Gaussian 09 GINC-KIMIK2025 CBGUSER 000239616 EM64L-G09RevD.01 4-Feb-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 328.19499999999977 0 1 AuxInfo=1/0/N:18,19,10,11,12,13,14,15,16,17,24,25,22,23,20,21,6,7,8,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:15.3,16.3,21.1,22.1/rA:55OOO1O1ONNNNCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7;s7;s8s10;s8s11;s9s12;s9s13;s6;s7;s1s3s8;s2s4s9;s1;s2;s5s22;s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5616.inp" -scrdir="/scratch/" chk=000239616.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 000239616 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 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 15 15 16 16 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 25 25 20 22 21 23 20 21 24 25 10 11 18 12 13 19 14 15 20 16 17 21 14 26 27 15 28 29 16 30 31 17 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 24 48 49 25 50 51 52 53 54 55 1.3908 1.4557 1.3902 1.4567 1.215 1.2148 1.4476 1.4488 1.501 1.501 1.4929 1.501 1.501 1.4929 1.4902 1.493 1.4049 1.4906 1.4934 1.4061 1.5418 1.1111 1.1118 1.5415 1.1121 1.1112 1.5418 1.1118 1.1112 1.5415 1.1113 1.1121 1.1154 1.1132 1.114 1.1149 1.1153 1.1134 1.114 1.1148 1.1024 1.0999 1.1024 1.0999 1.1024 1.1023 1.5296 1.1027 1.1085 1.5282 1.1097 1.1037 1.1044 1.1046 1.1037 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 20 21 24 10 10 11 12 12 13 14 14 15 16 16 17 6 6 6 14 14 26 6 6 6 15 15 28 7 7 7 16 16 30 7 7 7 17 17 32 8 8 8 10 10 34 8 8 8 11 11 36 9 9 9 12 12 38 9 9 9 13 13 40 6 6 6 42 42 43 7 7 7 45 45 46 1 1 3 2 2 4 1 1 1 24 24 48 2 2 2 25 25 50 5 5 5 22 22 52 5 5 5 23 23 54 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 25 11 18 18 13 19 19 15 20 20 17 21 21 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 3 8 8 4 9 9 24 48 49 48 49 49 25 50 51 50 51 51 22 52 53 52 53 53 23 54 55 54 55 55 116.1949 116.1239 113.416 110.4914 110.3353 110.3077 110.4592 110.3281 110.2998 112.3211 119.3777 115.85 112.258 119.2054 115.7094 109.2248 113.3874 107.9753 110.0792 109.1746 106.8872 109.4361 107.9321 113.3299 109.0923 110.094 106.8322 109.2166 107.9878 113.3698 109.1919 110.0655 106.8993 109.4243 113.3243 107.9482 110.0759 109.1116 106.8347 111.744 106.8785 109.8526 110.1673 110.5569 107.4871 111.8251 109.634 106.8089 110.5223 110.3429 107.5517 111.7773 106.8736 109.8174 110.164 110.5451 107.5089 111.8524 109.6118 106.8067 110.4867 110.3446 107.5842 108.9491 115.1534 108.9484 108.3494 106.7545 108.3655 115.1422 108.9511 108.9525 108.3436 108.366 106.7667 122.2897 110.5355 126.9376 122.349 110.4862 126.896 109.8761 109.2093 101.651 112.8251 111.8362 110.8493 109.6049 101.6532 109.3646 111.5565 112.9705 111.0819 102.8666 109.2455 110.4564 111.7732 112.4413 109.8422 103.0205 109.5258 109.5653 112.8882 111.6552 109.9457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 20 23 23 21 21 21 25 25 25 24 24 24 11 11 11 18 18 18 10 10 10 18 18 18 10 10 10 11 11 11 13 13 13 19 19 19 12 12 12 19 19 19 12 12 12 13 13 13 15 15 15 20 20 20 14 14 14 20 20 20 14 14 15 15 17 17 17 21 21 21 16 16 16 21 21 21 16 16 17 17 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 1 48 48 48 49 49 49 2 2 2 50 50 50 51 51 51 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 22 22 22 21 21 23 23 23 24 24 24 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 8 24 48 49 4 9 25 50 51 22 52 53 23 54 55 14 26 27 14 26 27 15 28 29 15 28 29 42 43 44 42 43 44 16 30 31 16 30 31 17 32 33 17 32 33 45 46 47 45 46 47 10 34 35 10 34 35 11 36 37 11 36 37 1 3 1 3 12 38 39 12 38 39 13 40 41 13 40 41 2 4 2 4 8 34 35 8 34 35 8 34 35 8 36 37 8 36 37 8 36 37 9 38 39 9 38 39 9 38 39 9 40 41 9 40 41 9 40 41 5 52 53 5 52 53 5 52 53 5 54 55 5 54 55 5 54 55 -8.7608 166.0016 72.4974 -51.7505 -168.9228 -5.8326 168.5908 -80.2576 161.598 44.096 173.0144 -68.12 52.8073 -179.2819 -58.9132 61.7611 -60.2382 62.9202 -178.8477 177.5105 -59.3312 58.901 59.9414 178.5457 -63.3535 -177.7911 -59.1868 58.9141 -176.9035 61.1627 -60.7916 60.7371 -61.1967 176.849 -60.2733 -178.906 62.849 177.5118 58.8791 -59.3659 59.9867 -63.2719 178.6169 -177.7819 58.9595 -59.1517 61.1374 -176.9426 -60.8129 -61.1713 60.7487 176.8785 -53.0748 67.5154 -176.1629 87.4606 -151.9491 -35.6274 52.7021 175.6465 -68.1065 -89.3134 33.631 149.878 19.5205 -166.0199 158.7258 -26.8146 -53.0543 67.5483 -176.1251 86.9226 -152.4748 -36.1482 52.6904 175.5922 -68.135 -88.7727 34.1291 150.4019 19.919 -165.973 158.5757 -27.3163 56.3389 -62.313 179.0261 -68.7653 172.5828 53.9219 174.1978 55.5459 -63.1151 -55.6157 -178.0542 63.1162 -173.4968 64.0647 -54.7649 69.5725 -52.8659 -171.6956 56.3726 -62.2922 179.0294 174.2517 55.587 -63.0914 -68.6944 172.6408 53.9624 -55.6693 -178.0728 63.0786 69.4912 -52.9124 -171.761 -173.5742 64.0222 -54.8264 143.9072 26.8219 -97.2631 -93.9695 148.9452 24.8602 31.8084 -85.2769 150.6381 -126.3615 115.6045 -8.8689 -14.5687 -132.6027 102.9239 111.4117 -6.6223 -131.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 330 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 15256 LenP2D= 45813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.84D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00171 0.00354 0.00464 0.00468 0.00481 0.00498 0.00629 0.00738 0.00762 0.00921 0.00964 0.01007 0.01027 0.01074 0.01140 0.01619 0.01691 0.01767 0.01779 0.01852 0.02364 0.02621 0.02661 0.03987 0.03990 0.04462 0.04482 0.04603 0.04656 0.05236 0.05334 0.05347 0.05371 0.05473 0.05571 0.05605 0.05706 0.05778 0.05866 0.05956 0.06030 0.06039 0.06057 0.06101 0.06283 0.06783 0.06844 0.06849 0.07308 0.07318 0.07720 0.07730 0.07846 0.08667 0.08698 0.08805 0.08826 0.08843 0.08877 0.08916 0.08936 0.08964 0.09026 0.09825 0.09852 0.10801 0.10929 0.11430 0.11502 0.12569 0.12628 0.13362 0.13528 0.13696 0.14045 0.14815 0.14892 0.15852 0.16000 0.16001 0.16011 0.16027 0.16074 0.16222 0.16345 0.17793 0.17887 0.20522 0.21474 0.21854 0.21962 0.22273 0.23839 0.24872 0.24986 0.25014 0.25058 0.25286 0.26016 0.27165 0.27186 0.27759 0.28048 0.28388 0.29321 0.29580 0.30282 0.30323 0.30688 0.30797 0.31289 0.31693 0.32046 0.32080 0.32095 0.32132 0.32176 0.32208 0.32271 0.32320 0.32382 0.32392 0.32414 0.32424 0.32457 0.32474 0.32477 0.32507 0.32728 0.32770 0.32805 0.32983 0.33028 0.33103 0.33135 0.33201 0.33256 0.33278 0.33356 0.33398 0.33417 0.33422 0.33455 0.33533 0.33614 0.33696 0.33831 0.34104 0.38348 0.38583 0.39080 0.40988 0.44695 0.46167 0.48311 0.49898 0.86666 0.97550 RFO step: Lambda=-1.21433289D-07. 1 2 3 0.00157690 0.00000288 0.00000000 0.00000072 0.00000046 0.00000046 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.67905 2.80100 2.67581 2.80202 2.38486 2.38620 2.77089 2.77381 2.80178 2.80284 2.78846 2.80262 2.80407 2.78882 2.79044 2.79128 2.60074 2.79055 2.79060 2.60069 2.91391 2.11876 2.09008 2.90971 2.08970 2.11791 2.91411 2.09003 2.11838 2.91045 2.11763 2.08970 2.09533 2.07708 2.08167 2.09448 2.09521 2.07703 2.08162 2.09442 2.08763 2.11562 2.08779 2.11546 2.08759 2.08765 2.89638 2.08357 2.08059 2.89842 2.08095 2.08380 2.10117 2.09675 2.09449 2.10114 2.00607 2.00690 1.96263 1.93523 1.96314 1.96415 1.93462 1.96191 1.96193 2.00694 2.18695 2.08852 2.00622 2.18514 2.09171 1.92945 1.94781 1.89714 1.90288 1.90264 1.88286 1.92516 1.89757 1.94883 1.90422 1.90442 1.88270 1.92909 1.89750 1.94737 1.90290 1.90308 1.88288 1.92596 1.94905 1.89723 1.90355 1.90402 1.88308 1.91782 1.90366 1.90497 1.89920 1.93618 1.90166 1.92031 1.88978 1.90507 1.94182 1.90361 1.90286 1.91740 1.90402 1.90470 1.89925 1.93579 1.90235 1.92071 1.89004 1.90423 1.94066 1.90303 1.90479 1.91288 1.97976 1.91413 1.88485 1.88459 1.88506 1.97887 1.91320 1.91407 1.88496 1.88539 1.88484 2.14843 1.94153 2.19322 2.14790 1.94164 2.19365 1.91991 1.91848 1.83232 1.92663 1.93224 1.93225 1.93629 1.82431 1.91770 1.92228 1.93099 1.92978 1.84612 1.93120 1.93059 1.92388 1.92704 1.90469 1.84377 1.93797 1.92575 1.92740 1.92236 1.90612 -0.00014 3.13873 1.52732 -0.59766 -2.67640 0.04165 -3.09883 -1.39391 2.81786 0.74689 -3.09593 -1.01252 1.10040 -2.96751 -0.87764 1.23834 -1.03350 1.08754 -3.12120 3.03311 -1.12903 0.94541 1.03525 3.12256 -1.08548 -3.03192 -0.94461 1.13054 -3.07476 1.10044 -1.00870 1.00738 -1.10060 3.07344 -1.03371 -3.12172 1.08704 3.03733 0.94932 -1.12510 1.03327 -1.08706 3.12061 -3.03779 1.12508 -0.95044 1.09798 -3.07746 -1.01095 -1.09944 1.00831 3.07483 -0.92344 1.15707 -3.05021 2.26083 -1.94184 0.13406 0.92877 3.05436 -1.15950 -2.25291 -0.12731 1.94201 -0.01576 3.12303 -3.11284 0.02595 -0.92619 1.15436 -3.05204 2.23237 -1.97027 0.10651 0.92922 3.05381 -1.15807 -2.22835 -0.10377 1.96754 0.02214 -3.11831 -3.10172 0.04101 0.95020 -1.13304 3.05827 -1.19718 3.00277 0.91089 3.03458 0.95134 -1.14053 -0.95663 -3.05096 1.13253 -3.03991 1.14894 -0.95076 1.19025 -0.90408 -3.00378 0.95319 -1.13028 3.06038 3.03794 0.95447 -1.13805 -1.19353 3.00619 0.91366 -0.95522 -3.04940 1.13280 1.19188 -0.90230 -3.00329 -3.03845 1.15056 -0.95043 3.02854 0.94030 -1.16545 -1.13452 3.06043 0.95468 1.01127 -1.07696 3.10047 -2.86063 1.32573 -0.78105 -0.84936 -2.94618 1.23022 1.28947 -0.80735 -2.91414 0.00005 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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0.00001 -0.00005 0.00003 -0.00001 -0.00006 0.00007 -0.00005 0.00002 0.00003 -0.00037 0.00019 0.00003 -0.00022 0.00045 -0.00007 0.00012 -0.00016 -0.00006 -0.00026 0.00036 -0.00002 0.00022 -0.00009 0.00008 0.00012 -0.00039 0.00005 -0.00018 -0.00005 0.00009 0.00034 -0.00028 0.00007 -0.00097 -0.00097 0.00114 0.00153 0.00150 -0.00191 -0.00213 0.00093 0.00128 0.00142 -0.00039 -0.00016 -0.00010 -0.00113 -0.00086 -0.00074 0.00022 0.00026 0.00030 -0.00016 -0.00012 -0.00009 0.00008 -0.00006 0.00001 0.00037 0.00023 0.00030 -0.00052 -0.00066 -0.00060 -0.00079 -0.00093 -0.00088 0.00033 0.00035 0.00041 0.00037 0.00040 0.00046 -0.00024 -0.00032 -0.00034 -0.00030 -0.00038 -0.00040 -0.00034 -0.00034 -0.00027 -0.00041 -0.00041 -0.00034 0.00024 0.00019 0.00021 -0.00164 -0.00169 -0.00167 0.00009 0.00001 0.00002 0.00187 0.00178 0.00180 0.00067 0.00067 -0.00129 -0.00129 -0.00027 -0.00042 -0.00032 -0.00287 -0.00303 -0.00293 0.00027 0.00022 0.00027 0.00273 0.00267 0.00273 0.00067 0.00045 -0.00205 -0.00228 -0.00035 -0.00029 -0.00024 -0.00045 -0.00039 -0.00034 -0.00024 -0.00018 -0.00013 -0.00028 -0.00030 -0.00017 -0.00014 -0.00017 -0.00004 -0.00021 -0.00023 -0.00010 -0.00005 0.00017 0.00014 -0.00010 0.00011 0.00008 -0.00019 0.00002 -0.00001 -0.00006 -0.00014 -0.00006 0.00010 0.00002 0.00010 0.00006 -0.00002 0.00006 0.00185 0.00176 0.00187 0.00170 0.00161 0.00172 0.00178 0.00168 0.00180 0.00035 0.00033 0.00021 0.00007 0.00005 -0.00007 0.00010 0.00009 -0.00004 2.67922 2.80095 2.67595 2.80203 2.38475 2.38616 2.77077 2.77377 2.80170 2.80288 2.78838 2.80258 2.80399 2.78872 2.79036 2.79119 2.60069 2.79048 2.79049 2.60067 2.91399 2.11879 2.09009 2.90978 2.08967 2.11790 2.91415 2.09006 2.11841 2.91055 2.11764 2.08973 2.09531 2.07709 2.08167 2.09444 2.09521 2.07698 2.08164 2.09440 2.08763 2.11561 2.08783 2.11547 2.08758 2.08767 2.89630 2.08359 2.08059 2.89832 2.08097 2.08378 2.10116 2.09684 2.09448 2.10120 2.00620 2.00692 1.96267 1.93525 1.96320 1.96439 1.93477 1.96181 1.96186 2.00687 2.18716 2.08845 2.00603 2.18527 2.09179 1.92953 1.94788 1.89728 1.90283 1.90247 1.88279 1.92504 1.89754 1.94891 1.90419 1.90450 1.88274 1.92905 1.89746 1.94750 1.90291 1.90310 1.88278 1.92597 1.94918 1.89715 1.90354 1.90398 1.88307 1.91799 1.90357 1.90502 1.89912 1.93610 1.90170 1.92035 1.88984 1.90513 1.94169 1.90362 1.90281 1.91750 1.90383 1.90483 1.89917 1.93571 1.90246 1.92072 1.89016 1.90423 1.94055 1.90303 1.90478 1.91288 1.97989 1.91411 1.88489 1.88454 1.88496 1.97883 1.91323 1.91410 1.88497 1.88534 1.88487 2.14841 1.94147 2.19329 2.14785 1.94166 2.19368 1.91954 1.91867 1.83235 1.92641 1.93269 1.93218 1.93641 1.82415 1.91763 1.92202 1.93135 1.92976 1.84634 1.93112 1.93067 1.92399 1.92665 1.90474 1.84360 1.93792 1.92584 1.92773 1.92208 1.90619 -0.00111 3.13776 1.52847 -0.59613 -2.67490 0.03974 -3.10096 -1.39298 2.81914 0.74832 -3.09631 -1.01268 1.10030 -2.96864 -0.87849 1.23761 -1.03328 1.08780 -3.12091 3.03295 -1.12916 0.94533 1.03533 3.12251 -1.08547 -3.03156 -0.94438 1.13084 -3.07528 1.09979 -1.00930 1.00659 -1.10153 3.07257 -1.03338 -3.12137 1.08745 3.03771 0.94972 -1.12464 1.03303 -1.08737 3.12027 -3.03809 1.12470 -0.95085 1.09764 -3.07780 -1.01121 -1.09984 1.00790 3.07449 -0.92320 1.15727 -3.05000 2.25919 -1.94353 0.13238 0.92886 3.05437 -1.15948 -2.25103 -0.12553 1.94380 -0.01509 3.12370 -3.11413 0.02466 -0.92645 1.15394 -3.05236 2.22950 -1.97330 0.10359 0.92949 3.05402 -1.15780 -2.22563 -0.10109 1.97027 0.02281 -3.11786 -3.10377 0.03874 0.94985 -1.13333 3.05803 -1.19762 3.00238 0.91055 3.03434 0.95116 -1.14067 -0.95691 -3.05126 1.13236 -3.04006 1.14877 -0.95079 1.19004 -0.90431 -3.00388 0.95314 -1.13011 3.06052 3.03784 0.95459 -1.13797 -1.19373 3.00621 0.91365 -0.95528 -3.04954 1.13274 1.19197 -0.90228 -3.00319 -3.03839 1.15054 -0.95036 3.03039 0.94206 -1.16358 -1.13282 3.06204 0.95640 1.01305 -1.07528 3.10227 -2.86028 1.32607 -0.78084 -0.84929 -2.94613 1.23015 1.28957 -0.80727 -2.91418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.006817 0.001578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.059704e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 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 15 15 16 16 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 25 25 20 22 21 23 20 21 24 25 10 11 18 12 13 19 14 15 20 16 17 21 14 26 27 15 28 29 16 30 31 17 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 24 48 49 25 50 51 52 53 54 55 1.4177 1.4822 1.416 1.4828 1.262 1.2627 1.4663 1.4678 1.4826 1.4832 1.4756 1.4831 1.4839 1.4758 1.4766 1.4771 1.3762 1.4767 1.4767 1.3762 1.542 1.1212 1.106 1.5398 1.1058 1.1208 1.5421 1.106 1.121 1.5401 1.1206 1.1058 1.1088 1.0991 1.1016 1.1083 1.1087 1.0991 1.1015 1.1083 1.1047 1.1195 1.1048 1.1195 1.1047 1.1047 1.5327 1.1026 1.101 1.5338 1.1012 1.1027 1.1119 1.1096 1.1084 1.1119 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 20 21 24 10 10 11 12 12 13 14 14 15 16 16 17 6 6 6 14 14 26 6 6 6 15 15 28 7 7 7 16 16 30 7 7 7 17 17 32 8 8 8 10 10 34 8 8 8 11 11 36 9 9 9 12 12 38 9 9 9 13 13 40 6 6 6 42 42 43 7 7 7 45 45 46 1 1 3 2 2 4 1 1 1 24 24 48 2 2 2 25 25 50 5 5 5 22 22 52 5 5 5 23 23 54 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 25 11 18 18 13 19 19 15 20 20 17 21 21 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 3 8 8 4 9 9 24 48 49 48 49 49 25 50 51 50 51 51 22 52 53 52 53 53 23 54 55 54 55 55 114.9393 114.987 112.4503 110.8805 112.4795 112.5377 110.8455 112.4093 112.4101 114.9891 125.3032 119.6633 114.9478 125.1991 119.846 110.5496 111.6014 108.6983 109.0269 109.0133 107.8798 110.3037 108.7226 111.6599 109.1039 109.1152 107.871 110.5288 108.7185 111.5759 109.0279 109.0387 107.8809 110.3493 111.6725 108.703 109.0656 109.0926 107.8924 109.883 109.0716 109.147 108.816 110.935 108.9574 110.0255 108.2764 109.1524 111.2579 109.0688 109.0258 109.8587 109.0924 109.1314 108.8193 110.9128 108.9967 110.0488 108.2912 109.1043 111.1917 109.0357 109.1364 109.6002 113.4319 109.6717 107.994 107.9792 108.006 113.3807 109.6182 109.6684 108.0004 108.0249 107.9933 123.0957 111.2417 125.6624 123.0653 111.2478 125.6868 110.0028 109.921 104.9845 110.3876 110.7092 110.7097 110.9411 104.5253 109.8761 110.1387 110.6378 110.5681 105.7747 110.6498 110.6149 110.2299 110.411 109.1308 105.6404 111.0375 110.3372 110.4316 110.1432 109.2126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 20 20 20 23 23 21 21 21 25 25 25 24 24 24 11 11 11 18 18 18 10 10 10 18 18 18 10 10 10 11 11 11 13 13 13 19 19 19 12 12 12 19 19 19 12 12 12 13 13 13 15 15 15 20 20 20 14 14 14 20 20 20 14 14 15 15 17 17 17 21 21 21 16 16 16 21 21 21 16 16 17 17 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 1 48 48 48 49 49 49 2 2 2 50 50 50 51 51 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 20 20 22 22 22 21 21 23 23 23 24 24 24 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 8 24 48 49 4 9 25 50 51 22 52 53 23 54 55 14 26 27 14 26 27 15 28 29 15 28 29 42 43 44 42 43 44 16 30 31 16 30 31 17 32 33 17 32 33 45 46 47 45 46 47 10 34 35 10 34 35 11 36 37 11 36 37 1 3 1 3 12 38 39 12 38 39 13 40 41 13 40 41 2 4 2 4 8 34 35 8 34 35 8 34 35 8 36 37 8 36 37 8 36 37 9 38 39 9 38 39 9 38 39 9 40 41 9 40 41 9 40 41 5 52 53 5 52 53 5 52 53 5 54 55 5 54 55 5 54 -0.0081 179.8361 87.5092 -34.2435 -153.3466 2.3863 -177.5501 -79.8654 161.4515 42.7938 -177.3836 -58.0131 63.0481 -170.0257 -50.2848 70.9518 -59.2154 62.3115 -178.8316 173.7843 -64.6888 54.1681 59.3153 178.9097 -62.1933 -173.7165 -54.122 64.775 -176.1709 63.0507 -57.7943 57.7187 -63.0596 176.0953 -59.2273 -178.8615 62.2827 174.0264 54.3922 -64.4635 59.2019 -62.2837 178.7978 -174.0523 64.4621 -54.4564 62.9094 -176.3255 -57.923 -62.993 57.772 176.1746 -52.9091 66.2955 -174.7644 129.5361 -111.2593 7.6808 53.2144 175.0019 -66.4347 -129.082 -7.2945 111.2689 -0.903 178.9364 -178.3524 1.487 -53.0666 66.14 -174.8691 127.9052 -112.8881 6.1027 53.2405 174.9702 -66.3524 -127.6751 -5.9453 112.732 1.2684 -178.666 -177.7157 2.3499 54.4426 -64.9184 175.2259 -68.5932 172.0459 52.1902 173.8689 54.5079 -65.3478 -54.8109 -174.8072 64.8891 -174.1742 65.8294 -54.4743 68.1963 -51.8 -172.1038 54.6137 -64.7602 175.3471 174.0612 54.6874 -65.2053 -68.3844 172.2417 52.349 -54.7301 -174.7176 64.9045 68.2895 -51.698 -172.0759 -174.0901 65.9224 -54.4555 173.5223 53.8754 -66.7753 -65.0031 175.3499 54.6993 57.9416 -61.7054 177.644 -163.9019 75.9589 -44.7508 -48.6645 -168.8037 70.4865 73.8812 -46.258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19499999999977 AuxInfo=1/0/N:18,19,10,11,12,13,14,15,16,17,24,25,22,23,20,21,6,7,8,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:15.3,16.3,21.1,22.1/rA:55OOO1O1ONNNNCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7;s7;s8s10;s8s11;s9s12;s9s13;s6;s7;s1s3s8;s2s4s9;s1;s2;s5s22;s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4504043 0.0529123 0.0504723 -14.02796 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0.03776 0.00557 0.00228 0.00708 -0.00668 0.00705 0.00701 -0.03559 0.00159 -0.00465 -0.01089 0.03241 0.03629 -0.00365 0.01568 -0.00831 0.04994 0.01547 0.05534 0.05985 0.00400 -0.01622 0.04400 -0.00408 0.02173 0.00343 -0.02862 -0.00019 -0.00977 0.00259 -0.01111 -0.00972 0.04271 0.00264 0.06247 -0.09300 0.05223 0.03363 0.02382 0.03524 -0.13139 0.04645 -0.13531 -0.00045 -0.00351 -0.01021 0.04418 -0.28860 -0.13280 -0.15434 -0.11746 0.28252 0.14478 0.05705 -0.26770 0.17127 0.31031 -0.18191 -0.26148 -0.61083 -0.19371 -0.14824 0.01294 0.23330 -0.30391 -0.34216 0.43927 -0.00453 -0.22637 -0.00509 0.22666 -0.04563 -0.01229 -0.05327 -0.06767 0.45087 -0.10350 -0.03225 0.28109 0.00716 0.12741 0.10479 -0.11774 -0.50614 0.33307 -0.35035 -0.45131 0.25893 0.86744 -0.42881 -0.08064 0.05407 0.03652 -0.36777 -0.52737 -0.14120 -0.64550 0.26043 0.13665 0.19250 -0.13141 -0.13515 -0.31374 -0.07336 -0.27205 -0.36886 -0.69922 -0.17518 -0.73630 -0.05821 0.25300 -0.27846 0.39473 -0.11255 0.06176 0.18421 0.55106 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-0.08337 -0.04216 0.03981 0.12200 -0.00118 -0.02112 0.05771 0.01200 -0.00731 0.07007 0.00284 0.08071 0.00306 0.01203 0.00551 -0.00162 -0.00006 -0.00128 0.01459 0.01179 0.02670 -0.00935 0.01172 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -0.5577 3.5490 0.1169 3.5945 -134.2606 -156.4385 -144.3435 0.5595 12.2685 -0.6097 10.7536 -11.4243 0.6707 0.5595 12.2685 -0.6097 -230.6842 -31.2823 -5.3277 -28.3841 47.3888 0.9723 -10.0157 -20.2400 -20.0151 11.6058 -22462.5945 -2408.7373 -1488.1042 1362.2912 -535.6678 1745.0329 -172.9018 -804.5151 -137.5252 -4427.1992 -3930.4252 -628.0214 -220.2683 -186.3913 530.0012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19499999999977 AuxInfo=1/0/N:18,19,10,11,12,13,14,15,16,17,24,25,22,23,20,21,6,7,8,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:15.3,16.3,21.1,22.1/rA:55OOO1O1ONNNNCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7;s7;s8s10;s8s11;s9s12;s9s13;s6;s7;s1s3s8;s2s4s9;s1;s2;s5s22;s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5857227 0.0433559 0.0422481 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= 284 284 284 284 284 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 14319 LenP2D= 43590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.76D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 277 279 279 279 279 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1220.77620188566 -1220.70880728743 0.067394598229 -1221.06739028185 -0.358582994418 -1221.15297108348 -0.085580801629 -1221.22734589262 -0.074374809137 -1221.23028088342 -0.002934990801 -1221.23046224246 -0.000181359039 -1221.23050283039 -0.000040587934 -1221.23034134968 0.000161480713 -1221.23034166641 -0.000000316732 -1221.23034203030 -0.000000363887 -1221.23034349094 -0.000001460646 -1221.23034368347 -0.000000192532 -1221.23034368994 -0.000000006470 -1221.23034369010 -0.000000000153 -1221.23034369016 -0.000000000064 -1221.23034369 16 1.215967554534e+03 -7.262635264456e+03 2.620772436971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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. -2.19434059e-01 1.39628580e+00 4.59946661e-02 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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011865210 0.015058386 -0.006681766 -0.003173122 0.017599442 -0.006378064 -0.020058961 -0.056440537 0.029489628 -0.017009867 -0.061996411 0.017440319 0.000135471 0.000779491 -0.008049544 -0.015848914 0.002683098 0.007794814 -0.003650524 -0.009607503 -0.014519676 -0.013368403 0.006672523 0.014660655 -0.011335491 -0.006859802 -0.016230257 0.013370197 0.000269774 -0.001182230 0.012396014 0.002865904 -0.002836973 -0.002374021 0.008398776 0.009979867 -0.000857769 0.010209208 0.007552127 0.005099228 0.001452442 -0.014005607 0.007655818 -0.011853427 -0.004678126 0.011964967 0.007775134 0.004250234 0.003918760 -0.002915347 0.013902560 0.016085209 -0.001548670 -0.006155001 0.001908525 0.010170558 0.013756660 0.033590513 0.042740110 -0.025695091 0.010917761 0.057876456 0.001420487 0.003309877 0.003294976 -0.000016121 -0.005644386 0.001781391 -0.005079272 -0.005192928 -0.003478735 -0.009612985 0.002431427 -0.003517450 -0.009820918 -0.004282645 -0.002531324 0.002622561 -0.000190562 -0.003175745 0.000493359 -0.001351391 0.000740161 -0.003021391 -0.005260205 0.001681937 -0.000822497 -0.000109076 -0.002545055 0.001859243 -0.001036885 -0.005002664 -0.001836837 0.002054958 -0.001630939 -0.004801834 0.003160320 0.000523888 -0.001030220 -0.004724639 0.001296716 0.004378154 0.003628586 -0.004160281 0.007483486 -0.000452917 0.007082479 -0.003621650 -0.005192966 0.002051586 0.003326569 -0.003134017 -0.002962037 -0.004816996 -0.007769565 -0.002711046 0.004451403 0.002729167 0.005934601 -0.004479681 -0.002093723 -0.002496425 -0.005437472 0.000299394 -0.001404982 0.001791870 -0.010334678 -0.001272799 0.001444664 -0.000523594 0.001974500 -0.001115455 0.001492932 -0.007622183 -0.007063567 -0.001664666 -0.001331451 0.000938249 0.000993373 0.001481866 -0.001531078 -0.002867162 -0.001246728 -0.000180087 -0.006335307 -0.005621490 0.004417414 0.003805792 -0.008029937 0.005200480 0.001522408 -0.000719401 -0.000105389 0.005365145 0.001973269 0.003087468 0.003112432 -0.001190116 0.002158507 -0.003083548 -0.002247359 0.003645472 -0.003891553 0.001751171 0.003259533 0.061996411 0.011554282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1221.25753928741 -1221.25760391404 -0.000064626628 -1221.25764685036 -0.000042936318 -1221.25764159401 0.000005256344 -1221.25764935555 -0.000007761537 -1221.25764953690 -0.000000181350 -1221.25764972621 -0.000000189314 -1221.25764973467 -0.000000008455 -1221.25764973482 -0.000000000153 -1221.25764973487 -0.000000000051 -1221.25764973488 -0.000000000007 -1221.25764973 11 1.215515646265e+03 -7.131201992452e+03 2.555406956884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793561 -18.792861 -18.762749 -18.734803 -18.733814 -14.031917 -14.030988 -13.996188 -13.995710 -10.034249 -10.033259 -9.947056 -9.945519 -9.940244 -9.939027 -9.932939 -9.932305 -9.930945 -9.929803 -9.926426 -9.926243 -9.925361 -9.924836 -9.915646 -9.915434 -0.997518 -0.996369 -0.932757 -0.915455 -0.914150 -0.873838 -0.873039 -0.833782 -0.833280 -0.710178 -0.703585 -0.701132 -0.685763 -0.672111 -0.651519 -0.610369 -0.600192 -0.594509 -0.591807 -0.569542 -0.554320 -0.535677 -0.533268 -0.489838 -0.486662 -0.478558 -0.476131 -0.439450 -0.434706 -0.428032 -0.426938 -0.422561 -0.422080 -0.421398 -0.420303 -0.417139 -0.411697 -0.407435 -0.403436 -0.392259 -0.385413 -0.382465 -0.374922 -0.373438 -0.365660 -0.364667 -0.356854 -0.351854 -0.344984 -0.334761 -0.334165 -0.332761 -0.331821 -0.321972 -0.318128 -0.317023 -0.313598 -0.312738 -0.308920 -0.307366 -0.290733 -0.286317 -0.273265 -0.244067 -0.238831 -0.218860 -0.218330 -0.205742 -0.203734 -0.202344 -0.170211 -0.169687 0.000414 0.002093 0.015480 0.054427 0.070505 0.073224 0.083218 0.085866 0.086420 0.090756 0.098221 0.102344 0.106212 0.109519 0.111293 0.121637 0.123198 0.124937 0.125788 0.127485 0.129903 0.135203 0.136101 0.137964 0.143070 0.144133 0.148524 0.156539 0.157538 0.160232 0.165377 0.166725 0.169575 0.170018 0.172528 0.175674 0.178947 0.179707 0.186093 0.187247 0.190999 0.191644 0.194392 0.201086 0.201469 0.204440 0.206464 0.212608 0.214166 0.223219 0.225206 0.225794 0.229078 0.233876 0.241045 0.241154 0.244857 0.257818 0.260081 0.271249 0.272436 0.276904 0.280106 0.280689 0.307826 0.310064 0.311185 0.316959 0.319031 0.327501 0.329242 0.335670 0.336636 0.339611 0.340399 0.344741 0.351562 0.353599 0.355580 0.358271 0.363234 0.373116 0.374925 0.382019 0.393628 0.398198 0.408032 0.413112 0.417143 0.429450 0.443914 0.446958 0.448633 0.450877 0.462916 0.467149 0.471120 0.484280 0.497428 0.505850 0.514860 0.522357 0.527773 0.538789 0.541384 0.549205 0.583250 0.633743 0.645378 0.650680 0.659005 0.667364 0.688288 0.705404 0.742470 0.760735 0.780558 0.786927 0.798242 0.802231 0.809870 0.817476 0.821655 0.828364 0.838053 0.842394 0.858114 0.859134 0.872798 0.879781 0.891150 0.901646 0.904544 0.908050 0.923975 0.928865 0.929796 0.930681 0.944077 0.948962 0.955999 0.963045 0.971658 0.989543 0.994807 0.999631 1.019573 1.025206 1.025937 1.028309 1.036500 1.058168 1.060881 1.078858 1.093290 1.098988 1.113145 1.118186 1.142331 1.143024 1.145096 1.146695 1.152889 1.162354 1.168031 1.180180 1.187170 1.196648 1.209738 1.210960 1.217011 1.231738 1.246818 1.258340 1.288619 1.313012 1.363500 1.458430 1.467209 1.487332 1.487839 1.491456 1.493291 1.688307 1.692442 1.713878 1.751405 1.783180 22.364492 22.378649 22.478631 22.488273 22.492821 22.516729 22.560932 22.561408 22.573550 22.574263 22.577878 22.614413 22.617404 22.619561 22.660548 22.661674 31.499642 31.501570 31.522506 31.523052 41.526382 41.528429 41.533411 41.561580 41.561623 29.116377 29.116423 29.118220 29.117689 29.117687 22.046272 22.046288 22.049742 22.049726 15.959251 15.959309 15.958420 15.958255 15.958627 15.958600 15.957557 15.957577 15.957458 15.957458 15.957949 15.957954 15.957947 15.957926 15.957608 15.957627 2.398744 2.398998 2.472461 2.728730 2.742521 1.864263 1.862023 1.912732 1.915939 1.563987 1.481958 1.523933 1.645324 1.616328 1.713076 1.679225 1.662559 1.514973 1.529409 1.686404 1.598681 1.450343 1.489529 1.491609 1.369496 1.377974 1.429265 1.574346 1.237938 1.416337 1.399594 1.202680 1.158899 1.151164 1.207755 1.342578 1.307657 1.336641 1.292125 1.265411 1.589321 1.924598 1.670705 1.835404 1.228849 1.174557 1.341815 1.573846 1.258784 1.287891 1.299413 1.351559 1.407937 1.501553 1.169840 1.193994 1.537000 1.524688 1.456488 1.410783 1.950245 1.867600 2.149802 2.300647 2.340710 2.431887 2.441349 2.039440 1.970837 2.092822 1.656021 1.655884 2.356924 2.374185 2.161745 2.172532 1.396650 1.212697 1.299265 1.369429 1.353501 1.597786 1.528876 1.509379 1.345453 1.452064 1.453401 1.395646 1.384274 1.422064 1.286680 1.244440 1.345248 1.531850 1.740874 1.376146 1.601494 1.493240 1.669516 1.268619 1.401078 1.269326 1.283547 1.278875 1.257528 1.241350 1.530964 1.469652 1.495030 1.483988 1.345971 1.350859 1.320058 1.257271 1.497674 1.526802 1.579722 1.311939 1.334184 1.404042 1.481248 1.542029 1.393143 1.473254 1.527736 1.517739 1.467319 1.589215 1.679347 1.595999 1.577354 1.237023 1.446199 1.324491 1.525391 1.736887 2.107311 1.743446 1.832470 1.637852 1.888486 2.161002 1.974325 1.714972 1.712130 2.055518 2.071016 1.804530 1.947654 2.076099 1.918511 2.128211 2.168290 1.520231 1.539520 1.906966 1.615273 1.864766 2.059501 2.352221 2.211166 2.074832 2.578088 2.671791 2.644823 2.043359 2.075888 1.874655 2.023168 2.604192 1.947693 2.910038 2.621462 2.410970 2.050857 1.851350 1.812362 2.136749 2.642693 2.290805 2.255417 2.398075 2.386141 2.284780 2.444800 2.467491 2.713923 2.648686 2.696915 2.581430 2.640010 2.624723 2.645667 2.621282 2.718858 2.707132 2.747524 2.691596 2.805375 2.745116 2.623296 2.788998 2.766161 2.749343 2.844566 2.696432 2.797989 2.845670 2.880208 2.835342 2.901540 2.907245 2.841547 2.916653 2.895249 2.883839 2.891397 2.863314 2.906170 2.576754 2.584522 2.850293 2.789339 2.621518 2.616584 2.790318 2.697040 2.633290 2.677143 2.699071 2.663494 2.692229 2.654015 2.603416 2.751364 2.852518 2.819825 2.796047 2.906123 2.867168 2.627255 2.686765 2.747731 2.816290 2.728472 2.935143 3.199007 3.079483 2.990132 3.747509 3.717445 3.189234 3.605933 3.762785 3.499378 5.176579 5.190108 5.336682 5.172676 5.039642 57.395696 57.394687 57.402809 57.401056 57.401307 57.411104 57.412511 57.413050 57.392721 57.396015 57.382428 57.380696 57.379523 57.379710 57.389107 57.389085 80.072948 80.073028 80.073483 80.073496 105.847199 105.846724 105.846241 105.843375 105.843354 1.215515646265D+03 PT8881.500S Sun Feb 4 15:33:29 2018 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13230 0.85939 0.94279 0.88193 1.07205 1.19908 1.18087 0.26481 0.39103 0.36629 1.13230 0.85938 0.94268 0.88662 1.12337 1.17372 1.15377 0.31858 0.37189 0.33318 1.13241 0.85927 0.96780 0.83475 1.23227 1.06723 1.12407 0.38667 0.26474 0.38235 1.13242 0.85927 0.96804 0.83434 1.17322 1.07625 1.17333 0.41198 0.22196 0.39875 1.13237 0.85937 0.94405 0.90422 0.94924 1.34247 1.13392 0.16021 0.47641 0.39050 1.15954 0.83075 0.84272 0.76484 1.17325 0.88595 0.90940 0.37421 0.04852 0.08087 1.15954 0.83075 0.84269 0.76487 0.88667 1.02051 1.06141 0.05316 0.19678 0.25400 1.15931 0.83095 0.82899 0.72848 0.98019 1.00141 1.06369 0.11670 0.15904 0.26662 1.15931 0.83095 0.83008 0.72233 1.03033 0.93073 1.08322 0.22704 0.03532 0.28218 1.17435 0.81419 0.73348 0.61645 0.89333 0.90820 0.82452 0.20390 0.16032 0.04598 1.17435 0.81420 0.73312 0.61847 0.93128 0.79782 0.89745 0.23463 0.03720 0.13221 1.17435 0.81420 0.73341 0.61686 0.80711 0.94199 0.87711 0.03600 0.23607 0.13775 1.17435 0.81420 0.73314 0.61841 0.91067 0.81518 0.90077 0.14594 0.11049 0.14750 1.17432 0.81418 0.73090 0.65341 0.95633 0.75935 0.91656 0.18809 0.06526 0.14210 1.17432 0.81419 0.73025 0.65370 0.90707 0.93010 0.79361 0.18376 0.15270 0.07214 1.17432 0.81419 0.73096 0.65214 0.93636 0.79311 0.90252 0.14514 0.09667 0.15284 1.17432 0.81419 0.73032 0.65214 0.77253 0.97326 0.88455 0.05415 0.20517 0.14747 1.17429 0.81430 0.73586 0.68073 0.94052 0.88488 0.85569 0.22029 0.17040 0.14484 1.17429 0.81430 0.73587 0.68079 0.85120 0.93763 0.89222 0.13969 0.21599 0.17989 1.17444 0.81429 0.79831 0.14484 0.85032 0.84498 0.80821 0.05267 0.10114 0.12268 1.17444 0.81430 0.79803 0.14164 0.81430 0.88560 0.80356 0.11233 0.06139 0.12233 1.17443 0.81410 0.75346 0.61289 0.73061 0.95670 0.89916 0.05357 0.19319 0.12708 1.17441 0.81410 0.75249 0.61369 0.85817 0.83808 0.89487 0.08792 0.13029 0.14835 1.17440 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0.04274 0.17047 0.14453 1.17443 0.81411 0.75070 0.61859 0.74619 0.88162 0.95253 0.04444 0.14629 0.17139 1.17442 0.81419 0.74925 0.59819 0.74746 0.94680 0.89249 0.01097 0.16229 0.14875 1.17441 0.81420 0.74871 0.60101 0.76366 0.90553 0.91909 0.00977 0.15070 0.15665 0.50916 0.30287 0.51459 0.26994 0.51447 0.26881 0.50919 0.29823 0.51459 0.26963 0.50907 0.30089 0.50914 0.29681 0.51450 0.26887 0.51165 0.26854 0.50938 0.23789 0.50713 0.23952 0.51181 0.26404 0.51180 0.26973 0.50920 0.23654 0.50716 0.24000 0.51195 0.26544 0.51289 0.26176 0.50874 0.30112 0.51295 0.26285 0.50872 0.30055 0.51291 0.26205 0.51297 0.26278 0.50798 0.24412 0.51430 0.25556 0.51334 0.25551 0.50999 0.24807 0.51368 0.29699 0.51257 0.25436 0.51218 0.25313 0.51296 0.29039 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 O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.316115 -0.314659 -0.302428 -0.305568 -0.288209 -0.068436 -0.068977 -0.148043 -0.149455 -0.357937 -0.360910 -0.358324 -0.360951 -0.377542 -0.376767 -0.378997 -0.377399 -0.614000 -0.613743 0.305142 0.311100 -0.300969 -0.300294 -0.244815 -0.243734 0.187966 0.215463 0.216716 0.192575 0.215782 0.190035 0.194057 0.216629 0.219806 0.252729 0.253351 0.224147 0.218473 0.254259 0.252840 0.222608 0.225355 0.190138 0.224200 0.190724 0.225045 0.224254 0.247895 0.230133 0.231147 0.241939 0.189336 0.233072 0.234694 0.196656 0.00000 -1.82553541e-01 1.59610506e+00 9.50204948e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4640 4.0569 0.2415 4.0905 -104.0603 -156.0357 -143.7651 2.9284 13.6774 -0.6111 30.5600 -21.4153 -9.1447 2.9284 13.6774 -0.6111 -215.4338 -76.4327 12.9073 -20.7411 40.9800 44.1275 -3.8176 -29.7541 -8.4985 8.7600 -26035.5070 -1657.3850 -1930.0229 1972.8930 -1034.0490 2064.9602 74.4458 -1528.3730 84.0830 -5073.0426 -4718.5694 -567.1101 -84.3015 -458.4428 581.1989 0 -1221.2576497 4.424E-9 1.942E-5 22.7206385,-15.921788,-6.7988505,2.1771567,10.1687789,-0.4543469 C01 [X(C16H30N4O5)] -0.1825535 1.5961051 0.0950205 @ -0.000046265 0.000066074 -0.000000970 -0.000004021 -0.000033388 -0.000049563 0.000010800 0.000029891 -0.000013343 0.000008230 -0.000000913 0.000005152 0.000013282 0.000000415 0.000024604 0.000003906 0.000007227 0.000016129 0.000005267 -0.000003881 0.000014259 -0.000011293 0.000007884 -0.000060945 0.000038449 0.000020633 0.000022264 0.000022890 -0.000018800 0.000035519 -0.000020448 -0.000015304 0.000019754 -0.000007537 0.000007033 0.000012357 -0.000022848 0.000002832 -0.000025513 -0.000006203 -0.000010695 0.000007151 0.000000346 0.000009033 -0.000031968 0.000011404 -0.000011362 0.000011209 0.000014051 0.000005439 -0.000031206 -0.000017177 -0.000034177 -0.000016545 0.000020266 0.000008302 0.000016389 0.000047031 -0.000083447 0.000067024 -0.000053382 0.000002373 0.000014719 -0.000008379 0.000015034 -0.000012776 0.000045472 0.000020981 0.000042825 -0.000016427 0.000003094 -0.000042725 -0.000007053 -0.000010714 0.000026295 -0.000005727 0.000003220 0.000000785 -0.000005238 0.000000847 -0.000004505 -0.000000554 -0.000001507 -0.000009779 0.000001276 -0.000005737 0.000000096 -0.000004919 0.000007518 -0.000000950 0.000001568 0.000001908 -0.000015611 0.000003320 -0.000008427 -0.000001061 -0.000003749 0.000001965 0.000002274 -0.000001431 -0.000000438 0.000005519 -0.000003379 0.000007477 0.000008271 0.000002141 -0.000003749 -0.000002665 -0.000006881 -0.000002757 -0.000000719 -0.000002255 0.000001794 0.000018430 -0.000012588 0.000002068 0.000005834 -0.000004435 -0.000006283 0.000003568 -0.000001139 -0.000007212 0.000006644 -0.000002340 -0.000008314 0.000001669 0.000005594 0.000004598 0.000008176 0.000003763 -0.000000129 0.000005483 0.000000602 -0.000002980 -0.000009324 0.000002879 -0.000007622 -0.000003165 -0.000000630 -0.000000342 -0.000001979 -0.000025375 0.000005457 -0.000007739 0.000027516 -0.000006145 -0.000005877 0.000017622 0.000027471 -0.000005140 -0.000018697 0.000008362 -0.000026498 -0.000013095 0.000006214 -0.000007294 0.000026398 -0.000019971 0.000012157 0.000017024 0.000000408 -0.000009550 -0.000017631 0.000018745 -0.000017146 328.19499999999977 AuxInfo=1/0/N:18,19,10,11,12,13,14,15,16,17,24,25,22,23,20,21,6,7,8,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:15.3,16.3,21.1,22.1/rA:55OOO1O1ONNNNCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7;s7;s8s10;s8s11;s9s12;s9s13;s6;s7;s1s3s8;s2s4s9;s1;s2;s5s22;s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000239616 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C16H30N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.19499999999977 0 1 AuxInfo=1/0/N:18,19,10,11,12,13,14,15,16,17,24,25,22,23,20,21,6,7,8,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:15.3,16.3,21.1,22.1/rA:55OOO1O1ONNNNCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7;s7;s8s10;s8s11;s9s12;s9s13;s6;s7;s1s3s8;s2s4s9;s1;s2;s5s22;s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11022.inp" -scrdir="/scratch/" chk=000239616-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 000239616 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000324 0.000067 0.063292 0.023299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.821681e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.0217756835 310 720 310 97 97 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 55 55 55 1.00e+00 60 F C16H30N4O5 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 0 328.19499999999977 AuxInfo=1/0/N:18,19,10,11,12,13,14,15,16,17,24,25,22,23,20,21,6,7,8,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:15.3,16.3,21.1,22.1/rA:55OOO1O1ONNNNCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7;s7;s8s10;s8s11;s9s12;s9s13;s6;s7;s1s3s8;s2s4s9;s1;s2;s5s22;s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5857227 0.0433559 0.0422481 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= 22155 NPrTT= 111300 LenC2= 14319 LenP2D= 43590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.76D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 279 279 279 279 279 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1220.79575393961 -1220.60953812345 0.186215816154 -1221.06683236296 -0.457294239505 -1221.11710586456 -0.050273501599 -1221.24718642786 -0.130080563300 -1221.25722389665 -0.010037468789 -1221.25770477381 -0.000480877165 -1221.25775894010 -0.000054166288 -1221.25756863126 0.000190308842 -1221.25756781930 0.000000811955 -1221.25756976519 -0.000001945888 -1221.25757069091 -0.000000925722 -1221.25757083461 -0.000000143699 -1221.25757084085 -0.000000006237 -1221.25757084118 -0.000000000333 -1221.25757084125 -0.000000000072 -1221.25757084125 0.000000000002 -1221.25757084 17 1.215515983034e+03 -7.131202786417e+03 2.555407456858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523232 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= 520000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 2.52D+02 4.37D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 9.91D+01 2.04D+00. 165 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 2.38D-01 3.09D-02. 165 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 9.60D-05 5.39D-04. 86 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 6.80D-09 8.32D-06. 3 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 4.82D-13 1.00D-07. 1 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.15D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 750 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.766 6.833 189.890 2.558 6.817 187.278 375.588 5.964 302.906 9.312 19.977 342.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5790.200S Sun Feb 4 15:57:54 2018 -18.79356 -18.79286 -18.76273 -18.73478 -18.73381 -14.03194 -14.03095 -13.99618 -13.99569 -10.03426 -10.03325 -9.94705 -9.94552 -9.94024 -9.93902 -9.93294 -9.93231 -9.93095 -9.92981 -9.92643 -9.92624 -9.92535 -9.92484 -9.91565 -9.91543 -0.99752 -0.99636 -0.93275 -0.91545 -0.91415 -0.87384 -0.87303 -0.83378 -0.83327 -0.71018 -0.70358 -0.70113 -0.68576 -0.67211 -0.65152 -0.61037 -0.60019 -0.59451 -0.59180 -0.56954 -0.55432 -0.53568 -0.53327 -0.48984 -0.48666 -0.47856 -0.47613 -0.43945 -0.43470 -0.42803 -0.42694 -0.42256 -0.42208 -0.42140 -0.42030 -0.41714 -0.41170 -0.40743 -0.40343 -0.39226 -0.38541 -0.38246 -0.37492 -0.37344 -0.36566 -0.36467 -0.35685 -0.35185 -0.34498 -0.33476 -0.33416 -0.33276 -0.33182 -0.32197 -0.31813 -0.31703 -0.31360 -0.31274 -0.30892 -0.30736 -0.29073 -0.28631 -0.27326 -0.24406 -0.23883 -0.21885 -0.21833 -0.20574 -0.20373 -0.20233 -0.17021 -0.16967 0.00042 0.00209 0.01549 0.05442 0.07051 0.07323 0.08323 0.08586 0.08643 0.09076 0.09822 0.10235 0.10622 0.10952 0.11130 0.12165 0.12321 0.12495 0.12579 0.12750 0.12991 0.13520 0.13610 0.13795 0.14307 0.14413 0.14852 0.15653 0.15753 0.16024 0.16540 0.16672 0.16958 0.17002 0.17253 0.17568 0.17894 0.17971 0.18610 0.18727 0.19100 0.19165 0.19439 0.20108 0.20147 0.20446 0.20648 0.21260 0.21419 0.22322 0.22523 0.22581 0.22909 0.23389 0.24105 0.24116 0.24486 0.25782 0.26008 0.27131 0.27239 0.27698 0.28014 0.28070 0.30783 0.31006 0.31118 0.31697 0.31902 0.32750 0.32925 0.33567 0.33666 0.33960 0.34043 0.34473 0.35157 0.35361 0.35560 0.35828 0.36323 0.37311 0.37492 0.38201 0.39367 0.39820 0.40803 0.41309 0.41716 0.42944 0.44391 0.44696 0.44865 0.45089 0.46291 0.46717 0.47113 0.48428 0.49746 0.50586 0.51479 0.52237 0.52779 0.53881 0.54139 0.54921 0.58326 0.63376 0.64540 0.65070 0.65901 0.66738 0.68825 0.70544 0.74248 0.76073 0.78054 0.78692 0.79823 0.80222 0.80986 0.81747 0.82165 0.82840 0.83808 0.84239 0.85810 0.85914 0.87280 0.87977 0.89114 0.90165 0.90455 0.90804 0.92397 0.92887 0.92980 0.93069 0.94408 0.94896 0.95598 0.96304 0.97166 0.98955 0.99483 0.99963 1.01957 1.02521 1.02594 1.02832 1.03651 1.05817 1.06088 1.07886 1.09329 1.09899 1.11314 1.11819 1.14234 1.14302 1.14510 1.14670 1.15289 1.16234 1.16803 1.18018 1.18719 1.19663 1.20974 1.21097 1.21702 1.23174 1.24683 1.25835 1.28863 1.31303 1.36350 1.45841 1.46723 1.48735 1.48785 1.49146 1.49330 1.68831 1.69241 1.71389 1.75140 1.78318 22.36450 22.37865 22.47863 22.48827 22.49282 22.51673 22.56094 22.56140 22.57355 22.57426 22.57788 22.61441 22.61740 22.61956 22.66055 22.66167 31.49963 31.50160 31.52253 31.52306 41.52639 41.52843 41.53342 41.56159 41.56163 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 O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.316131 -0.314686 -0.302447 -0.305602 -0.288262 -0.068487 -0.068931 -0.148213 -0.149434 -0.357873 -0.360713 -0.358256 -0.361028 -0.377554 -0.376741 -0.378933 -0.377228 -0.613999 -0.613756 0.305353 0.310940 -0.301066 -0.300160 -0.244826 -0.243663 0.187939 0.215455 0.216678 0.192516 0.215762 0.190046 0.194028 0.216648 0.219787 0.252752 0.253317 0.224149 0.218442 0.254272 0.252796 0.222574 0.225357 0.190117 0.224201 0.190732 0.225047 0.224259 0.247927 0.230152 0.231117 0.241887 0.189343 0.233079 0.234685 0.196632 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N N C C C C C C C C C C C C C C C C -0.316131 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