Gaussian 09 GINC-KIMIK2028 CBGUSER 000213706 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.2655999999998 0 1 AuxInfo=1/0/N:27,20,23,18,19,24,25,21,22,11,6,7,10,8,9,15,26,17,12,5,14,16,13,4,3,2,1/E:(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:54O1NNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s10;s11;s1s3;s12;s4s12;s4s14;s13;s14;s16;s18;s17;s17;s19s20;s21;s22;s24s25;s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s15;s4;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5055.inp" -scrdir="/scratch/" chk=000213706.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 000213706 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 13 8 9 10 5 13 41 15 16 43 6 7 28 8 29 30 9 31 32 33 34 35 36 11 37 38 12 39 40 14 15 17 16 18 42 19 21 22 20 44 23 45 23 46 24 47 25 48 49 26 50 26 51 27 52 53 54 1.2212 1.4993 1.5001 1.5001 1.4881 1.3957 1.013 1.4129 1.4026 0.9996 1.5409 1.541 1.128 1.5352 1.1101 1.1059 1.5355 1.1061 1.11 1.1109 1.1133 1.1128 1.1108 1.5426 1.1106 1.1122 1.4842 1.1102 1.1111 1.4456 1.3869 1.4971 1.4367 1.4072 1.075 1.4107 1.4026 1.4001 1.3842 1.0873 1.383 1.0841 1.4204 1.0876 1.3944 1.0921 1.3961 1.0901 1.0894 1.4059 1.0884 1.4044 1.088 1.4932 1.0978 1.0993 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 5 13 15 15 16 3 3 3 6 6 7 5 5 5 8 8 29 5 5 5 9 9 31 2 2 2 6 6 33 2 2 2 7 7 35 2 2 2 11 11 37 10 10 10 12 12 39 11 11 14 1 1 3 12 12 16 4 4 12 4 4 14 13 13 21 14 14 20 16 16 23 18 18 23 17 17 24 17 17 25 19 19 20 21 21 26 22 22 26 24 24 25 26 26 26 52 52 53 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 9 10 10 13 41 41 16 43 43 6 7 28 7 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 14 15 15 3 17 17 16 18 18 12 42 42 14 19 19 21 22 22 20 44 44 23 45 45 23 46 46 24 47 47 25 48 48 20 49 49 26 50 50 26 51 51 25 27 27 52 53 54 53 54 54 110.7905 111.0871 110.6378 121.5293 116.9282 121.4823 108.3847 125.5134 126.0992 110.4285 110.6807 107.4159 110.3002 109.026 108.9159 112.8802 108.1854 110.4017 109.0938 109.8595 106.176 112.9557 110.3458 108.2165 109.797 109.0911 106.189 109.949 112.9117 107.7323 110.2602 109.2045 106.6441 109.8724 107.7629 112.9897 109.0547 110.2213 106.8002 108.9631 113.5041 109.0369 110.0586 108.767 106.3921 110.6359 110.3594 109.2735 110.1476 111.2055 105.0838 125.8119 126.7386 107.4491 121.1502 123.9074 114.9384 107.0506 133.9367 119.0125 109.4738 121.3845 129.1416 107.6418 130.3755 121.9826 118.5211 121.4161 120.0304 118.8459 119.7381 121.4158 117.1421 120.987 121.8708 121.3692 120.1504 118.4803 119.9805 119.648 120.3694 119.9964 120.2149 119.7838 121.6475 119.871 118.4815 120.2308 119.8115 119.9557 120.228 119.725 120.046 119.524 119.8542 120.6188 112.918 111.7463 110.8352 106.9963 106.9781 107.0466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 13 41 41 41 5 5 41 41 16 16 43 43 15 15 43 43 3 3 3 7 7 7 28 28 28 3 3 3 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 2 37 37 37 38 38 38 10 10 39 39 40 40 11 11 15 15 11 11 14 14 1 1 3 3 12 12 18 18 12 12 16 16 4 4 14 14 13 13 22 22 13 13 21 21 14 14 44 44 16 16 45 45 18 18 46 46 17 17 47 47 17 17 48 48 21 21 50 50 22 22 51 51 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 6 33 34 6 33 34 7 35 36 7 35 36 11 37 38 11 37 38 6 7 28 6 7 28 1 17 1 17 12 42 12 42 14 19 14 19 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 12 39 40 12 39 40 12 39 40 14 15 14 15 14 15 16 18 16 18 4 42 4 42 21 22 21 22 4 19 4 19 20 44 20 44 23 45 23 45 24 47 24 47 25 48 25 48 23 46 23 46 20 49 20 49 19 49 19 49 26 50 26 50 26 51 26 51 25 27 25 27 24 27 24 27 52 53 54 52 53 54 60.8195 -62.7776 179.7308 -175.7809 60.6219 -56.8696 -60.7479 -179.4535 62.7972 175.5941 56.8885 -60.8608 78.2533 -44.7651 -163.1641 -158.2597 78.7219 -39.6771 -121.971 115.5954 -3.1925 60.8116 -61.622 179.5901 -0.4561 -179.7602 176.6347 -2.6693 0.0046 -179.8955 179.4288 -0.4713 -0.0242 -179.9642 -179.4442 0.6158 -72.7974 166.3822 50.5944 49.859 -70.9614 173.2508 169.409 48.5886 -67.1992 72.6333 -50.6896 -166.4803 -49.8751 -173.1981 71.0112 -169.4918 67.1853 -48.6054 -55.6611 69.4704 -173.6651 64.6404 -170.2281 -53.3636 -179.3527 -54.2212 62.6433 55.6002 173.5076 -69.5495 179.2264 -62.8662 54.0767 -64.7876 53.1198 170.0627 175.8011 -62.036 53.0395 -59.1417 63.0211 178.0966 57.0495 179.2123 -65.7122 78.4221 -101.3202 -43.8647 136.393 -159.9477 20.31 -179.8149 0.3313 -0.0314 -179.8852 179.7978 -0.3121 0.0169 179.9069 -50.6295 127.3029 128.6528 -53.4147 0.0341 179.9802 179.9138 -0.1401 179.9756 0.1121 0.1354 -179.7281 179.9848 -0.0704 0.0522 179.997 179.1584 -0.3064 1.1965 -178.2684 -178.8307 0.3715 -0.9291 178.2732 -0.0505 -179.949 179.8105 -0.0879 0.0371 179.9741 -179.9072 0.0299 -0.039 -179.9769 179.8612 -0.0768 -0.6664 179.8513 178.7945 -0.6877 0.1322 179.7578 -179.0735 0.5521 -0.1276 -179.5069 179.3539 -0.0254 0.3957 179.7702 -179.2286 0.1459 -169.6307 -48.9455 70.3619 10.9969 131.6821 -109.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 322 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118989 LenC2= 17649 LenP2D= 53168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.03D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00190 0.00309 0.00439 0.00493 0.00515 0.00631 0.00758 0.00799 0.00888 0.01444 0.01500 0.01551 0.01576 0.01715 0.01765 0.01788 0.01864 0.01940 0.01977 0.01993 0.02029 0.02068 0.02075 0.02092 0.02101 0.02105 0.02112 0.02136 0.02144 0.02152 0.02196 0.02367 0.02624 0.03114 0.03993 0.04116 0.04191 0.04417 0.04451 0.04547 0.04904 0.05005 0.05139 0.05412 0.05431 0.05519 0.05678 0.05766 0.06227 0.07165 0.07270 0.07479 0.08157 0.08176 0.08264 0.09055 0.09089 0.09318 0.09428 0.09604 0.12468 0.12723 0.12817 0.13696 0.13945 0.15308 0.15483 0.15792 0.15966 0.15987 0.15995 0.15999 0.16000 0.16000 0.16002 0.16006 0.16028 0.16060 0.16096 0.16323 0.18771 0.20642 0.21925 0.21984 0.22015 0.22434 0.22816 0.22896 0.23041 0.23528 0.24045 0.24235 0.24561 0.24636 0.24941 0.25038 0.25974 0.27524 0.27590 0.27682 0.28174 0.28787 0.29748 0.30769 0.31280 0.32041 0.32215 0.32307 0.32368 0.32409 0.32451 0.32507 0.32545 0.32594 0.32625 0.32834 0.32956 0.33046 0.33144 0.33355 0.33612 0.33775 0.33929 0.34312 0.34591 0.34756 0.34845 0.34930 0.35005 0.35045 0.35113 0.35168 0.35280 0.35538 0.36622 0.36878 0.37025 0.41250 0.41501 0.41622 0.42190 0.42526 0.43333 0.43787 0.45009 0.45210 0.45478 0.46403 0.46671 0.47065 0.47115 0.47675 0.47861 0.49827 0.85878 RFO step: Lambda=-2.61458686D-08. 1 2 3 0.00277857 0.00000465 0.00000000 0.00000285 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 2.40996 2.79845 2.81277 2.80458 2.79868 2.61559 1.92884 2.65483 2.64442 1.92220 2.91956 2.93374 2.08821 2.92041 2.08845 2.09201 2.90815 2.08658 2.09128 2.13247 2.08657 2.08892 2.12105 2.93469 2.11686 2.08988 2.85220 2.09378 2.08884 2.75090 2.63601 2.84963 2.72352 2.68542 2.05763 2.66962 2.68091 2.68026 2.66108 2.07162 2.66399 2.07111 2.69709 2.07079 2.65898 2.06925 2.66904 2.07345 2.07077 2.68585 2.07303 2.67931 2.07222 2.86901 2.08506 2.09021 2.09090 1.93623 1.97238 1.95721 2.12267 2.06505 2.09077 1.90473 2.18831 2.19006 1.92261 1.95152 1.85484 1.91163 1.92869 1.89383 1.95848 1.88721 1.92584 1.88720 1.92077 1.88204 1.94789 1.90618 1.89072 1.93103 1.90139 1.88512 1.94039 1.93383 1.90709 1.92444 1.90224 1.85351 1.94032 1.88828 1.94170 1.91384 1.91064 1.86741 1.97103 1.95111 1.88102 1.91103 1.88487 1.85998 1.96297 1.91441 1.87954 1.91058 1.93170 1.86173 2.21466 2.21180 1.85657 2.11963 2.12417 2.03938 1.87788 2.33221 2.07304 1.91758 2.11205 2.25355 1.86802 2.27781 2.13735 2.04999 2.16378 2.06925 2.07823 2.10420 2.10075 2.04950 2.12428 2.10940 2.11344 2.09131 2.07844 2.10661 2.05670 2.11986 2.10330 2.11041 2.06881 2.11480 2.08470 2.08368 2.11363 2.08720 2.08236 2.11419 2.08605 2.08291 2.05923 2.10782 2.11608 1.94829 1.94151 1.94053 1.88234 1.88060 1.86710 1.02623 -1.12031 3.12653 -3.04157 1.09508 -0.94127 -1.04125 3.13950 1.09308 3.01823 0.91579 -1.13063 1.28237 -0.88204 -2.92035 -2.79657 1.32220 -0.71611 -2.77213 1.38110 -0.68245 0.47375 -1.65621 2.56343 -0.02470 3.12299 3.01110 -0.12440 0.00170 -3.13498 3.13039 -0.00629 -0.00153 3.13543 -3.13020 0.00677 -1.25590 2.94745 0.89295 0.89749 -1.18234 3.04634 2.98298 0.90314 -1.15136 1.23004 -0.91065 -2.95989 -0.90620 -3.04689 1.18705 -3.01299 1.12951 -0.91974 -0.96956 1.18236 -3.07273 1.11028 -3.02098 -0.99288 -3.12126 -0.96934 1.05876 0.98797 3.07524 -1.16425 3.11438 -1.08153 0.96216 -1.09899 0.98828 3.03198 3.08515 -1.06741 0.95219 -1.01176 1.11886 3.13847 1.00692 3.13754 -1.12604 1.28745 -1.83227 -0.84534 2.31813 -2.89257 0.27090 -3.12313 0.02934 0.00018 -3.13053 3.12222 -0.02480 -0.00114 3.13503 -0.30574 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-0.00006 0.00003 0.00013 -0.00008 0.00005 0.00001 0.00000 -0.00003 -0.00009 0.00006 0.00004 -0.00004 -0.00003 -0.00005 0.00006 0.00003 0.00009 0.00002 -0.00002 -0.00001 -0.00011 0.00001 0.00000 0.00014 -0.00009 -0.00010 0.00000 0.00006 0.00006 -0.00009 0.00003 -0.00009 0.00004 0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00009 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 -0.00002 0.00002 0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00005 0.00007 -0.00006 0.00003 -0.00003 -0.00037 -0.00037 -0.00044 -0.00046 -0.00046 -0.00054 0.00031 0.00038 0.00039 0.00026 0.00033 0.00034 -0.00107 -0.00114 -0.00115 -0.00106 -0.00113 -0.00115 -0.00272 -0.00245 -0.00248 -0.00227 -0.00200 -0.00203 0.00036 0.00050 -0.00010 0.00004 0.00003 -0.00007 -0.00027 -0.00037 0.00003 -0.00001 0.00034 0.00029 0.00050 0.00043 0.00047 0.00031 0.00025 0.00028 0.00010 0.00004 0.00007 -0.00060 -0.00061 -0.00047 -0.00036 -0.00038 -0.00023 -0.00029 -0.00030 -0.00016 -0.00002 0.00000 0.00001 0.00003 0.00005 0.00006 -0.00010 -0.00008 -0.00007 0.00010 0.00004 0.00008 0.00008 0.00002 0.00006 0.00009 0.00002 0.00006 -0.00180 -0.00183 -0.00173 -0.00171 -0.00175 -0.00165 -0.00177 -0.00180 -0.00170 0.00049 0.00045 0.00038 0.00034 0.00037 0.00033 0.00006 -0.00004 0.00009 -0.00001 -0.00004 0.00007 -0.00008 0.00003 0.00015 0.00029 0.00000 0.00014 -0.00008 -0.00004 0.00001 0.00005 0.00004 -0.00003 -0.00007 -0.00014 0.00007 0.00005 0.00002 0.00000 0.00024 0.00015 0.00011 0.00002 -0.00029 -0.00025 -0.00015 -0.00011 0.00004 0.00000 0.00011 0.00007 -0.00006 -0.00004 -0.00004 -0.00002 0.00003 0.00002 0.00007 0.00005 0.00002 0.00008 0.00010 0.00017 0.00007 0.00006 0.00004 0.00003 -0.00010 -0.00027 -0.00016 -0.00034 0.00005 0.00023 0.00006 0.00024 -0.00194 -0.00202 -0.00204 -0.00212 -0.00220 -0.00222 2.41002 2.79850 2.81288 2.80459 2.79868 2.61561 1.92884 2.65486 2.64444 1.92218 2.91942 2.93367 2.08823 2.92044 2.08846 2.09202 2.90810 2.08657 2.09130 2.13241 2.08659 2.08895 2.12100 2.93468 2.11688 2.08990 2.85223 2.09378 2.08886 2.75086 2.63599 2.84957 2.72355 2.68541 2.05762 2.66962 2.68095 2.68025 2.66108 2.07162 2.66399 2.07110 2.69708 2.07079 2.65896 2.06926 2.66904 2.07344 2.07077 2.68585 2.07302 2.67930 2.07220 2.86901 2.08505 2.09022 2.09089 1.93626 1.97249 1.95705 2.12262 2.06502 2.09081 1.90472 2.18834 2.19005 1.92252 1.95150 1.85517 1.91148 1.92877 1.89370 1.95851 1.88721 1.92594 1.88723 1.92067 1.88196 1.94790 1.90615 1.89066 1.93105 1.90153 1.88505 1.94044 1.93383 1.90709 1.92441 1.90215 1.85358 1.94035 1.88823 1.94167 1.91379 1.91069 1.86743 1.97113 1.95113 1.88100 1.91102 1.88476 1.85999 1.96297 1.91455 1.87945 1.91047 1.93170 1.86179 2.21471 2.21172 1.85660 2.11954 2.12421 2.03943 1.87787 2.33223 2.07304 1.91757 2.11207 2.25353 1.86802 2.27781 2.13735 2.04994 2.16382 2.06927 2.07823 2.10420 2.10075 2.04950 2.12427 2.10942 2.11344 2.09130 2.07844 2.10659 2.05662 2.11995 2.10329 2.11037 2.06886 2.11481 2.08470 2.08368 2.11361 2.08725 2.08233 2.11416 2.08606 2.08292 2.05927 2.10779 2.11608 1.94832 1.94146 1.94060 1.88229 1.88062 1.86708 1.02586 -1.12068 3.12608 -3.04203 1.09462 -0.94181 -1.04093 3.13988 1.09347 3.01849 0.91612 -1.13029 1.28130 -0.88318 -2.92151 -2.79763 1.32107 -0.71726 -2.77484 1.37865 -0.68493 0.47148 -1.65821 2.56140 -0.02434 3.12349 3.01100 -0.12435 0.00173 -3.13505 3.13011 -0.00666 -0.00150 3.13542 -3.12986 0.00706 -1.25540 2.94788 0.89342 0.89781 -1.18210 3.04662 2.98308 0.90317 -1.15129 1.22944 -0.91126 -2.96036 -0.90657 -3.04727 1.18682 -3.01328 1.12920 -0.91989 -0.96958 1.18236 -3.07272 1.11031 -3.02093 -0.99283 -3.12136 -0.96942 1.05869 0.98808 3.07528 -1.16417 3.11446 -1.08152 0.96222 -1.09890 0.98831 3.03204 3.08335 -1.06924 0.95046 -1.01348 1.11712 3.13682 1.00515 3.13574 -1.12773 1.28795 -1.83182 -0.84496 2.31847 -2.89220 0.27123 -3.12308 0.02929 0.00028 -3.13054 3.12218 -0.02473 -0.00121 3.13506 -0.30559 2.81678 2.82974 -0.33107 0.00075 -3.13664 3.13344 -0.00394 3.13149 -0.00612 0.00162 -3.13599 -3.13388 0.00640 0.00242 -3.14048 -3.14033 0.00850 0.01941 -3.11494 -3.13786 -0.03597 -0.01569 3.08620 0.00204 -3.14000 3.13965 -0.00239 0.00135 -3.14147 -3.13895 0.00143 -0.00363 3.13919 3.13841 -0.00196 -0.00858 3.13569 3.12551 -0.01341 0.00107 3.13271 -3.10174 0.02990 -0.00618 -3.13693 3.13275 0.00199 0.00990 3.14060 -3.12176 0.00894 -3.10417 -1.00071 1.07827 0.04862 2.15208 -2.05213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.013793 0.002779 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.341073e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 13 8 9 10 5 13 41 15 16 43 6 7 28 8 29 30 9 31 32 33 34 35 36 11 37 38 12 39 40 14 15 17 16 18 42 19 21 22 20 44 23 45 23 46 24 47 25 48 49 26 50 26 51 27 52 53 54 1.2753 1.4809 1.4885 1.4841 1.481 1.3841 1.0207 1.4049 1.3994 1.0172 1.545 1.5525 1.105 1.5454 1.1052 1.107 1.5389 1.1042 1.1067 1.1285 1.1042 1.1054 1.1224 1.553 1.1202 1.1059 1.5093 1.108 1.1054 1.4557 1.3949 1.508 1.4412 1.4211 1.0889 1.4127 1.4187 1.4183 1.4082 1.0963 1.4097 1.096 1.4272 1.0958 1.4071 1.095 1.4124 1.0972 1.0958 1.4213 1.097 1.4178 1.0966 1.5182 1.1034 1.1061 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 5 5 13 15 15 16 3 3 3 6 6 7 5 5 5 8 8 29 5 5 5 9 9 31 2 2 2 6 6 33 2 2 2 7 7 35 2 2 2 11 11 37 10 10 10 12 12 39 11 11 14 1 1 3 12 12 16 4 4 12 4 4 14 13 13 21 14 14 20 16 16 23 18 18 23 17 17 24 17 17 25 19 19 20 21 21 26 22 22 26 24 24 25 26 26 26 52 52 53 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 9 10 10 13 41 41 16 43 43 6 7 28 7 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 14 15 15 3 17 17 16 18 18 12 42 42 14 19 19 21 22 22 20 44 44 23 45 45 23 46 46 24 47 47 25 48 48 20 49 49 26 50 50 26 51 51 25 27 27 52 53 54 53 54 54 110.938 113.0091 112.1396 121.6199 118.3187 119.7922 109.1332 125.3812 125.481 110.1575 111.8137 106.2747 109.5286 110.5059 108.5087 112.2127 108.1289 110.3425 108.1283 110.052 107.8329 111.6058 109.2162 108.3305 110.6397 108.9418 108.0096 111.1762 110.8002 109.2684 110.2626 108.9903 106.1985 111.172 108.1903 111.2514 109.6552 109.4714 106.9944 112.9319 111.7905 107.7743 109.4941 107.9949 106.5692 112.4701 109.6874 107.6894 109.4679 110.6785 106.6693 126.8904 126.7271 106.3734 121.4456 121.7058 116.8477 107.5948 133.626 118.7765 109.869 121.0114 129.1188 107.0295 130.509 122.461 117.456 123.9756 118.5594 119.0739 120.5617 120.364 117.4278 121.7122 120.86 121.091 119.8232 119.0857 120.6997 117.84 121.4589 120.5103 120.9175 118.5342 121.1693 119.4445 119.3861 121.1018 119.5876 119.3104 121.134 119.5217 119.3419 117.985 120.7694 121.2425 111.6288 111.2405 111.1842 107.8503 107.7502 106.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 13 41 41 41 5 5 41 41 16 16 43 43 15 15 43 43 3 3 3 7 7 7 28 28 28 3 3 3 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 2 37 37 37 38 38 38 10 10 39 39 40 40 11 11 15 15 11 11 14 14 1 1 3 3 12 12 18 18 12 12 16 16 4 4 14 14 13 13 22 22 13 13 21 21 14 14 44 44 16 16 45 45 18 18 46 46 17 17 47 47 17 17 48 48 21 21 50 50 22 22 51 51 24 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 6 33 34 6 33 34 7 35 36 7 35 36 11 37 38 11 37 38 6 7 28 6 7 28 1 17 1 17 12 42 12 42 14 19 14 19 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 12 39 40 12 39 40 12 39 40 14 15 14 15 14 15 16 18 16 18 4 42 4 42 21 22 21 22 4 19 4 19 20 44 20 44 23 45 23 45 24 47 24 47 25 48 25 48 23 46 23 46 20 49 20 49 19 49 19 49 26 50 26 50 26 51 26 51 25 27 25 27 24 27 24 27 52 53 54 52 53 58.7985 -64.1889 179.1369 -174.2691 62.7435 -53.9307 -59.659 179.8802 62.6289 172.9319 52.4711 -64.7802 73.4745 -50.5374 -167.324 -160.2314 75.7567 -41.03 -158.8311 79.1312 -39.1016 27.144 -94.8937 146.8736 -1.4152 178.9341 172.5233 -7.1274 0.0975 -179.6211 179.358 -0.3607 -0.0877 179.6471 -179.3472 0.3877 -71.9576 168.8764 51.1622 51.4227 -67.7434 174.5425 170.9121 51.7461 -65.9681 70.4762 -52.1761 -169.589 -51.9217 -174.574 68.0131 -172.6318 64.7159 -52.697 -55.5518 67.744 -176.0544 63.6146 -173.0896 -56.8881 -178.8349 -55.5391 60.6624 56.6066 176.1985 -66.7064 178.4407 -61.9674 55.1277 -62.9675 56.6244 173.7195 176.766 -61.1582 54.5567 -57.9697 64.1061 179.821 57.6922 179.768 -64.5171 73.7656 -104.9811 -48.4345 132.8188 -165.7321 15.5212 -178.9424 1.6808 0.0106 -179.3662 178.8901 -1.4207 -0.0652 179.624 -17.5177 161.3731 162.132 -18.9772 0.0472 -179.7139 179.5325 -0.2286 179.419 -0.3485 0.0968 -179.6707 -179.5621 0.3642 0.1375 -179.9363 -179.9413 0.4783 1.1061 -178.4744 -179.7695 -2.0467 -0.8902 176.8326 0.1147 -179.9089 179.8827 -0.1409 0.0807 -179.9902 -179.8462 0.0829 -0.2097 179.8611 179.8137 -0.1155 -0.4925 179.657 179.0726 -0.7779 0.0573 179.4875 -177.719 1.7112 -0.3485 -179.7174 179.5024 0.1336 0.5643 179.93 -178.867 0.4987 -177.745 -57.2209 61.8973 2.9069 123.431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 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-0.02847 0.02690 0.05722 0.02974 -0.00379 0.02915 0.04004 -0.05652 -0.00404 -0.07709 0.01428 0.00933 -0.02500 0.02690 0.05460 0.03685 -0.00716 -0.01268 -0.00557 0.01326 -0.01102 -0.09232 0.00690 -0.04265 0.02806 -0.00571 0.00045 0.00026 -0.00720 -0.00018 -0.00962 0.00020 0.00465 0.00088 -0.00239 -0.00437 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 -3.4883 2.3049 2.4919 4.8673 -150.3179 -155.7456 -157.5521 25.3670 -2.6100 -7.4421 4.2206 -1.2071 -3.0136 25.3670 -2.6100 -7.4421 -255.0821 51.0291 19.5425 -15.4217 102.7916 197.1534 -4.5485 -6.7050 6.6723 4.5112 -18211.3919 -3819.9450 -819.8249 640.2291 -295.9423 -120.9943 -49.7420 53.9347 18.2558 -3841.0095 -3499.0162 -785.9732 -118.8888 54.0183 -35.7179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:27,20,23,18,19,24,25,21,22,11,6,7,10,8,9,15,26,17,12,5,14,16,13,4,3,2,1/E:(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:54O1NNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s10;s11;s1s3;s12;s4s12;s4s14;s13;s14;s16;s18;s17;s17;s19s20;s21;s22;s24s25;s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s15;s4;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982743 0.0645553 0.0556586 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= 302 302 302 302 302 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118989 LenC2= 17643 LenP2D= 53040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.61D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 298 299 299 299 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1130.12798441605 -1130.16678728008 -0.038802864022 -1130.45379718809 -0.287009908016 -1129.18430855273 1.269488635360 -1130.48900883068 -1.304700277947 -1130.61405098792 -0.125042157247 -1130.62106620459 -0.007015216670 -1130.62165175819 -0.000585553592 -1130.62189599258 -0.000244234396 -1130.62190752160 -0.000011529016 -1130.62204042270 -0.000132901099 -1130.62204679657 -0.000006373873 -1130.62204250884 0.000004287727 -1130.62204824441 -0.000005735565 -1130.62204845997 -0.000000215565 -1130.62204846528 -0.000000005305 -1130.62204846537 -0.000000000090 -1130.62204846545 -0.000000000085 -1130.62204846547 -0.000000000013 -1130.62204847 19 1.125637943095e+03 -7.083870003901e+03 2.600546702434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37239890e+00 9.06814161e-01 9.80392630e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041272058 -0.055366113 -0.014636622 0.004444599 0.016906141 0.009180466 -0.000531936 -0.010943156 -0.004738254 0.019772959 0.001527466 -0.010757137 0.010775323 -0.002830624 -0.003888114 -0.001530519 -0.006267332 -0.008260095 0.000736883 -0.008699369 0.005146837 -0.009315368 -0.012825376 -0.001538223 -0.006373967 -0.011144868 -0.003540072 0.003676238 -0.015145656 -0.003217963 0.002312448 -0.006843050 -0.003822913 -0.005749602 0.000419819 -0.003790642 -0.041555869 0.044160323 0.013285540 -0.009182730 -0.006986071 0.008119440 -0.007319412 0.011309898 0.000052206 -0.003405154 -0.002587688 0.003248142 -0.004582305 -0.009371266 -0.000286264 0.008801873 -0.009695610 -0.001548136 -0.004759919 -0.016340560 0.008101226 -0.003756990 0.013986357 -0.003024071 0.005727515 -0.007566362 0.003936758 -0.008912774 -0.000322142 -0.004012832 0.004768340 0.015840918 -0.008025239 0.002387999 -0.001380876 0.001915018 -0.000041553 0.003603738 -0.001422483 0.000448178 0.007042277 0.000559348 0.006259596 0.011175832 0.001870930 -0.005526903 0.013926935 0.004785963 -0.001313140 0.001854031 0.002182942 0.001903107 0.000954601 0.000861675 0.001482429 0.001308196 -0.000924114 -0.001757692 0.002495996 -0.000636529 0.001295262 0.006594283 0.004036151 0.004681984 0.000685849 0.003062891 0.001500962 0.002458551 -0.003249041 0.000978472 0.006908039 -0.000083140 0.002677495 0.003476445 -0.001063130 0.001549313 -0.000994681 -0.004069780 0.000208604 0.001383353 0.002126986 0.002285824 0.003710424 0.002962807 0.000100272 0.007886516 0.002756878 -0.001458256 -0.009088884 0.003356013 -0.013816764 -0.001850949 0.008171066 0.005492507 0.000576163 -0.003283437 -0.007184928 0.002337165 0.003171571 0.002585322 0.004116658 -0.002871960 -0.000101992 -0.002377805 0.000262873 -0.003295084 -0.000932940 -0.002738491 -0.002417880 0.003907611 0.000029637 0.003958560 0.001145168 0.003625069 -0.000901169 0.004988503 -0.002153907 -0.002838353 0.002005632 -0.002405731 0.001269291 0.000232650 0.004127218 0.004276846 0.000635841 -0.000947334 0.055366113 0.009401965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1130.63663733498 -1130.63706348844 -0.000426153461 -1130.63706372020 -0.000000231765 -1130.63706468003 -0.000000959824 -1130.63732724861 -0.000262568580 -1130.63732869412 -0.000001445514 -1130.63732184081 0.000006853311 -1130.63733422845 -0.000012387634 -1130.63733448847 -0.000000260020 -1130.63733449081 -0.000000002344 -1130.63733449113 -0.000000000321 -1130.63733449114 -0.000000000015 -1130.63733449117 -0.000000000029 -1130.63733449 13 1.124815672509e+03 -7.066121076025e+03 2.592149752553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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 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0.103934 0.108111 0.113169 0.118411 0.121713 0.125341 0.129956 0.131327 0.134968 0.135153 0.141979 0.148136 0.152698 0.153218 0.154302 0.156010 0.162071 0.165165 0.167841 0.171153 0.176020 0.177580 0.183147 0.185823 0.188082 0.197111 0.199429 0.200609 0.204652 0.207616 0.209626 0.213590 0.223786 0.225952 0.229681 0.234531 0.239880 0.241925 0.245118 0.251941 0.253724 0.255091 0.265283 0.271912 0.276750 0.278620 0.284073 0.284882 0.287459 0.292827 0.297712 0.312452 0.317470 0.324209 0.329249 0.332386 0.339905 0.341926 0.342855 0.345940 0.348482 0.350665 0.354008 0.359876 0.363690 0.366544 0.371731 0.375288 0.378673 0.381990 0.384013 0.386480 0.390978 0.393738 0.401267 0.402622 0.404420 0.410788 0.416438 0.419313 0.423780 0.427510 0.430366 0.432509 0.437834 0.440817 0.444035 0.447413 0.455965 0.470248 0.473899 0.476265 0.488144 0.492941 0.500998 0.507480 0.512882 0.517961 0.528259 0.539972 0.543694 0.553131 0.555403 0.573022 0.579895 0.591960 0.596998 0.602919 0.607726 0.623227 0.627643 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15.954170 15.959700 15.955650 15.958106 15.956676 15.953584 15.954819 15.958020 15.958236 15.954902 15.954648 15.954295 15.955386 15.952441 15.956537 15.955096 15.956731 15.954572 15.956024 15.956575 15.956325 15.956438 2.418469 1.821503 1.791778 1.994184 1.497030 1.553523 1.502769 1.572441 1.558215 1.430487 1.610880 1.571020 1.661393 1.629382 1.525011 1.536467 1.398959 1.508838 1.613642 1.448390 1.519036 1.526827 1.505612 1.316881 1.334089 1.383757 1.262989 1.101623 1.425178 1.263134 1.198578 1.323323 1.180198 1.235020 1.159154 1.219603 1.334248 1.297265 1.350075 0.936238 1.165188 1.188114 1.346425 1.247179 1.269954 1.329019 1.530411 1.257610 1.564967 1.495401 1.348325 1.279756 1.362017 1.342252 1.350288 1.219293 1.432090 1.357925 1.129290 1.318057 1.406156 1.429409 1.189838 1.140518 1.384859 1.907178 1.271675 2.344362 1.396524 1.643663 1.662505 1.418882 1.372337 1.564656 1.894327 1.597894 1.336605 1.246460 1.042345 1.151560 1.139176 1.212568 1.113292 1.450638 1.481706 1.233985 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2.220500 2.036325 2.003253 2.805067 1.980527 2.790398 2.412163 2.144403 2.222262 2.412548 2.626581 2.275158 2.500575 2.522234 2.926908 2.489096 2.665808 2.341420 2.708317 2.682858 3.036960 2.900049 2.902033 3.021294 2.948458 2.944096 2.856080 2.937293 2.851426 2.984866 2.888130 2.884958 2.875957 2.888828 2.912915 2.929623 3.010383 2.870048 3.034660 2.663274 2.711691 2.731950 2.686908 2.749904 2.774261 2.895169 2.737227 2.759439 2.688526 2.610985 2.732806 2.701650 2.610122 2.752642 2.805555 2.667481 2.744967 2.790791 2.723423 2.807837 2.708014 2.835948 2.911173 2.763530 3.036056 2.918088 3.530883 2.923865 3.041915 3.332080 3.473574 4.042627 5.163832 57.411355 57.408657 57.409694 57.412051 57.406936 57.407670 57.409599 57.406706 57.404091 57.402697 57.412515 57.405046 57.391045 57.399116 57.374761 57.386439 57.392431 57.393535 57.391907 57.397210 57.390769 57.382070 57.381796 80.072550 80.072871 80.072807 105.843625 1.124815672509D+03 PT24036.500S 2017-11-16T17:04:00.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13242 0.85927 0.96886 0.84180 1.24653 1.13232 1.03705 0.38656 0.26240 0.36476 1.15953 0.83071 0.83878 0.79123 0.91612 1.15573 0.90058 0.08088 0.34752 0.04734 1.15919 0.83113 0.82419 0.71974 0.96565 0.98062 1.15820 0.10774 0.18638 0.47095 1.15911 0.83118 0.82554 0.71977 1.02959 0.98576 1.11100 0.21029 0.16008 0.37641 1.17436 0.81415 0.72817 0.58104 0.88310 0.81501 0.88660 0.07643 0.08693 0.03240 1.17427 0.81416 0.72322 0.63518 0.87436 0.90798 0.88816 0.06640 0.17274 0.16525 1.17427 0.81415 0.72325 0.63387 0.89041 0.89886 0.88076 0.09913 0.16218 0.13546 1.17433 0.81418 0.73025 0.63246 0.89828 0.89130 0.84012 0.12939 0.16219 0.11058 1.17435 0.81419 0.73122 0.62696 0.85645 0.91798 0.85111 0.11114 0.19169 0.12833 1.17438 0.81410 0.73492 0.63534 0.81300 0.89573 0.90833 0.03115 0.19423 0.15692 1.17422 0.81412 0.72024 0.68048 0.86764 0.92142 0.90286 0.10143 0.22200 0.17739 1.17427 0.81395 0.74553 0.36554 0.89675 0.88822 0.84497 -0.07694 -0.18932 0.11188 1.17446 0.81395 0.79042 0.25186 0.85695 0.91155 0.75676 0.07635 0.08562 0.17526 1.17428 0.81379 0.74926 0.47103 0.87997 0.91484 0.84377 -0.05437 -0.03442 0.13013 1.17434 0.81414 0.75123 0.52576 0.83469 0.89998 0.86867 0.13106 0.22073 0.23555 1.17433 0.81394 0.75924 0.31123 0.90393 0.86111 0.82799 0.02699 -0.04213 0.15325 1.17430 0.81389 0.75416 0.43070 0.87684 0.90320 0.84884 -0.00274 -0.11388 0.02253 1.17433 0.81399 0.75034 0.53567 0.90771 0.91203 0.81934 0.21055 0.08058 0.21463 1.17430 0.81412 0.74727 0.51453 0.90916 0.90117 0.83955 0.18344 0.05703 0.21771 1.17436 0.81413 0.75160 0.51163 0.88406 0.92027 0.82327 0.05438 0.11198 0.21811 1.17437 0.81397 0.75385 0.54882 0.84832 0.94413 0.83031 0.12445 0.15905 0.18958 1.17436 0.81399 0.75220 0.53468 0.86926 0.91616 0.84420 0.25192 0.03328 0.21139 1.17438 0.81416 0.75374 0.51356 0.88596 0.92256 0.81311 0.05744 0.11796 0.16309 1.17436 0.81403 0.75188 0.53617 0.87052 0.91734 0.84367 0.22286 0.01908 0.21650 1.17437 0.81403 0.75245 0.52950 0.85967 0.93065 0.83834 0.14541 0.18999 0.19116 1.17440 0.81403 0.76164 0.35620 0.85177 0.90996 0.82653 -0.02554 -0.15330 0.01069 1.17416 0.81430 0.72441 0.72414 0.92529 0.89391 0.93127 0.22568 0.17199 0.23599 0.50218 0.23075 0.51015 0.27775 0.51218 0.27636 0.51202 0.27410 0.51032 0.27996 0.51592 0.31013 0.51495 0.26967 0.51414 0.26483 0.51614 0.30920 0.51567 0.27686 0.51367 0.26456 0.51343 0.27302 0.50940 0.26127 0.50003 0.19625 0.52081 0.20200 0.50252 0.19904 0.52058 0.24340 0.52029 0.24716 0.52027 0.25686 0.51518 0.22656 0.51852 0.23042 0.51931 0.25674 0.51930 0.24182 0.52002 0.24075 0.51362 0.26003 0.51095 0.25928 0.50921 0.25370 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 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.231962 -0.068419 -0.403802 -0.408739 -0.078193 -0.421727 -0.412328 -0.383073 -0.403417 -0.358114 -0.581805 0.425144 0.106826 0.111716 -0.456139 0.210130 0.292152 -0.419175 -0.358284 -0.263794 -0.386865 -0.401444 -0.215955 -0.366410 -0.425569 0.473625 -0.821136 0.267066 0.212097 0.211454 0.213878 0.209722 0.173957 0.215379 0.221026 0.174661 0.207476 0.221767 0.213549 0.229330 0.303721 0.277196 0.298437 0.236017 0.232549 0.222878 0.258267 0.251059 0.223956 0.238877 0.239225 0.226352 0.229767 0.237096 0.00000 -9.93553 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0.13497 0.13515 0.14198 0.14814 0.15270 0.15322 0.15430 0.15601 0.16207 0.16517 0.16784 0.17115 0.17602 0.17758 0.18315 0.18582 0.18808 0.19711 0.19943 0.20061 0.20465 0.20762 0.20963 0.21359 0.22379 0.22595 0.22968 0.23453 0.23988 0.24193 0.24512 0.25194 0.25372 0.25509 0.26528 0.27191 0.27675 0.27862 0.28407 0.28488 0.28746 0.29283 0.29771 0.31245 0.31747 0.32421 0.32925 0.33239 0.33991 0.34193 0.34285 0.34594 0.34848 0.35066 0.35401 0.35988 0.36369 0.36654 0.37173 0.37529 0.37867 0.38199 0.38401 0.38648 0.39098 0.39374 0.40127 0.40262 0.40442 0.41079 0.41644 0.41931 0.42378 0.42751 0.43037 0.43251 0.43783 0.44082 0.44404 0.44741 0.45597 0.47025 0.47390 0.47626 0.48814 0.49294 0.50100 0.50748 0.51288 0.51796 0.52826 0.53997 0.54369 0.55313 0.55540 0.57302 0.57989 0.59196 0.59700 0.60292 0.60773 0.62323 0.62764 0.63198 0.63785 0.64827 0.65604 0.67193 0.69292 0.69733 0.71172 0.72634 0.74930 0.76048 0.77053 0.78997 0.80293 0.81001 0.81954 0.82983 0.83509 0.84410 0.86568 0.87682 0.88529 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13251 0.85920 0.97004 0.86583 1.21763 1.11489 1.04526 0.40783 0.29628 0.38039 1.15941 0.83085 0.83026 0.76583 0.92151 1.18215 0.90385 0.06850 0.36231 0.03507 1.15917 0.83110 0.82222 0.72985 0.99208 0.97274 1.14400 0.16591 0.16082 0.43753 1.15912 0.83117 0.82543 0.72316 1.02742 0.97978 1.11569 0.21813 0.13972 0.38767 1.17437 0.81415 0.73216 0.56575 0.88840 0.80573 0.89110 0.08245 0.06861 0.03086 1.17426 0.81416 0.72104 0.65501 0.87142 0.91094 0.88804 0.07710 0.19511 0.16362 1.17428 0.81415 0.72348 0.63878 0.89275 0.89538 0.87960 0.10555 0.15933 0.13962 1.17433 0.81419 0.72973 0.63399 0.89946 0.88604 0.84329 0.12655 0.16072 0.10229 1.17434 0.81419 0.73092 0.63011 0.85215 0.91851 0.85580 0.09792 0.18962 0.12618 1.17437 0.81413 0.73397 0.63149 0.81372 0.89461 0.91053 0.02328 0.19355 0.15728 1.17424 0.81413 0.72003 0.68414 0.85772 0.92051 0.90317 0.10313 0.21329 0.18110 1.17430 0.81399 0.74361 0.38759 0.88814 0.88312 0.84149 -0.06742 -0.20502 0.12953 1.17451 0.81400 0.78858 0.24426 0.83698 0.89926 0.75910 0.08987 0.06764 0.16764 1.17431 0.81382 0.74801 0.49259 0.87662 0.91278 0.83562 -0.05008 -0.05133 0.13941 1.17436 0.81415 0.75133 0.52998 0.84093 0.89968 0.85537 0.13394 0.21326 0.23554 1.17433 0.81396 0.75957 0.31113 0.89929 0.86090 0.83245 0.02210 -0.05690 0.15827 1.17436 0.81389 0.75164 0.48042 0.86855 0.88451 0.85227 0.00419 -0.08488 -0.01166 1.17437 0.81402 0.74933 0.55596 0.89955 0.90646 0.80911 0.20646 0.07014 0.22570 1.17433 0.81416 0.74576 0.53101 0.90177 0.89828 0.83057 0.18276 0.04571 0.22868 1.17440 0.81416 0.75139 0.52368 0.87832 0.91671 0.81308 0.06252 0.10642 0.21923 1.17440 0.81399 0.75458 0.56390 0.84112 0.93356 0.83131 0.12702 0.12596 0.19389 1.17439 0.81401 0.75059 0.55320 0.85981 0.90389 0.84683 0.21511 0.05090 0.17941 1.17441 0.81419 0.75353 0.52644 0.87890 0.91982 0.80274 0.05914 0.11166 0.17756 1.17439 0.81405 0.75036 0.55974 0.86826 0.90343 0.84266 0.22083 0.02136 0.20039 1.17440 0.81404 0.75149 0.54728 0.85387 0.91319 0.84349 0.14367 0.19057 0.20098 1.17445 0.81405 0.76123 0.38442 0.84377 0.89273 0.82537 -0.02068 -0.12609 -0.00086 1.17419 0.81432 0.72338 0.73184 0.91896 0.88282 0.93032 0.22018 0.17014 0.24012 0.51441 0.21743 0.51114 0.27073 0.51211 0.27826 0.51069 0.24812 0.51187 0.27975 0.51094 0.33634 0.51816 0.26229 0.51692 0.26506 0.51058 0.30797 0.51239 0.29232 0.51594 0.26283 0.51395 0.27612 0.51170 0.26411 0.49780 0.20332 0.51496 0.21507 0.49423 0.20218 0.51656 0.25540 0.51503 0.25902 0.51647 0.26526 0.50988 0.21668 0.51778 0.27260 0.51621 0.26326 0.51557 0.25229 0.51647 0.25249 0.51131 0.26395 0.50742 0.26000 0.50702 0.25819 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 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289869 -0.059741 -0.415422 -0.407303 -0.053578 -0.470700 -0.422897 -0.370590 -0.389750 -0.346930 -0.571468 0.410660 0.158167 0.108235 -0.448534 0.224896 0.266723 -0.411091 -0.353023 -0.259902 -0.359730 -0.348117 -0.218391 -0.355459 -0.432974 0.451601 -0.806280 0.268157 0.218131 0.209629 0.241196 0.208375 0.152716 0.219550 0.218018 0.181459 0.195293 0.221228 0.209935 0.224187 0.298876 0.269969 0.303596 0.228038 0.225957 0.218274 0.273443 0.209616 0.220525 0.232141 0.231033 0.224746 0.232582 0.234796 0.00000 -1.34321326e+00 9.50780182e-01 4.05215462e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4141 2.4166 0.1030 4.1841 -146.1867 -155.6045 -157.2558 28.2723 -12.6646 -2.0123 6.8289 -2.5888 -4.2401 28.2723 -12.6646 -2.0123 -241.0496 54.5426 -7.2437 -14.3839 105.4228 143.3530 4.9889 -8.7185 -14.7564 25.9389 -17787.1085 -4005.4161 -809.7901 743.1550 -642.6718 -120.7238 -40.2962 -18.5128 -10.5151 -3801.9384 -3452.9497 -818.3938 18.8333 -50.6481 -44.4719 0 -1130.6373345 4.685E-9 9.239E-6 5.0771493,-1.9247171,-3.1524322,21.0197488,-9.4158096,-1.4960956 C01 [X(C23H27N3O1)] -1.3432133 0.9507802 0.0405215 @ -0.000006575 -0.000014277 0.000006292 -0.000004812 0.000004032 -0.000007663 -0.000032336 -0.000007563 -0.000017014 -0.000009364 0.000000058 0.000014707 0.000017536 0.000016674 -0.000004398 0.000013229 -0.000000562 0.000037637 -0.000018069 0.000008611 -0.000019914 0.000010023 0.000014006 -0.000002434 0.000024553 0.000020654 0.000006973 0.000004756 -0.000005493 0.000004424 0.000002548 -0.000002093 0.000008197 -0.000013003 0.000024435 0.000003854 0.000025840 0.000025600 0.000014217 0.000010282 -0.000013117 -0.000021253 0.000011439 -0.000010294 -0.000009340 -0.000006966 0.000007960 0.000001927 -0.000000719 -0.000016640 0.000010745 -0.000003119 -0.000004734 -0.000001687 -0.000002349 0.000000980 0.000001536 -0.000003460 0.000004376 -0.000002600 0.000002551 0.000000140 -0.000006936 0.000002245 0.000011546 -0.000009559 0.000006168 0.000000795 -0.000008009 0.000006886 0.000009458 0.000003381 -0.000014733 0.000006734 0.000006321 0.000000364 -0.000012869 -0.000000037 0.000000559 -0.000006023 -0.000006406 -0.000008669 -0.000015603 0.000009007 0.000001104 -0.000006440 -0.000004994 -0.000001671 -0.000004105 -0.000001499 0.000002872 -0.000003543 0.000002895 0.000009660 -0.000006785 0.000001654 0.000000578 -0.000015826 -0.000000877 -0.000002665 -0.000005641 -0.000007171 -0.000002637 -0.000004666 0.000004928 -0.000006295 -0.000004120 -0.000001007 -0.000002461 -0.000000672 -0.000000844 -0.000010928 0.000002946 0.000005359 -0.000005558 0.000004733 -0.000000433 0.000003615 -0.000003860 -0.000003481 -0.000005843 0.000000131 0.000006966 0.000004284 0.000002584 0.000000493 -0.000000734 0.000003192 -0.000011838 0.000000953 -0.000000068 0.000000508 0.000002104 0.000000028 -0.000004668 0.000001344 -0.000002245 -0.000004221 -0.000003797 -0.000001284 0.000007259 0.000001336 -0.000003938 0.000002699 -0.000001015 -0.000000553 -0.000006085 0.000001738 0.000000637 -0.000005902 0.000000299 -0.000003764 0.000000941 0.000006891 -0.000001703 -0.000002105 -0.000009810 0.000007773 -0.000000923 0.000001830 0.000000399 0.000010378 334.2655999999998 AuxInfo=1/0/N:27,20,23,18,19,24,25,21,22,11,6,7,10,8,9,15,26,17,12,5,14,16,13,4,3,2,1/E:(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:54O1NNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s10;s11;s1s3;s12;s4s12;s4s14;s13;s14;s16;s18;s17;s17;s19s20;s21;s22;s24s25;s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s15;s4;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000213706 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2655999999998 0 1 AuxInfo=1/0/N:27,20,23,18,19,24,25,21,22,11,6,7,10,8,9,15,26,17,12,5,14,16,13,4,3,2,1/E:(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:54O1NNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s10;s11;s1s3;s12;s4s12;s4s14;s13;s14;s16;s18;s17;s17;s19s20;s21;s22;s24s25;s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s15;s4;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6661.inp" -scrdir="/scratch/" chk=000213706-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 000213706 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000032 0.161038 0.023579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.781634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2218.5183129148 324 756 324 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 54 54 54 1.00e+00 60 F C23H27N3O 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 0 334.2655999999998 AuxInfo=1/0/N:27,20,23,18,19,24,25,21,22,11,6,7,10,8,9,15,26,17,12,5,14,16,13,4,3,2,1/E:(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:54O1NNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s10;s11;s1s3;s12;s4s12;s4s14;s13;s14;s16;s18;s17;s17;s19s20;s21;s22;s24s25;s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s15;s4;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982743 0.0645553 0.0556586 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= 23436 NPrTT= 118989 LenC2= 17643 LenP2D= 53040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.61D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 299 299 299 299 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1130.16062288856 -1130.31329840286 -0.152675514308 -1130.40380508932 -0.090506686453 -1129.53848255989 0.865322529426 -1130.55910645460 -1.020623894712 -1130.62663351935 -0.067527064743 -1130.63637191395 -0.009738394601 -1130.63687817759 -0.000506263639 -1130.63709946116 -0.000221283571 -1130.63710574290 -0.000006281744 -1130.63732788695 -0.000222144049 -1130.63733428565 -0.000006398698 -1130.63732807757 0.000006208074 -1130.63733592487 -0.000007847296 -1130.63733619946 -0.000000274594 -1130.63733620506 -0.000000005594 -1130.63733620515 -0.000000000090 -1130.63733620530 -0.000000000155 -1130.63733620530 0.000000000004 -1130.63733621 19 1.124815665096e+03 -7.066121191998e+03 2.592149877782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 6.24D+02 1.21D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.78D+02 2.89D+00. 162 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 8.12D-01 6.89D-02. 162 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 2.30D-04 1.01D-03. 94 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 3.21D-08 1.76D-05. 7 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 3.53D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.21D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 751 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.500 -17.156 312.539 0.922 21.922 186.756 500.262 -28.482 607.694 -0.045 79.093 351.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8436.400S 2017-11-16T17:39:23.000+01:00 -18.72070 -14.04125 -14.01773 -13.98694 -9.99169 -9.93553 -9.93499 -9.92928 -9.92330 -9.92265 -9.91700 -9.91577 -9.91525 -9.91419 -9.90945 -9.90582 -9.90498 -9.90423 -9.89993 -9.89921 -9.89912 -9.89894 -9.89853 -9.89666 -9.89615 -9.89491 -9.88566 -0.93376 -0.89450 -0.84676 -0.83080 -0.78323 -0.75967 -0.73088 -0.71861 -0.70315 -0.68229 -0.67813 -0.66955 -0.66420 -0.64402 -0.63204 -0.59527 -0.56695 -0.56344 -0.55861 -0.55225 -0.53812 -0.53285 -0.52064 -0.49948 -0.49866 -0.48271 -0.47447 -0.44317 -0.43549 -0.42368 -0.42180 -0.41666 -0.41161 -0.40934 -0.40052 -0.39949 -0.38742 -0.38363 -0.38173 -0.37727 -0.37574 -0.37519 -0.36894 -0.36596 -0.35094 -0.35041 -0.34568 -0.34122 -0.33740 -0.33104 -0.32435 -0.31727 -0.31214 -0.30952 -0.30628 -0.30240 -0.29782 -0.29595 -0.29235 -0.28630 -0.27877 -0.27510 -0.23920 -0.23064 -0.21965 -0.20831 -0.19843 -0.19292 -0.17829 -0.16303 -0.06487 -0.04252 -0.04131 -0.00884 0.01667 0.02584 0.04626 0.05088 0.07693 0.08633 0.09062 0.09289 0.09834 0.10313 0.10393 0.10811 0.11317 0.11841 0.12172 0.12534 0.12996 0.13133 0.13497 0.13515 0.14198 0.14813 0.15270 0.15322 0.15430 0.15601 0.16207 0.16517 0.16784 0.17116 0.17602 0.17758 0.18315 0.18582 0.18809 0.19712 0.19943 0.20061 0.20465 0.20762 0.20963 0.21359 0.22380 0.22596 0.22968 0.23453 0.23988 0.24193 0.24512 0.25195 0.25373 0.25510 0.26529 0.27192 0.27675 0.27863 0.28408 0.28490 0.28748 0.29284 0.29773 0.31247 0.31747 0.32421 0.32925 0.33239 0.33991 0.34194 0.34285 0.34594 0.34849 0.35067 0.35401 0.35987 0.36370 0.36655 0.37173 0.37528 0.37868 0.38199 0.38401 0.38648 0.39097 0.39374 0.40127 0.40263 0.40442 0.41080 0.41645 0.41932 0.42379 0.42751 0.43036 0.43252 0.43784 0.44082 0.44404 0.44741 0.45596 0.47025 0.47390 0.47627 0.48815 0.49295 0.50100 0.50748 0.51289 0.51796 0.52826 0.53997 0.54370 0.55313 0.55541 0.57301 0.57989 0.59196 0.59699 0.60292 0.60772 0.62323 0.62764 0.63198 0.63785 0.64829 0.65604 0.67196 0.69291 0.69733 0.71172 0.72634 0.74930 0.76047 0.77052 0.78997 0.80294 0.81002 0.81953 0.82983 0.83508 0.84409 0.86567 0.87682 0.88529 0.89568 0.91063 0.91909 0.92619 0.93955 0.94033 0.95043 0.96003 0.96856 0.97338 0.98208 0.98795 0.99842 1.00382 1.02165 1.02431 1.04058 1.05033 1.05568 1.05967 1.06637 1.08218 1.09123 1.09404 1.10275 1.11868 1.12699 1.13820 1.15093 1.16275 1.17723 1.18459 1.19816 1.20618 1.21702 1.24025 1.25005 1.26432 1.27487 1.27798 1.29131 1.30052 1.30841 1.35479 1.38671 1.41930 1.45519 1.46164 1.46543 1.48304 1.52447 1.60368 1.73357 22.29756 22.32450 22.48851 22.50700 22.51503 22.57110 22.57628 22.57952 22.58156 22.59000 22.59565 22.62502 22.64064 22.65399 22.66767 22.67119 22.68493 22.68608 22.69480 22.71078 22.74856 22.78432 22.79803 31.49803 31.52103 31.55986 41.58514 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 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289877 -0.059811 -0.415501 -0.407287 -0.053541 -0.470635 -0.422884 -0.370641 -0.389776 -0.346808 -0.571477 0.410595 0.158260 0.108363 -0.448496 0.224858 0.266677 -0.411091 -0.353013 -0.259939 -0.359723 -0.348084 -0.218403 -0.355515 -0.432982 0.451640 -0.806279 0.268132 0.218120 0.209611 0.241194 0.208381 0.152733 0.219553 0.218018 0.181467 0.195266 0.221205 0.209926 0.224188 0.298877 0.269953 0.303594 0.228014 0.225950 0.218287 0.273441 0.209622 0.220526 0.232159 0.231038 0.224746 0.232578 0.234792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.289877 -0.059811 -0.116624 -0.103693 0.214591 -0.042904 0.026690 0.001645 0.009709 0.069663 -0.137363 0.410595 0.158260 0.108363 -0.178542 0.224858 0.266677 -0.183077 -0.127062 -0.041653 -0.086282 -0.138462 0.002124 -0.123356 -0.201944 0.451640 -0.114164 0.00000 1.30811652e+00 9.98690342e-01 -3.66564946e-02 3.19500466e+02 -1.71563312e+01 3.12538823e+02 9.22323455e-01 2.19222591e+01 1.86756063e+02 -3.7769 -1.0351 -0.0007 0.0006 0.0008 7.1648 11.6389 13.0690 15.1006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5029 12.9526 14.1382 23.2792 30.3217 41.1828 55.7181 61.9825 79.8302 102.5942 111.5354 150.9368 165.3523 193.2640 217.6708 219.6663 239.6031 247.4793 268.0687 292.3697 319.4800 339.3101 341.2265 380.9463 396.4430 405.0013 412.7975 422.8714 453.7065 456.2551 477.1004 491.9329 501.2427 517.9888 525.3958 539.9935 576.0239 584.6970 593.5577 633.2381 635.4735 662.7171 693.8161 723.5043 742.0119 746.2588 746.7699 757.5372 770.0591 781.5729 784.4891 801.0285 808.9649 824.6795 829.0190 847.6040 861.0186 867.2777 881.5168 906.7339 928.2298 950.2331 959.0571 967.6169 986.3136 988.0406 994.8153 1004.6924 1009.8839 1013.2197 1015.8097 1036.8164 1047.5832 1055.5555 1068.3170 1089.6411 1095.7247 1102.7516 1120.2304 1125.7242 1132.2722 1135.6443 1150.9001 1164.9691 1175.1478 1184.0782 1194.7777 1223.2753 1225.7364 1237.6064 1247.2653 1255.9313 1261.1217 1284.7775 1287.3641 1293.1948 1305.0406 1307.6157 1310.2690 1335.3131 1337.2011 1347.7047 1350.4809 1364.5955 1366.2377 1370.0086 1390.5104 1394.3097 1397.7623 1405.4831 1420.6648 1444.2799 1456.0146 1458.6769 1460.2900 1462.4892 1469.6598 1471.1031 1473.4223 1475.6619 1482.2770 1484.6988 1509.0303 1561.0905 1563.9110 1586.6816 1598.3041 1622.3537 1631.3645 2761.4098 2831.7569 2858.2171 2977.5589 2981.4649 2997.5380 3001.4751 3024.6893 3030.2858 3034.3244 3040.9847 3053.6389 3055.8921 3063.3571 3073.7212 3085.7512 3111.1438 3120.5382 3123.5723 3128.0167 3138.0844 3142.3793 3160.5982 3161.0256 3219.3754 3549.6625 3613.6059 3.8497 2.3027 1.6850 3.4149 4.3040 4.5882 3.8670 3.8806 4.0808 3.6246 4.3183 3.7183 3.7434 3.2536 2.9961 3.5681 2.9166 4.0170 3.2932 3.7804 4.7040 2.5637 2.9512 2.1081 3.2743 2.8045 2.9673 2.8226 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