 116.8052 -62.9605 179.9285 -0.049 0.1433 -179.8342 -0.1412 179.8218 179.9034 -0.1336 -0.1434 -179.8478 179.633 -0.0715 -179.9177 0.1194 0.0584 -179.9045 -0.0137 179.9636 179.6888 -0.334 -132.938 -13.2237 107.5875 47.4167 167.1311 -72.0577 0.1675 -179.9036 -179.8098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.954679 2.527630 2.587606 0.000000 3.711093 6.173788 1.484342 2.597073 2.964937 2.491464 1.538419 3.116406 3.070664 0.000000 6.072627 4.245163 3.379197 2.580033 2.892545 2.598754 3.354274 1.527194 1.428274 3.244342 0.000000 7.574346 5.106040 4.343053 1.549709 2.558091 3.910315 2.524274 4.456462 2.572331 3.921773 3.857866 0.000000 7.389935 6.401956 3.856750 2.608701 1.544369 2.563566 3.937817 3.050476 3.145126 4.447238 3.349045 3.063906 0.000000 2.478650 8.026239 1.485820 4.386444 3.825745 2.491075 3.826952 3.152349 4.736924 2.477966 4.206622 5.818107 5.024334 0.000000 7.530551 2.401430 4.856566 2.567204 3.832976 4.368141 3.354882 3.869451 1.415082 4.094919 2.450012 2.945513 4.241841 6.004139 0.000000 6.785392 3.742918 4.601428 3.870430 4.288582 3.900770 4.561245 2.534567 2.449885 4.352489 1.415879 4.987856 4.536428 5.175239 2.799649 0.000000 1.420222 8.989159 2.485082 5.316211 4.918745 3.810501 4.373283 4.601239 5.834998 3.023258 5.494798 6.621638 6.249211 1.502903 7.000980 6.442148 0.000000 8.107747 1.410500 5.769056 3.870598 4.971847 5.243435 4.567859 4.362495 2.459772 5.018670 2.836410 4.334915 5.230916 6.709785 1.409421 2.426949 7.758096 0.000000 7.778496 2.480757 5.675544 4.396872 5.169957 5.067895 5.080242 3.850504 2.855545 5.139188 2.471751 5.204548 5.367245 6.363778 2.449690 1.409548 7.520981 1.414110 0.000000 2.296023 9.921711 3.259775 5.879720 5.436463 4.596228 4.826149 5.664611 6.675527 3.762173 6.543156 6.981939 6.785681 2.667403 7.830720 7.611776 1.389602 8.734857 8.647930 0.000000 2.280203 10.735973 4.502635 7.039284 6.771907 5.910928 5.817567 6.836358 7.747180 4.709539 7.612969 8.122882 8.169996 3.773849 8.793758 8.564495 2.279410 9.620843 9.526235 1.454371 0.000000 1.405106 10.352856 4.610901 7.187476 7.045477 6.008739 5.967911 6.640601 7.630700 4.659352 7.342287 8.410356 8.447215 3.664318 8.606650 8.103818 2.265615 9.256395 9.033913 2.288480 1.382710 0.000000 3.759721 10.280536 3.483073 5.757418 5.109463 4.577492 4.876901 5.923480 6.821237 4.194734 6.851163 6.641241 6.343681 3.341479 8.027438 8.079925 2.587676 9.090469 9.125870 1.507937 2.651227 3.752589 0.000000 6.043135 7.077839 2.610580 2.167226 1.109576 2.145729 2.660554 3.485041 3.481250 3.186707 3.945367 2.774665 2.170437 3.947784 4.682104 5.355936 4.790041 5.918651 6.213548 5.023138 6.386577 6.869935 4.433286 0.000000 5.099469 7.590069 2.090309 3.491757 2.171632 1.109094 3.901818 2.172880 3.974018 3.406885 3.490347 4.717151 2.753846 2.627472 5.386578 4.684774 3.934888 6.219646 5.939319 4.616104 5.998759 6.196906 4.434891 2.473294 0.000000 5.374381 6.518930 2.789366 2.182485 2.769557 3.355937 1.108132 4.405086 3.478444 2.168792 4.331360 2.672762 4.180087 4.123849 4.284407 5.606687 4.435703 5.574673 6.150082 4.563328 5.576344 5.974825 4.339691 2.441856 4.145929 0.000000 5.623029 5.050407 3.432687 2.199437 3.492355 3.907025 1.107221 4.356045 2.745624 2.171538 3.737575 2.781651 4.781930 4.639320 3.103959 4.718177 5.052325 4.245807 4.950301 5.513100 6.313578 6.351091 5.698904 3.696052 4.941632 1.789853 0.000000 6.199999 6.195306 3.459345 3.704134 2.957006 2.178806 4.571272 1.109634 3.238039 4.178003 2.156488 4.956230 2.896646 3.921527 4.431711 2.863557 5.417284 4.810431 4.180623 6.442466 7.670990 7.514622 6.578792 3.900196 2.338886 5.261581 5.322552 0.000000 4.689203 6.237294 2.710852 3.890173 3.491942 2.196967 4.157099 1.108398 3.374174 3.245483 2.169352 5.393445 4.120339 2.752477 4.545328 2.752928 4.176887 4.844710 4.120051 5.400878 6.440578 6.061956 5.909620 4.304862 2.631959 4.950415 4.804128 1.763766 0.000000 3.832069 5.529510 2.163223 2.950422 3.497709 2.851978 2.190591 2.878906 2.829502 1.116905 2.742231 4.349359 4.815932 2.793216 3.706494 3.579026 3.481015 4.363612 4.321515 4.473308 5.269785 4.929833 5.127108 3.994092 3.827749 3.092417 2.456726 3.988054 2.807669 0.000000 3.127744 6.940883 2.106751 3.539984 3.911439 3.422598 2.174471 4.131875 4.099358 1.105465 4.304325 4.686862 5.436189 2.665047 4.986719 5.317815 2.608158 5.882991 6.038721 3.146947 3.867226 3.837771 3.768662 3.905648 4.188606 2.439657 2.547177 5.191166 4.095810 1.784963 0.000000 7.686947 6.203255 4.461816 2.188278 2.693998 4.135403 2.836595 5.001250 3.517178 4.220332 4.681624 1.106310 3.217289 5.940522 4.038604 5.918269 6.614603 5.433209 6.253615 6.764683 7.936391 8.402281 6.205541 2.458515 4.775669 2.534310 3.262134 5.466902 5.931163 4.878396 4.849938 0.000000 7.853753 4.746304 4.923349 2.209611 3.520448 4.718269 2.689248 5.159836 2.937463 4.184228 4.344597 1.105556 4.140445 6.367856 2.864092 5.318939 7.033662 4.216719 5.293798 7.373212 8.380197 8.615689 7.135710 3.705628 5.620053 2.865112 2.493205 5.770695 6.001439 4.520827 4.806748 1.779421 0.000000 8.426367 4.910055 5.066812 2.215507 2.939436 4.343398 3.505425 4.669358 2.782319 4.786131 3.982529 1.104032 2.870589 6.509930 2.965939 4.970071 7.458650 4.215936 5.090283 7.890069 9.085119 9.342570 7.517525 3.326404 5.060682 3.741675 3.746735 4.952391 5.695475 5.087019 5.648514 1.790921 1.785384 0.000000 7.486943 7.389076 4.090893 3.561204 2.193791 2.752487 4.714928 3.328176 4.092459 4.988062 4.018499 4.096464 1.106828 5.038171 5.265507 5.151595 6.282322 6.170441 6.134491 6.776456 8.205752 8.536349 6.244835 2.555821 2.479677 4.862281 5.657787 2.932611 4.279400 5.401918 5.922226 4.086379 5.187538 3.932474 0.000000 8.219630 6.606500 4.654348 2.926412 2.198365 3.521131 4.291767 4.094263 3.650583 5.096357 4.170671 2.787128 1.104163 5.924401 4.510495 5.320145 7.039110 5.593853 5.954230 7.433871 8.814233 9.193556 6.841850 2.477362 3.725415 4.364492 5.042510 3.971422 5.177855 5.550135 6.026820 2.756117 3.866679 2.390417 1.781459 0.000000 7.731078 5.699499 4.303389 2.847761 2.208908 2.917233 4.304020 2.802947 2.805891 4.750812 2.820752 3.371641 1.104899 5.385927 3.760526 3.780284 6.721199 4.527814 4.548981 7.429733 8.768577 8.890327 7.161460 3.104564 3.232582 4.779961 5.003162 2.472766 3.889765 4.869283 5.820080 3.828749 4.338760 2.964944 1.790154 1.782678 0.000000 2.460254 7.681109 2.185100 4.727578 4.353540 2.920496 4.229614 3.003082 4.718238 2.775214 3.951985 6.245103 5.461802 1.118301 5.887061 4.654533 2.119497 6.371331 5.845383 3.479366 4.314635 3.837933 4.380069 4.706974 3.185197 4.757428 4.881635 3.795430 2.259428 2.626346 3.023919 6.543120 6.726473 6.873459 5.534640 6.434832 5.609538 0.000000 3.191908 8.682795 2.097548 4.877389 3.976153 2.582766 4.579502 3.297496 5.265875 3.404734 4.618411 6.264564 4.932679 1.108668 6.615946 5.590405 2.152001 7.316981 6.883902 3.047722 4.245162 4.277170 3.427986 4.050250 2.235988 4.787167 5.500222 3.781567 2.941591 3.753476 3.690007 6.306211 6.955202 6.849557 4.703730 5.869392 5.341525 1.787806 0.000000 8.096454 2.570012 5.398168 2.789856 4.219633 5.016019 3.469414 4.771877 2.190369 4.522650 3.452277 2.609212 4.638820 6.657054 1.093133 3.892212 7.527566 2.148304 3.423167 8.213083 9.149944 9.061418 8.306152 4.890810 6.034227 4.223334 3.025144 5.344678 5.497998 4.307802 5.302086 3.680331 2.184399 2.646162 5.725885 4.666654 4.305199 6.656465 7.304540 0.000000 6.792643 4.639045 4.949833 4.747793 4.910376 4.239353 5.368780 2.710297 3.441557 4.906512 2.170789 5.958286 5.085181 5.236928 3.897049 1.097401 6.544688 3.420346 2.166088 7.803152 8.721754 8.164514 8.359925 5.967056 4.842025 6.390286 5.611467 2.825938 2.593325 4.089513 5.821937 6.828735 6.359160 5.933441 5.507987 5.974003 4.314644 4.565999 5.533340 4.989570 0.000000 8.470739 2.754710 6.635219 5.494564 6.231719 6.041720 6.132796 4.717277 3.953358 6.103699 3.463411 6.270409 6.356348 7.191504 3.449182 2.182837 8.336364 2.191147 1.097832 9.522573 10.335882 9.739861 10.084118 7.287871 6.859568 7.214613 5.947867 4.945845 4.838610 5.205001 6.952511 7.331168 6.313030 6.104277 7.068976 6.949551 5.472488 6.558995 7.694926 4.330364 2.499845 0.000000 9.717787 0.989129 7.690716 5.796760 6.944007 7.209247 6.395855 6.219891 4.441386 6.841258 4.719543 6.040907 7.094226 8.542222 3.240355 3.934787 9.532461 1.987566 2.539777 10.543797 11.319306 10.838837 10.987076 7.877969 8.168221 7.380934 5.885062 6.577757 6.577240 6.089931 7.601293 7.143972 5.723984 5.811649 8.026149 7.365995 6.304913 8.086920 9.182660 3.541700 4.660183 2.392328 0.000000 3.332168 11.622832 5.433419 7.837485 7.580073 6.834122 6.568103 7.846394 8.648354 5.601050 8.604682 8.804459 8.976738 4.805862 9.665994 9.592861 3.332271 10.546931 10.523404 2.274400 1.089285 2.209411 3.022794 7.082557 6.889447 6.190844 7.023811 8.671912 7.498633 6.228356 4.701376 8.521294 9.022039 9.798703 8.999949 9.546329 9.642671 5.397006 5.212294 9.944293 9.785159 11.350237 12.237316 0.000000 2.117218 10.832236 5.547783 8.036374 7.995151 6.929494 6.777819 7.420014 8.364288 5.457098 8.038839 9.268634 9.402481 4.567277 9.250635 8.670622 3.269183 9.796390 9.533416 3.367215 2.279512 1.086338 4.808995 7.876734 7.159703 6.849929 7.040655 8.308411 6.753991 5.577305 4.607332 9.318481 9.399995 10.205904 9.521638 10.167061 9.783773 4.546514 5.198878 9.714356 8.682683 10.158203 11.258450 2.790254 0.000000 4.393631 10.516649 4.112418 5.985393 5.521105 5.241925 4.975678 6.635135 7.171196 4.536932 7.399022 6.668918 6.798570 4.209514 8.274578 8.661551 3.369409 9.413899 9.599685 2.168203 2.921415 4.157342 1.105782 4.729387 5.227165 4.254579 5.683338 7.346309 6.705987 5.540410 3.977542 6.130991 7.049370 7.611044 6.804357 7.154821 7.665916 5.222010 4.439414 8.415106 9.047855 10.587791 11.276283 2.988065 5.142761 0.000000 4.093926 9.549715 2.763985 4.867669 4.081928 3.653274 4.198656 5.094392 5.980849 3.663142 6.037236 5.743623 5.262127 2.957867 7.234156 7.327698 2.729212 8.333860 8.387441 2.155024 3.522961 4.419812 1.102732 3.379162 3.484026 3.679479 5.139947 5.690770 5.232376 4.645797 3.515554 5.305548 6.343176 6.556446 5.156443 5.754782 6.110042 4.069306 2.960777 7.525715 7.648490 9.377036 10.273504 4.047087 5.503634 1.786125 0.000000 4.334547 11.243713 4.301766 6.652538 5.825782 5.234360 5.897853 6.569684 7.707491 5.190675 7.639634 7.525477 6.910098 3.963421 8.967891 8.855892 3.241950 10.014313 9.975882 2.173123 3.074158 4.223665 1.107041 5.123794 4.875267 5.358241 6.764964 7.100874 6.517195 6.081044 4.821422 7.036002 8.094592 8.339686 6.646626 7.413465 7.758250 4.979975 3.772411 9.282458 9.050650 10.918069 11.933756 3.263682 5.231151 1.780340 1.795122 0.000000 0.4941017 0.1445194 0.1330932 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= 269 269 269 269 270 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15672 LenP2D= 49632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.18D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.557803909343 -980.669828676025 -0.112024766682 -980.922017809892 -0.252189133867 -980.911461207953 0.010556601939 -980.982892151743 -0.071430943790 -980.984940586619 -0.002048434876 -980.985068975700 -0.000128389081 -980.985134295247 -0.000065319548 -980.985138419042 -0.000004123795 -980.985754037105 -0.000615618063 -980.985755616957 -0.000001579853 -980.985755433255 0.000000183702 -980.985755751236 -0.000000317981 -980.985755764704 -0.000000013468 -980.985755767554 -0.000000002850 -980.985755767802 -0.000000000248 -980.985755767792 0.000000000010 -980.985755767808 -0.000000000016 -980.985755768 18 9.767691773293e+02 -6.270122762397e+03 2.319267591707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71279937e-01 -3.03481248e-02 3.97726811e-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 8 8 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 0.001806694 0.000686404 -0.000917318 -0.019430510 -0.008961738 -0.014119063 -0.001479188 -0.009487437 0.008200105 0.002881776 0.004526803 -0.003956967 0.005308289 0.001241588 0.003469760 0.008334195 0.010484395 -0.003459852 0.004852162 -0.001277884 -0.004119422 0.005044529 0.003739244 0.008835847 0.003880063 0.005959032 0.001018370 0.008640944 0.002523203 -0.003091571 0.001980323 -0.001293220 0.002588422 -0.003545780 0.000609268 -0.000210409 -0.005000577 0.001732019 -0.000881194 -0.004206024 0.015867981 0.000480577 -0.001401423 -0.002422558 0.002353919 -0.001130148 -0.002800777 0.003482284 -0.005446762 -0.011537835 0.007396284 0.001749544 0.003243208 -0.005060557 0.002302840 0.001425304 0.001793920 0.002256451 -0.007138846 -0.000983773 -0.005546468 0.005894060 0.001993761 -0.002102150 -0.008099326 0.003740143 -0.005774194 0.017141810 -0.002194026 -0.002786437 -0.006153963 0.002884192 -0.002375947 -0.004411278 -0.006089746 0.000691429 0.001569410 0.001563804 -0.001505707 -0.001426912 0.000191049 0.001398268 -0.000343671 -0.000043463 -0.000227791 0.001170800 0.000624615 -0.000575501 -0.000996108 0.002366764 -0.003757604 0.001539594 0.003077510 0.005836696 0.004235271 -0.001568770 -0.000743239 -0.002900533 -0.005369170 -0.004528864 0.001985931 0.001857686 0.004406262 0.002992534 0.005377243 -0.001942929 0.004254652 -0.003054159 -0.004120396 -0.002956940 0.002131977 0.002548966 -0.000468556 -0.002131438 -0.005100586 -0.000966691 -0.003486808 -0.001915507 0.000005902 -0.001591098 0.001967466 -0.000755917 0.004416092 -0.006162252 -0.006590462 0.002905906 -0.001019186 -0.001162700 0.000541012 0.010523235 -0.000309803 -0.006899005 0.008741869 -0.013374083 -0.002415312 0.002432377 0.000548941 -0.004161151 -0.000000982 -0.001018611 0.000858663 0.004241776 0.003478494 0.001654368 0.019430510 0.005014610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.994395198290 -980.994405105412 -0.000009907121 -980.994404788854 0.000000316557 -980.994405237615 -0.000000448761 -980.994405240156 -0.000000002542 -980.994405241791 -0.000000001635 -980.994405241879 -0.000000000088 -980.994405241883 -0.000000000003 -980.994405242 8 9.760123193155e+02 -6.231569995732e+03 2.300421507252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 -18.815473 -18.786811 -13.983639 -9.960358 -9.942205 -9.942177 -9.927215 -9.923056 -9.911614 -9.906540 -9.906049 -9.904971 -9.903666 -9.902721 -9.900906 -9.897201 -9.895324 -9.893891 -9.892256 -9.886614 -9.885468 -9.878915 -9.877635 -1.001532 -0.963227 -0.841216 -0.781027 -0.743651 -0.730044 -0.711598 -0.691724 -0.678348 -0.668821 -0.645782 -0.630529 -0.622664 -0.598522 -0.589184 -0.557063 -0.546950 -0.527401 -0.522709 -0.516832 -0.490835 -0.476439 -0.447763 -0.445456 -0.438155 -0.429061 -0.418608 -0.407249 -0.405141 -0.393375 -0.385241 -0.383572 -0.377544 -0.372770 -0.362696 -0.357973 -0.353386 -0.351650 -0.349243 -0.345081 -0.342488 -0.338839 -0.334106 -0.331370 -0.322629 -0.321622 -0.317370 -0.310076 -0.304510 -0.298288 -0.294172 -0.286201 -0.272881 -0.264973 -0.261484 -0.252488 -0.229267 -0.215187 -0.189259 -0.186799 -0.158677 -0.034595 -0.023335 -0.019001 0.027280 0.036163 0.073604 0.078979 0.084123 0.092167 0.093549 0.098997 0.102980 0.113018 0.116790 0.123132 0.124286 0.130321 0.131573 0.133540 0.134360 0.138194 0.142786 0.148021 0.149557 0.154621 0.156883 0.159919 0.167130 0.168609 0.169573 0.177123 0.179339 0.181674 0.187843 0.194854 0.195095 0.199687 0.203196 0.208832 0.215410 0.217547 0.223199 0.231047 0.241771 0.247420 0.250815 0.257923 0.261571 0.266039 0.271917 0.281614 0.286271 0.287564 0.292920 0.298006 0.303942 0.306311 0.313629 0.316741 0.323482 0.331570 0.335918 0.338904 0.344678 0.354305 0.358897 0.362096 0.366399 0.368184 0.371646 0.375200 0.378260 0.382627 0.388403 0.390117 0.399102 0.406303 0.411691 0.415680 0.422003 0.428340 0.432336 0.436804 0.445673 0.447706 0.458216 0.471075 0.478335 0.483290 0.487952 0.492291 0.501737 0.514107 0.517888 0.520398 0.531542 0.544503 0.549116 0.558903 0.579745 0.581377 0.605251 0.613748 0.624864 0.634162 0.647603 0.661226 0.682638 0.692105 0.697960 0.708199 0.715044 0.725308 0.735547 0.743061 0.762517 0.769088 0.798565 0.814986 0.831109 0.842360 0.858909 0.872938 0.887443 0.893275 0.904017 0.921775 0.935766 0.949615 0.950807 0.954381 0.965825 0.975872 0.996090 1.002553 1.014976 1.042611 1.050495 1.059478 1.069111 1.083541 1.086848 1.099127 1.111723 1.118357 1.127175 1.133257 1.139734 1.142633 1.155404 1.161300 1.169595 1.184070 1.190855 1.208289 1.225907 1.240975 1.257188 1.270416 1.285156 1.296029 1.316706 1.330492 1.349883 1.380752 1.411227 1.446604 1.471379 1.494480 1.584473 1.662609 1.739915 1.764232 22.333543 22.400859 22.471113 22.530677 22.572638 22.597071 22.605729 22.611730 22.633187 22.644356 22.647504 22.680230 22.681983 22.699130 22.722859 22.725529 22.738675 22.754350 22.763086 22.816758 31.579984 41.525215 41.526864 29.115943 29.117018 22.048249 15.956501 15.956420 15.955077 15.957054 15.958378 15.958792 15.953773 15.957330 15.955285 15.954427 15.954091 15.954468 15.954839 15.957217 15.955799 15.952745 15.956299 15.956270 15.955874 15.956269 2.488173 2.581158 1.646442 1.497219 1.471728 1.707341 1.435922 1.638286 1.579701 1.594400 1.555951 1.463200 1.601824 1.464211 1.524440 1.440771 1.504969 1.539777 1.593517 1.362304 1.531239 1.567506 1.297830 1.319250 1.149426 1.271959 1.276036 1.048629 1.333019 1.159433 1.260920 1.347063 1.222885 1.262637 1.173479 1.178711 1.188734 1.231640 1.289965 1.377645 1.378067 1.297390 1.264737 1.213928 1.408263 1.497261 1.533673 1.304715 1.540875 1.741666 1.674865 1.347550 1.504175 1.406912 1.423841 1.456057 1.564079 1.208722 1.307795 1.625694 1.728435 1.389281 1.846678 1.631304 1.454916 1.468718 1.255280 1.261119 1.631016 1.472142 1.338719 1.223855 1.263191 1.258310 1.135543 1.245334 1.483478 1.381963 1.155121 1.393532 1.314777 1.307436 1.364580 1.313202 1.187466 1.315607 1.340222 1.289659 1.340576 1.224105 1.114118 1.157004 1.176058 1.307825 1.332783 1.373548 1.590214 1.207005 1.424516 1.362537 1.359115 1.352053 1.391746 1.414420 1.499196 1.449951 1.606948 1.449456 1.769069 1.752307 1.508157 1.629828 1.517378 1.482318 1.413053 1.322947 1.473490 1.473888 1.524240 1.314127 1.617270 1.843688 1.831495 1.476979 1.717765 1.932346 1.723809 1.969330 1.751057 1.737209 1.929376 1.866578 1.897310 2.425820 1.789992 2.047645 1.886902 1.884873 2.255348 2.157163 2.093951 1.689101 2.097538 2.059172 1.891672 1.855808 2.199686 1.971677 2.361154 2.252454 1.935382 2.290258 2.089328 2.067865 2.029971 1.764553 2.198208 2.171489 2.198527 2.056785 2.348599 2.021222 2.488299 2.352062 2.191422 3.062781 2.735989 2.357364 2.377408 2.428308 2.017737 2.296801 2.457116 2.413916 2.370176 2.386982 2.293329 2.454476 2.547419 2.383123 2.258609 2.479944 2.730951 2.662932 2.972243 2.783941 2.875325 2.736034 3.075008 2.935223 2.809139 2.859793 2.906507 2.775314 2.870597 2.937948 2.830091 2.793262 2.834448 2.760485 2.871097 2.858514 2.912931 2.670462 2.866034 2.717353 2.789794 2.727574 2.679301 2.690884 2.785034 2.718821 2.745646 2.630323 2.869920 2.770741 2.825248 2.879554 3.006705 2.839574 2.745709 2.774321 3.043633 2.901599 2.819928 2.919396 2.921794 2.925352 3.049226 3.260770 3.161761 4.138432 5.019652 5.340142 57.408961 57.404279 57.402687 57.415273 57.404932 57.406822 57.411747 57.407647 57.401696 57.392865 57.398217 57.397828 57.392807 57.383242 57.400384 57.398877 57.391464 57.390265 57.396877 57.389246 80.072179 105.843893 105.845383 9.760123193155D+02 PT6165.800S 2017-10-30T18:56:23.000+01:00 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 O O 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 -0.237346 -0.433488 -0.080705 0.217888 -0.089060 -0.177660 -0.486251 -0.615960 0.331765 -0.407193 0.275659 -0.815203 -0.812308 -0.455483 -0.555915 -0.365160 0.209742 0.284465 -0.458237 0.180969 -0.367159 -0.203009 -0.825766 0.212139 0.213995 0.216918 0.204368 0.237319 0.230959 0.220022 0.229260 0.224477 0.214601 0.237648 0.214120 0.232688 0.241503 0.209846 0.218763 0.261520 0.238321 0.227561 0.352514 0.266100 0.261645 0.223953 0.263966 0.231210 0.00000 -9.94218 -9.92722 -9.92306 -9.91161 -9.90654 -9.90605 -9.90497 -9.90367 -9.90272 -9.90091 -9.89720 -9.89532 -9.89389 -9.89226 -9.88661 -9.88547 -9.87891 -9.87763 -1.00153 -0.96323 -0.84122 -0.78103 -0.74365 -0.73004 -0.71160 -0.69172 -0.67835 -0.66882 -0.64578 -0.63053 -0.62266 -0.59852 -0.58918 -0.55706 -0.54695 -0.52740 -0.52271 -0.51683 -0.49083 -0.47644 -0.44776 -0.44546 -0.43816 -0.42906 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1.17440 0.81370 0.74940 0.46124 0.86160 0.82535 0.89068 -0.00621 0.10072 -0.18891 1.17430 0.81414 0.72762 0.65670 0.92068 0.87645 0.84338 0.15930 0.14449 0.08715 1.17435 0.81384 0.74706 0.43661 0.86181 0.84429 0.88868 0.03840 0.04030 -0.12407 1.17424 0.81423 0.72302 0.73238 0.91541 0.89954 0.89463 0.23453 0.20818 0.20352 1.17422 0.81428 0.72019 0.73075 0.90462 0.90426 0.90568 0.20608 0.22014 0.21829 1.17427 0.81414 0.72965 0.66357 0.84664 0.93360 0.87869 0.08571 0.19121 0.13404 1.17428 0.81397 0.74407 0.57276 0.87735 0.84775 0.92318 0.18670 0.15782 0.24630 1.17437 0.81401 0.74971 0.55607 0.86608 0.84162 0.91003 0.10464 0.15600 0.19911 1.17443 0.81388 0.76291 0.38362 0.91903 0.71077 0.89324 -0.01400 -0.00783 0.15558 1.17446 0.81395 0.77245 0.33602 0.78895 0.86265 0.87694 0.06512 0.07263 -0.03315 1.17431 0.81412 0.74110 0.55782 0.88869 0.86355 0.88605 0.19421 0.22525 0.08144 1.17435 0.81404 0.74786 0.43105 0.86326 0.90318 0.83304 -0.00304 -0.07000 0.13693 1.17435 0.81417 0.74966 0.50376 0.90087 0.88585 0.84742 0.21971 0.00221 0.25513 1.17444 0.81416 0.76983 0.46508 0.75219 0.97814 0.81650 0.09833 0.13487 0.18490 1.17418 0.81433 0.72170 0.72694 0.94514 0.86762 0.92307 0.24670 0.17375 0.22039 0.51520 0.27513 0.51951 0.26782 0.51301 0.27413 0.51302 0.28596 0.51145 0.25216 0.51334 0.25501 0.51313 0.27235 0.51530 0.25424 0.51121 0.27001 0.51279 0.27431 0.51173 0.25482 0.51089 0.28037 0.51280 0.25741 0.51165 0.24818 0.50934 0.28456 0.51219 0.26801 0.51381 0.22667 0.51685 0.25049 0.51373 0.26769 0.48589 0.16192 0.51181 0.23244 0.51140 0.23410 0.50897 0.26671 0.50653 0.23373 0.50843 0.26399 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 O O 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 -0.241492 -0.440129 -0.078439 0.199370 -0.082122 -0.173074 -0.469272 -0.611498 0.318034 -0.404207 0.278735 -0.799683 -0.798511 -0.451535 -0.544170 -0.371644 0.208370 0.270007 -0.426547 0.169332 -0.353113 -0.188432 -0.813807 0.209678 0.212668 0.212869 0.201018 0.236394 0.231641 0.214521 0.230454 0.218780 0.212907 0.233444 0.208743 0.229792 0.240169 0.206094 0.219794 0.259521 0.232658 0.218588 0.352189 0.255750 0.254501 0.224325 0.259749 0.227577 0.00000 -2.50110837e-02 5.83326154e-02 4.35869095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0636 0.1483 1.1079 1.1196 -130.3130 -131.5117 -135.3979 9.1385 -9.6796 -2.0400 2.0946 0.8958 -2.9904 9.1385 -9.6796 -2.0400 -8.4433 -42.8748 -1.2102 -23.8833 -75.9322 -1.8273 3.3465 -1.3983 -2.9796 21.6889 -7580.2986 -1881.7558 -1193.9577 422.0236 -427.3342 135.7631 75.4883 -103.2783 58.0733 -1396.5932 -1661.0347 -529.3239 -1.3780 -56.1876 42.9037 0 -980.9944052 6.562E-9 2.16E-5 1.5572575,0.6660111,-2.2232686,6.7942239,-7.196526,-1.516659 C01 [X(C20H25N1O2)] -0.0250111 0.0583326 0.4358691 @ 0.000036050 0.000043416 0.000008117 -0.000033698 -0.000008237 -0.000045094 0.000020293 -0.000010269 -0.000013858 -0.000018326 -0.000033653 0.000009642 0.000011287 -0.000016916 0.000021104 -0.000048401 0.000013955 -0.000011496 -0.000001473 0.000005192 -0.000007284 0.000021357 -0.000008909 0.000017466 0.000012042 0.000007154 -0.000003637 -0.000020978 0.000005147 0.000000086 -0.000003563 -0.000003380 -0.000018562 -0.000019413 0.000019088 -0.000013661 -0.000033469 0.000012883 0.000024527 -0.000012133 0.000005059 -0.000005290 -0.000028167 -0.000034865 0.000008159 -0.000007987 -0.000007997 -0.000011480 -0.000013375 0.000020459 -0.000074014 0.000090552 0.000043159 0.000039233 -0.000005354 -0.000012679 -0.000010971 0.000010635 -0.000028257 0.000055378 -0.000029105 0.000011453 -0.000044338 0.000035445 -0.000016507 0.000016939 -0.000006098 0.000105631 0.000009680 0.000003908 0.000014098 0.000008638 0.000004640 0.000001223 0.000012577 -0.000002806 0.000008327 0.000010847 -0.000002858 0.000013377 0.000005243 -0.000013176 -0.000022291 -0.000001226 0.000006559 -0.000007893 -0.000014775 0.000005585 0.000001286 -0.000005958 0.000002175 0.000002847 -0.000003879 -0.000010693 -0.000005350 0.000014590 0.000005695 0.000008435 0.000014375 0.000011129 -0.000006830 0.000004086 -0.000005608 -0.000011328 -0.000001716 0.000003895 -0.000015334 0.000016756 0.000017976 -0.000005753 0.000000471 -0.000007405 -0.000013568 -0.000008581 0.000002415 -0.000016168 0.000007581 0.000011455 0.000008967 0.000006619 0.000001655 -0.000011334 -0.000012337 0.000013984 -0.000003375 -0.000008678 -0.000003962 -0.000025821 0.000008362 -0.000013616 -0.000012962 0.000003721 0.000009578 0.000034270 -0.000019625 -0.000008433 -0.000009552 0.000009091 0.000007041 -0.000017918 0.000017495 0.000004747 -0.000018281 -0.000014323 286.2194999999998 AuxInfo=1/0/N:23,13,12,16,19,21,7,10,22,8,15,14,20,5,11,18,9,6,17,4,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,16.3,17.3,19.3/rA:48OONCCCCCC3CC3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s6;s4;s3s7;s8s9;s4;s5;s3;s9;s11;s1s14;s2s15;s16s18;s17;s20;s1s21;s20;s5;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s19;s2;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000197198 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,13,12,16,19,21,7,10,22,8,15,14,20,5,11,18,9,6,17,4,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,16.3,17.3,19.3/rA:48OONCCCCCC3CC3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s6;s4;s3s7;s8s9;s4;s5;s3;s9;s11;s1s14;s2s15;s16s18;s17;s20;s1s21;s20;s5;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s19;s2;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25114.inp" -scrdir="/scratch/" chk=000197198-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 000197198 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000787 0.000176 0.080678 0.024976 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.429314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1974.1417767113 280 652 280 84 84 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,13,12,16,19,21,7,10,22,8,15,14,20,5,11,18,9,6,17,4,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,16.3,17.3,19.3/rA:48OONCCCCCC3CC3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s6;s4;s3s7;s8s9;s4;s5;s3;s9;s11;s1s14;s2s15;s16s18;s17;s20;s1s21;s20;s5;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s19;s2;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.269327 0.000000 3.567474 7.058469 0.000000 6.224737 4.965267 2.954837 0.000000 6.046003 6.196946 2.480401 1.566419 0.000000 4.869917 6.598945 1.493282 2.531042 1.549803 0.000000 5.167914 5.578101 2.482307 1.569124 2.521581 2.918696 0.000000 5.334692 5.771792 2.578871 3.027091 2.547312 1.559803 3.636155 0.000000 6.507305 3.716359 3.558319 1.542456 2.545734 2.954679 2.527630 2.587606 0.000000 3.711094 6.173788 1.484342 2.597074 2.964937 2.491465 1.538419 3.116406 3.070664 0.000000 6.072627 4.245162 3.379197 2.580032 2.892545 2.598755 3.354274 1.527194 1.428274 3.244342 0.000000 7.574347 5.106040 4.343054 1.549709 2.558091 3.910316 2.524274 4.456462 2.572331 3.921774 3.857866 0.000000 7.389935 6.401955 3.856749 2.608700 1.544369 2.563566 3.937817 3.050475 3.145126 4.447238 3.349045 3.063906 0.000000 2.478651 8.026239 1.485820 4.386444 3.825745 2.491075 3.826952 3.152349 4.736924 2.477967 4.206622 5.818108 5.024334 0.000000 7.530551 2.401430 4.856566 2.567204 3.832976 4.368141 3.354882 3.869451 1.415082 4.094919 2.450011 2.945513 4.241840 6.004139 0.000000 6.785392 3.742918 4.601427 3.870429 4.288582 3.900770 4.561245 2.534566 2.449885 4.352489 1.415879 4.987856 4.536427 5.175238 2.799649 0.000000 1.420222 8.989159 2.485083 5.316212 4.918745 3.810501 4.373283 4.601239 5.834998 3.023258 5.494798 6.621639 6.249211 1.502903 7.000980 6.442148 0.000000 8.107747 1.410499 5.769056 3.870598 4.971847 5.243435 4.567859 4.362495 2.459772 5.018670 2.836409 4.334915 5.230916 6.709785 1.409421 2.426950 7.758096 0.000000 7.778496 2.480756 5.675543 4.396871 5.169957 5.067895 5.080242 3.850504 2.855544 5.139188 2.471751 5.204548 5.367244 6.363777 2.449689 1.409549 7.520981 1.414109 0.000000 2.296022 9.921710 3.259775 5.879720 5.436463 4.596227 4.826149 5.664610 6.675527 3.762173 6.543156 6.981940 6.785682 2.667403 7.830720 7.611776 1.389602 8.734856 8.647929 0.000000 2.280202 10.735973 4.502636 7.039284 6.771907 5.910928 5.817567 6.836358 7.747180 4.709539 7.612969 8.122883 8.169996 3.773849 8.793758 8.564494 2.279410 9.620843 9.526235 1.454371 0.000000 1.405106 10.352856 4.610901 7.187476 7.045478 6.008739 5.967911 6.640601 7.630700 4.659352 7.342287 8.410356 8.447215 3.664318 8.606650 8.103817 2.265615 9.256395 9.033913 2.288479 1.382709 0.000000 3.759721 10.280536 3.483073 5.757419 5.109463 4.577492 4.876901 5.923480 6.821238 4.194734 6.851163 6.641242 6.343682 3.341479 8.027438 8.079925 2.587676 9.090469 9.125869 1.507938 2.651228 3.752589 0.000000 6.043135 7.077839 2.610580 2.167227 1.109575 2.145729 2.660555 3.485041 3.481250 3.186707 3.945368 2.774666 2.170438 3.947783 4.682104 5.355936 4.790041 5.918651 6.213548 5.023138 6.386577 6.869935 4.433285 0.000000 5.099469 7.590068 2.090309 3.491757 2.171632 1.109094 3.901818 2.172880 3.974018 3.406885 3.490347 4.717152 2.753846 2.627472 5.386578 4.684773 3.934887 6.219647 5.939319 4.616104 5.998759 6.196906 4.434891 2.473293 0.000000 5.374381 6.518930 2.789366 2.182486 2.769557 3.355937 1.108131 4.405085 3.478445 2.168792 4.331360 2.672763 4.180087 4.123849 4.284407 5.606687 4.435703 5.574673 6.150081 4.563328 5.576344 5.974825 4.339691 2.441857 4.145929 0.000000 5.623030 5.050407 3.432688 2.199438 3.492355 3.907025 1.107221 4.356045 2.745624 2.171538 3.737575 2.781651 4.781930 4.639320 3.103959 4.718177 5.052326 4.245807 4.950300 5.513100 6.313579 6.351091 5.698904 3.696052 4.941632 1.789853 0.000000 6.199999 6.195307 3.459345 3.704134 2.957007 2.178806 4.571273 1.109634 3.238039 4.178003 2.156489 4.956231 2.896646 3.921527 4.431711 2.863558 5.417284 4.810432 4.180624 6.442466 7.670990 7.514622 6.578792 3.900196 2.338886 5.261582 5.322553 0.000000 4.689203 6.237294 2.710853 3.890174 3.491943 2.196968 4.157099 1.108399 3.374175 3.245484 2.169353 5.393446 4.120339 2.752477 4.545328 2.752927 4.176888 4.844710 4.120051 5.400878 6.440578 6.061956 5.909620 4.304862 2.631960 4.950415 4.804128 1.763767 0.000000 3.832069 5.529509 2.163223 2.950422 3.497709 2.851978 2.190592 2.878905 2.829501 1.116906 2.742230 4.349359 4.815932 2.793217 3.706493 3.579026 3.481016 4.363611 4.321515 4.473308 5.269786 4.929834 5.127108 3.994093 3.827749 3.092417 2.456727 3.988055 2.807669 0.000000 3.127744 6.940883 2.106751 3.539985 3.911439 3.422598 2.174471 4.131875 4.099359 1.105465 4.304325 4.686863 5.436189 2.665047 4.986720 5.317815 2.608158 5.882991 6.038721 3.146947 3.867226 3.837771 3.768662 3.905649 4.188606 2.439657 2.547178 5.191167 4.095810 1.784964 0.000000 7.686947 6.203255 4.461816 2.188279 2.693998 4.135403 2.836595 5.001250 3.517178 4.220332 4.681624 1.106310 3.217289 5.940522 4.038603 5.918269 6.614603 5.433209 6.253615 6.764683 7.936392 8.402281 6.205541 2.458516 4.775669 2.534311 3.262134 5.466902 5.931163 4.878397 4.849939 0.000000 7.853753 4.746304 4.923348 2.209611 3.520447 4.718268 2.689247 5.159836 2.937462 4.184228 4.344596 1.105555 4.140445 6.367856 2.864092 5.318939 7.033662 4.216719 5.293798 7.373212 8.380197 8.615688 7.135710 3.705628 5.620052 2.865112 2.493204 5.770695 6.001439 4.520826 4.806748 1.779421 0.000000 8.426367 4.910054 5.066812 2.215506 2.939436 4.343397 3.505425 4.669357 2.782319 4.786131 3.982529 1.104032 2.870589 6.509930 2.965939 4.970071 7.458650 4.215936 5.090282 7.890069 9.085119 9.342570 7.517525 3.326404 5.060681 3.741675 3.746735 4.952391 5.695475 5.087018 5.648514 1.790921 1.785383 0.000000 7.486943 7.389076 4.090892 3.561204 2.193791 2.752487 4.714928 3.328176 4.092460 4.988062 4.018500 4.096465 1.106828 5.038170 5.265507 5.151595 6.282321 6.170441 6.134490 6.776456 8.205752 8.536349 6.244835 2.555821 2.479676 4.862281 5.657787 2.932611 4.279400 5.401918 5.922226 4.086379 5.187538 3.932474 0.000000 8.219630 6.606499 4.654348 2.926411 2.198365 3.521130 4.291767 4.094262 3.650583 5.096357 4.170670 2.787128 1.104163 5.924401 4.510494 5.320144 7.039110 5.593853 5.954229 7.433871 8.814233 9.193556 6.841851 2.477362 3.725415 4.364492 5.042510 3.971422 5.177855 5.550135 6.026820 2.756117 3.866679 2.390417 1.781459 0.000000 7.731079 5.699499 4.303389 2.847761 2.208908 2.917233 4.304021 2.802948 2.805892 4.750812 2.820753 3.371642 1.104899 5.385927 3.760526 3.780284 6.721200 4.527815 4.548981 7.429733 8.768577 8.890328 7.161460 3.104565 3.232582 4.779962 5.003163 2.472766 3.889766 4.869284 5.820081 3.828749 4.338760 2.964944 1.790154 1.782677 0.000000 2.460254 7.681109 2.185100 4.727578 4.353540 2.920496 4.229614 3.003082 4.718238 2.775214 3.951984 6.245104 5.461802 1.118301 5.887061 4.654532 2.119497 6.371330 5.845382 3.479366 4.314635 3.837933 4.380069 4.706973 3.185197 4.757428 4.881635 3.795430 2.259428 2.626346 3.023919 6.543120 6.726472 6.873458 5.534640 6.434832 5.609539 0.000000 3.191908 8.682795 2.097548 4.877389 3.976153 2.582765 4.579502 3.297496 5.265875 3.404734 4.618411 6.264565 4.932680 1.108667 6.615946 5.590404 2.152001 7.316980 6.883901 3.047722 4.245162 4.277169 3.427987 4.050250 2.235988 4.787167 5.500223 3.781566 2.941591 3.753476 3.690007 6.306212 6.955202 6.849556 4.703730 5.869392 5.341525 1.787805 0.000000 8.096454 2.570012 5.398168 2.789856 4.219633 5.016019 3.469414 4.771876 2.190369 4.522650 3.452277 2.609211 4.638819 6.657054 1.093133 3.892212 7.527566 2.148304 3.423167 8.213083 9.149944 9.061419 8.306152 4.890810 6.034227 4.223334 3.025144 5.344678 5.497998 4.307801 5.302086 3.680331 2.184399 2.646161 5.725885 4.666653 4.305199 6.656465 7.304540 0.000000 6.792644 4.639045 4.949834 4.747793 4.910376 4.239354 5.368780 2.710298 3.441557 4.906512 2.170788 5.958286 5.085180 5.236929 3.897049 1.097401 6.544688 3.420345 2.166088 7.803152 8.721754 8.164514 8.359925 5.967056 4.842025 6.390286 5.611467 2.825938 2.593325 4.089513 5.821937 6.828734 6.359159 5.933440 5.507987 5.974003 4.314644 4.566000 5.533340 4.989569 0.000000 8.470739 2.754710 6.635219 5.494563 6.231719 6.041720 6.132796 4.717277 3.953357 6.103699 3.463411 6.270409 6.356347 7.191504 3.449182 2.182838 8.336364 2.191147 1.097832 9.522573 10.335882 9.739861 10.084118 7.287871 6.859568 7.214613 5.947867 4.945845 4.838609 5.205000 6.952511 7.331168 6.313029 6.104276 7.068976 6.949550 5.472488 6.558995 7.694926 4.330363 2.499845 0.000000 9.717788 0.989129 7.690716 5.796760 6.944008 7.209248 6.395855 6.219891 4.441386 6.841258 4.719543 6.040907 7.094226 8.542223 3.240355 3.934787 9.532461 1.987566 2.539777 10.543797 11.319306 10.838837 10.987076 7.877970 8.168221 7.380934 5.885062 6.577758 6.577240 6.089931 7.601294 7.143972 5.723985 5.811649 8.026150 7.365995 6.304914 8.086920 9.182660 3.541700 4.660183 2.392328 0.000000 3.332167 11.622832 5.433420 7.837486 7.580074 6.834122 6.568103 7.846393 8.648354 5.601050 8.604682 8.804460 8.976738 4.805862 9.665994 9.592861 3.332271 10.546931 10.523404 2.274400 1.089285 2.209411 3.022794 7.082557 6.889447 6.190844 7.023812 8.671912 7.498633 6.228356 4.701376 8.521295 9.022039 9.798704 8.999949 9.546329 9.642672 5.397006 5.212294 9.944293 9.785160 11.350237 12.237316 0.000000 2.117217 10.832236 5.547784 8.036375 7.995151 6.929494 6.777819 7.420014 8.364288 5.457098 8.038839 9.268634 9.402481 4.567278 9.250635 8.670622 3.269183 9.796390 9.533416 3.367215 2.279512 1.086338 4.808995 7.876734 7.159703 6.849929 7.040655 8.308411 6.753991 5.577305 4.607332 9.318482 9.399995 10.205904 9.521638 10.167061 9.783773 4.546514 5.198878 9.714356 8.682684 10.158203 11.258450 2.790254 0.000000 4.393631 10.516649 4.112418 5.985394 5.521105 5.241924 4.975678 6.635135 7.171197 4.536932 7.399022 6.668919 6.798571 4.209514 8.274578 8.661550 3.369409 9.413899 9.599685 2.168204 2.921416 4.157341 1.105781 4.729387 5.227165 4.254578 5.683338 7.346309 6.705987 5.540411 3.977541 6.130991 7.049370 7.611044 6.804357 7.154821 7.665917 5.222010 4.439414 8.415105 9.047855 10.587791 11.276283 2.988066 5.142761 0.000000 4.093926 9.549715 2.763985 4.867669 4.081928 3.653273 4.198655 5.094392 5.980849 3.663141 6.037236 5.743623 5.262127 2.957867 7.234155 7.327697 2.729212 8.333860 8.387441 2.155025 3.522962 4.419813 1.102733 3.379161 3.484026 3.679479 5.139947 5.690770 5.232377 4.645797 3.515554 5.305548 6.343175 6.556445 5.156443 5.754782 6.110041 4.069306 2.960777 7.525715 7.648490 9.377035 10.273504 4.047087 5.503634 1.786125 0.000000 4.334546 11.243712 4.301765 6.652538 5.825782 5.234360 5.897852 6.569683 7.707491 5.190674 7.639633 7.525477 6.910098 3.963420 8.967890 8.855892 3.241950 10.014313 9.975881 2.173123 3.074158 4.223665 1.107040 5.123794 4.875266 5.358240 6.764964 7.100874 6.517195 6.081044 4.821421 7.036002 8.094592 8.339685 6.646625 7.413465 7.758250 4.979975 3.772412 9.282457 9.050650 10.918068 11.933756 3.263682 5.231150 1.780339 1.795122 0.000000 C20H25NO2 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 0 286.2194999999998 AuxInfo=1/0/N:23,13,12,16,19,21,7,10,22,8,15,14,20,5,11,18,9,6,17,4,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,16.3,17.3,19.3/rA:48OONCCCCCC3CC3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s6;s4;s3s7;s8s9;s4;s5;s3;s9;s11;s1s14;s2s15;s16s18;s17;s20;s1s21;s20;s5;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s19;s2;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4941018 0.1445194 0.1330932 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= 17766 NPrTT= 89811 LenC2= 15672 LenP2D= 49632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.18D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 270 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.587190373184 -980.691576865263 -0.104386492079 -980.932369606149 -0.240792740886 -980.920889782610 0.011479823539 -980.992066131122 -0.071176348512 -980.994209634928 -0.002143503806 -980.994332182649 -0.000122547721 -980.994399005212 -0.000066822563 -980.994403745381 -0.000004740170 -980.994760226404 -0.000356481022 -980.994761095508 -0.000000869104 -980.994760974604 0.000000120904 -980.994761266893 -0.000000292289 -980.994761282960 -0.000000016067 -980.994761284489 -0.000000001528 -980.994761284571 -0.000000000082 -980.994761284684 -0.000000000113 -980.994761284643 0.000000000041 -980.994761285 18 9.760104194087e+02 -6.231568242680e+03 2.300421285276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945397. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.31D+02 7.62D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 7.97D+01 2.24D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.99D-01 5.34D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.01D-04 7.40D-04. 75 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.08D-08 1.11D-05. 5 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.46D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 9.43D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 659 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.372 17.852 211.726 -0.603 -8.907 186.141 402.708 52.018 388.634 8.840 -33.777 359.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6417.200S 2017-10-30T19:36:21.000+01:00 -18.81548 -18.78681 -13.98362 -9.96037 -9.94221 -9.94218 -9.92722 -9.92308 -9.91165 -9.90656 -9.90605 -9.90497 -9.90367 -9.90272 -9.90091 -9.89720 -9.89538 -9.89389 -9.89228 -9.88663 -9.88547 -9.87893 -9.87766 -1.00153 -0.96323 -0.84122 -0.78105 -0.74367 -0.73005 -0.71160 -0.69173 -0.67834 -0.66882 -0.64579 -0.63053 -0.62266 -0.59852 -0.58918 -0.55706 -0.54696 -0.52740 -0.52271 -0.51684 -0.49084 -0.47644 -0.44777 -0.44546 -0.43817 -0.42908 -0.41862 -0.40726 -0.40515 -0.39338 -0.38524 -0.38358 -0.37754 -0.37277 -0.36269 -0.35798 -0.35339 -0.35165 -0.34924 -0.34508 -0.34249 -0.33883 -0.33410 -0.33136 -0.32262 -0.32162 -0.31737 -0.31007 -0.30450 -0.29829 -0.29417 -0.28619 -0.27288 -0.26497 -0.26148 -0.25248 -0.22927 -0.21518 -0.18926 -0.18679 -0.15865 -0.03459 -0.02333 -0.01900 0.02727 0.03616 0.07360 0.07896 0.08411 0.09216 0.09354 0.09898 0.10296 0.11300 0.11678 0.12313 0.12427 0.13032 0.13156 0.13353 0.13436 0.13819 0.14277 0.14801 0.14956 0.15460 0.15688 0.15989 0.16712 0.16860 0.16957 0.17710 0.17933 0.18166 0.18784 0.19484 0.19509 0.19967 0.20319 0.20883 0.21540 0.21753 0.22319 0.23103 0.24176 0.24742 0.25080 0.25792 0.26155 0.26603 0.27191 0.28161 0.28627 0.28755 0.29292 0.29800 0.30393 0.30631 0.31363 0.31673 0.32347 0.33158 0.33590 0.33889 0.34465 0.35429 0.35886 0.36208 0.36637 0.36816 0.37162 0.37518 0.37822 0.38261 0.38841 0.39010 0.39907 0.40627 0.41166 0.41566 0.42197 0.42832 0.43233 0.43679 0.44565 0.44763 0.45821 0.47103 0.47832 0.48324 0.48795 0.49227 0.50169 0.51408 0.51786 0.52040 0.53151 0.54445 0.54905 0.55887 0.57971 0.58124 0.60519 0.61363 0.62483 0.63416 0.64750 0.66108 0.68262 0.69207 0.69796 0.70814 0.71503 0.72528 0.73549 0.74303 0.76252 0.76905 0.79856 0.81494 0.83114 0.84232 0.85887 0.87295 0.88742 0.89329 0.90398 0.92175 0.93574 0.94960 0.95080 0.95438 0.96582 0.97584 0.99606 1.00254 1.01498 1.04260 1.05045 1.05948 1.06911 1.08355 1.08684 1.09913 1.11175 1.11835 1.12716 1.13324 1.13973 1.14263 1.15538 1.16129 1.16959 1.18408 1.19085 1.20827 1.22588 1.24100 1.25722 1.27037 1.28515 1.29603 1.31671 1.33051 1.34986 1.38076 1.41122 1.44658 1.47141 1.49447 1.58449 1.66263 1.73990 1.76423 22.33353 22.40085 22.47111 22.53066 22.57263 22.59706 22.60571 22.61172 22.63318 22.64435 22.64749 22.68021 22.68197 22.69912 22.72284 22.72551 22.73865 22.75434 22.76307 22.81675 31.58000 41.52521 41.52686 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 O O 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 -0.241452 -0.440108 -0.078536 0.198413 -0.082468 -0.173611 -0.469550 -0.611092 0.318583 -0.403530 0.278726 -0.799582 -0.798273 -0.451446 -0.544721 -0.371589 0.208085 0.270041 -0.426442 0.169539 -0.353163 -0.188439 -0.813806 0.209732 0.212774 0.212960 0.201081 0.236334 0.231568 0.214430 0.230459 0.218843 0.212949 0.233540 0.208782 0.229907 0.240255 0.206070 0.219747 0.259587 0.232656 0.218607 0.352185 0.255778 0.254499 0.224327 0.259778 0.227574 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 O O N C C C C C C C C C C C C C C C C C C C C -0.241452 -0.087923 -0.078536 0.198413 0.127264 0.039164 -0.055509 -0.143190 0.318583 0.041359 0.278726 -0.134250 -0.119330 -0.025630 -0.285134 -0.138933 0.208085 0.270041 -0.207835 0.169539 -0.097385 0.066060 -0.102127 0.00000 -1.28115309e-02 -1.65416103e-02 4.39922880e-01 2.62371869e+02 1.78520237e+01 2.11725823e+02 -6.03411712e-01 -8.90683167e+00 1.86141426e+02 -6.6034 -0.0005 -0.0004 0.0002 10.2169 20.1125 27.2067 28.1714 53.1855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9712 27.1877 53.0914 56.4301 91.8570 99.0552 113.7426 171.5507 180.6687 199.9646 214.7113 219.7074 223.5438 240.8541 264.9206 267.7339 276.4430 288.9512 305.6560 321.6668 338.1219 347.5463 367.9150 377.0513 404.1317 436.7919 439.8420 471.8360 478.0335 496.4752 500.0507 536.2999 581.7868 598.8805 623.9464 628.3281 657.2177 685.4088 688.4640 726.1900 727.2250 744.6057 757.8117 782.9131 792.5217 807.1838 839.3823 855.6020 865.4153 880.8330 887.7507 910.4352 920.9333 933.7324 934.6813 962.2189 974.7281 996.2350 1013.4397 1015.6664 1020.6869 1033.8383 1048.7523 1060.3028 1075.5790 1083.5037 1105.8548 1118.5834 1129.5669 1136.3090 1146.1818 1151.9425 1154.0323 1173.2370 1184.5045 1193.9623 1201.0499 1213.3959 1232.5308 1241.7691 1244.2130 1250.9580 1258.6183 1278.9040 1294.5420 1310.8039 1321.9100 1338.9287 1345.5824 1348.8460 1364.6969 1379.8205 1384.3550 1387.8422 1396.6299 1398.7162 1408.8786 1439.5568 1449.0702 1452.0877 1461.2814 1468.4391 1471.4257 1483.1308 1483.8969 1484.6574 1485.7533 1487.4700 1493.5562 1499.2869 1588.1817 1624.6178 1630.4151 2869.8887 2885.2498 2956.9814 2973.2996 2974.2773 2975.5114 2977.5281 2978.1368 2986.7092 2989.9412 3003.8978 3028.8905 3041.1348 3050.0172 3061.8528 3064.4598 3080.4159 3083.6498 3090.2445 3105.5905 3129.3680 3167.7612 3210.0009 3262.5012 3583.7017 4.1591 5.0307 4.2187 3.9578 4.3385 1.0439 3.7126 2.3366 2.6748 1.7903 4.4659 2.4198 3.3060 2.6515 1.6803 2.4582 2.2347 2.3312 1.7899 2.6782 3.2115 1.1144 2.6787 2.8764 3.9779 3.5902 3.5444 3.7670 2.8094 4.2119 3.3534 3.6195 3.2774 3.8254 3.9435 3.6319 4.2420 5.5149 4.0400 1.3714 3.3286 3.0826 3.9566 2.8557 1.5066 2.3781 2.1215 1.3092 4.2762 1.8212 2.2295 2.4896 1.6497 2.2668 1.7485 2.0822 1.5663 1.7555 2.2207 1.7441 1.5286 2.3179 1.4861 2.4278 2.6889 2.1561 2.4776 1.9890 2.2182 1.8335 1.4260 1.6391 1.7835 2.0773 1.7860 1.5925 2.4081 2.3516 1.5935 1.4723 1.6599 2.5074 1.5808 1.4383 1.6636 1.4585 1.4212 1.5977 1.4666 1.5251 1.4051 1.5792 4.5345 1.2643 1.2229 1.2442 2.9505 1.9050 1.0908 1.3780 1.1021 1.1028 1.0702 1.1193 1.0636 1.0669 1.0777 4.7973 1.8135 1.2437 7.1664 7.1599 6.4857 1.0691 1.0706 1.0651 1.0382 1.0418 1.0770 1.0402 1.0579 1.0826 1.0860 1.0976 1.0878 1.1025 1.0972 1.0987 1.0978 1.0991 1.0988 1.0986 1.0866 1.0970 1.0907 1.0932 1.1059 1.0660 0.0018 0.0022 0.0070 0.0074 0.0216 0.0060 0.0283 0.0405 0.0514 0.0422 0.1213 0.0688 0.0973 0.0906 0.0695 0.1038 0.1006 0.1147 0.0985 0.1633 0.2163 0.0793 0.2136 0.2409 0.3828 0.4036 0.4040 0.4941 0.3782 0.6117 0.4940 0.6134 0.6536 0.8084 0.9045 0.8448 1.0796 1.5265 1.1282 0.4261 1.0372 1.0070 1.3387 1.0313 0.5575 0.9129 0.8807 0.5647 1.8869 0.8325 1.0352 1.2158 0.8243 1.1644 0.9000 1.1359 0.8768 1.0265 1.3438 1.0601 0.9382 1.4597 0.9630 1.6081 1.8328 1.4914 1.7852 1.4663 1.6675 1.3949 1.1037 1.2815 1.3994 1.6847 1.4764 1.3376 2.0467 2.0399 1.4263 1.3376 1.5140 2.3118 1.4754 1.3860 1.6426 1.4765 1.4632 1.6876 1.5646 1.6349 1.5418 1.7715 5.1201 1.4347 1.4054 1.4342 3.4505 2.3259 1.3495 1.7119 1.3866 1.4011 1.3652 1.4506 1.3798 1.3855 1.4017 6.2538 2.3835 1.6471 10.6500 11.1342 10.1578 5.1880 5.2509 5.4871 5.4079 5.4299 5.6182 5.4332 5.5282 5.6900 5.7201 5.8351 5.8797 6.0076 6.0134 6.0687 6.0739 6.1448 6.1562 6.1815 6.1747 6.3294 6.4485 6.6366 6.9356 8.0659 0.4848 0.2085 0.0890 0.8909 0.2760 0.4061 3.4901 0.3564 1.0957 0.1653 0.6207 0.3617 2.7846 3.0543 0.6211 2.7475 4.1570 0.9065 1.4786 2.4428 10.3498 132.6197 8.6366 1.8690 6.2116 0.8733 3.1055 6.5826 4.0485 3.5635 0.5541 0.4681 1.4140 3.0797 5.3459 3.6627 4.2166 0.0927 4.1666 61.8638 10.5624 3.5002 26.4465 9.8810 31.7760 10.5244 8.0751 8.8493 9.5281 6.5141 13.5923 40.4374 13.6523 5.3758 6.6166 13.0857 9.0480 1.3123 11.8405 5.4797 3.5280 2.6253 7.6705 23.6281 37.3020 10.9013 20.9704 10.2933 26.0170 22.4663 13.0277 127.0480 37.7841 0.2203 9.0560 7.1015 11.3212 15.0775 1.5907 2.6117 6.9638 9.1460 4.0226 25.4617 27.4889 10.0319 2.5601 23.9819 4.8529 16.7290 4.0770 7.0471 13.2719 12.2617 15.8544 20.2661 5.4453 6.0379 3.3235 17.7624 5.9074 5.2208 10.9122 2.5185 2.4257 23.2816 9.8056 10.7170 61.5814 24.0408 29.4674 0.9847 53.0730 48.1038 73.3346 9.9924 40.2043 5.3313 9.3361 37.0223 81.7995 31.9903 58.0404 28.0164 34.8061 32.4446 20.6047 45.0847 29.8463 48.6461 22.5145 7.2232 15.9666 25.7422 4.3814 4.3400 1.1738 35.7135 8 8 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 0.15 0.01 0.16 -0.05 0.09 -0.01 0.00 -0.04 0.01 0.01 0.00 0.02 0.01 -0.03 0.04 0.00 -0.05 0.02 0.01 0.00 0.01 0.00 -0.06 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.03 -0.02 0.03 0.02 0.03 0.02 -0.04 0.05 0.01 -0.04 -0.01 -0.02 0.04 0.00 -0.03 -0.02 -0.03 0.02 0.00 0.00 -0.04 0.05 -0.02 -0.04 0.02 -0.03 -0.05 0.01 -0.09 0.03 0.03 0.01 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