Gaussian 09 GINC-KIMIK2023 CBGUSER 000114406 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 278.2420999999998 0 1 AuxInfo=1/0/N:9,10,22,23,21,19,20,18,17,11,14,15,13,12,7,16,4,8,6,5,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:52NCCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s2;s3;s3;s7;s5;s6;s8;s8;s1s11;s12;s13s17;s14;s15;s19s20;s1;s1;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9084.inp" -scrdir="/scratch/" chk=000114406.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 000114406 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 23 23 16 22 23 4 5 7 8 4 6 9 10 24 25 6 12 13 11 26 27 14 15 28 29 30 31 32 33 16 34 35 17 36 18 37 19 38 20 39 40 41 18 42 43 21 44 21 45 46 47 48 49 50 51 52 1.5018 1.4946 1.4934 1.563 1.5281 1.5472 1.5273 1.561 1.5221 1.5352 1.5334 1.1015 1.1047 1.4134 1.3896 1.3886 1.5326 1.106 1.1116 1.4067 1.4021 1.0952 1.0979 1.0935 1.0964 1.0952 1.0945 1.5389 1.1074 1.1085 1.4048 1.088 1.4047 1.0867 1.3958 1.0899 1.398 1.0926 1.1112 1.1124 1.3952 1.088 1.0879 1.3989 1.0885 1.3966 1.0884 1.087 1.1018 1.1017 1.0993 1.0994 1.1026 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 22 4 4 4 5 5 7 4 4 4 6 6 9 2 2 2 3 3 24 2 2 6 3 3 5 2 2 2 11 11 26 2 2 14 3 3 3 28 28 29 3 3 3 31 31 32 7 7 7 16 16 34 5 5 17 6 6 18 8 8 19 8 8 20 1 1 1 11 11 40 12 12 18 13 13 17 14 14 21 15 15 21 19 19 20 1 1 1 47 47 48 1 1 1 50 50 51 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 23 5 7 8 7 8 8 6 9 10 9 10 10 3 24 25 24 25 25 6 12 12 5 13 13 11 26 27 26 27 27 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 17 36 36 18 37 37 19 38 38 20 39 39 11 40 41 40 41 41 18 42 42 17 43 43 21 44 44 21 45 45 20 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.16 111.2135 109.9948 102.5662 110.3429 113.8339 110.6203 109.6048 109.6855 103.0139 111.1947 110.8874 109.675 111.493 110.3775 108.0684 112.2997 109.4722 111.4753 109.9764 105.525 111.519 128.3065 120.1721 111.3608 127.8445 120.7946 113.0551 109.9261 109.4668 109.6786 109.3343 105.0707 119.4696 122.1682 118.3522 111.3208 111.0284 111.6777 107.0598 107.6284 107.9183 111.3505 111.4608 111.4196 107.1663 107.7881 107.4384 111.8757 110.0736 109.9331 110.0277 108.9319 105.8131 119.0755 120.926 119.9981 118.8702 120.8205 120.3091 120.8157 119.9038 119.2797 120.8978 119.8396 119.2626 110.8658 112.8145 108.0676 109.3686 109.1461 106.4199 120.6115 119.4417 119.9468 120.4691 119.5495 119.9812 120.2729 119.8176 119.9095 120.2546 119.7314 120.014 119.4049 120.2441 120.351 108.9452 108.9255 115.0788 106.8463 108.2306 108.5072 114.9889 108.9212 108.8457 108.3081 108.403 107.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 22 22 22 23 23 23 16 16 16 23 23 23 16 16 16 22 22 22 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 7 7 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 2 2 12 12 2 2 6 6 3 3 5 5 2 2 2 26 26 26 27 27 27 2 2 15 15 2 2 14 14 7 7 7 34 34 34 35 35 35 5 5 36 36 6 6 37 37 8 8 38 38 8 8 39 39 12 12 42 42 14 14 44 44 15 15 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 11 40 41 11 40 41 47 48 49 47 48 49 50 51 52 50 51 52 3 24 25 3 24 25 3 24 25 6 12 6 12 6 12 11 26 27 11 26 27 11 26 27 14 15 14 15 14 15 2 24 25 2 24 25 2 24 25 5 13 5 13 5 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 13 3 13 17 36 17 36 18 37 18 37 16 34 35 16 34 35 16 34 35 19 38 19 38 20 39 20 39 1 40 41 1 40 41 1 40 41 18 42 18 42 17 43 17 43 21 44 21 44 21 45 21 45 13 43 13 43 20 46 20 46 19 46 19 46 -165.4808 71.4678 -45.9065 72.2953 -50.7561 -168.1303 178.15 61.9435 -60.1262 -58.9092 -175.1157 62.8146 62.7499 -58.9945 -175.4397 -59.5697 178.686 62.2408 18.1167 141.485 -101.6523 135.9864 -100.6453 16.2175 -100.1962 23.1721 140.0348 -11.6947 167.7297 -129.3677 50.0567 109.5623 -71.0134 68.0775 -168.9957 -54.0682 -179.1276 -56.2008 58.7267 -58.1054 64.8214 179.7489 173.8257 -7.3423 59.6312 -121.5368 -62.0019 116.8301 -17.8642 -141.7307 101.5867 99.5392 -24.3272 -141.0098 -137.2506 98.8829 -17.7997 10.7807 -169.0973 -107.6904 72.4315 129.7466 -50.1315 -175.4206 -56.2483 64.2496 -62.1452 57.027 177.525 61.0777 -179.7501 -59.2522 61.4108 -178.9739 -58.9664 -52.7505 66.8648 -173.1277 -174.9094 -55.2942 64.7134 0.6196 -179.4925 -178.8579 1.03 179.9001 0.119 -0.7194 179.4996 179.2368 -0.5961 -0.631 179.5361 -176.3527 -53.6938 62.4825 60.5832 -176.7579 -60.5816 -54.1329 68.526 -175.2977 179.3738 -0.9416 0.4973 -179.8181 -179.3315 0.6657 -0.487 179.5102 66.3444 -168.6361 -52.5817 -56.3406 68.6789 -175.2666 -171.9134 -46.8938 69.1606 0.0403 -179.9412 179.8235 -0.1581 -0.0533 -179.9242 179.7804 -0.0905 -0.2246 179.6972 -179.9112 0.0107 0.2042 -179.7702 -179.793 0.2326 0.3517 -179.778 -179.6668 0.2035 -0.0695 179.8825 -179.9913 -0.0393 0.0801 -179.8719 -179.9456 0.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 312 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 17284 LenP2D= 54047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.46D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00280 0.00287 0.00307 0.00324 0.00412 0.00433 0.00443 0.00560 0.00599 0.00917 0.01210 0.01488 0.01582 0.01941 0.02046 0.02064 0.02080 0.02094 0.02100 0.02110 0.02116 0.02122 0.02123 0.02124 0.02138 0.02151 0.02179 0.02257 0.03228 0.03501 0.03568 0.04039 0.04274 0.04331 0.04741 0.04819 0.05012 0.05348 0.05422 0.05438 0.05545 0.05576 0.06020 0.06158 0.06822 0.06891 0.07159 0.07271 0.07513 0.07640 0.08235 0.08363 0.08858 0.09076 0.09462 0.11473 0.12158 0.12690 0.12950 0.13174 0.15466 0.15697 0.15911 0.15962 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16021 0.16030 0.16055 0.16102 0.16126 0.16304 0.17625 0.17838 0.19419 0.19896 0.21662 0.21983 0.21993 0.22008 0.22579 0.22798 0.23803 0.24503 0.24869 0.25507 0.25937 0.27714 0.28214 0.28369 0.28912 0.29077 0.29270 0.29697 0.30294 0.31789 0.32318 0.32399 0.32536 0.32660 0.32801 0.32870 0.33011 0.33059 0.33233 0.33351 0.33483 0.33516 0.33550 0.33643 0.33760 0.33971 0.34047 0.34099 0.34216 0.34266 0.34339 0.34421 0.34451 0.34990 0.34996 0.35009 0.35052 0.35091 0.35168 0.35184 0.35273 0.37159 0.39576 0.41616 0.41897 0.42290 0.44230 0.44748 0.45367 0.45876 0.46118 0.46492 0.46783 0.48679 RFO step: Lambda=-6.41887438D-08. 1 2 0.00094476 0.00000040 0.00000025 0.00000002 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 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 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 2.80458 2.79076 2.78915 2.97471 2.91283 2.96455 2.93732 2.96352 2.89661 2.94257 2.92488 2.08417 2.09481 2.67901 2.66683 2.66379 2.91563 2.09705 2.09180 2.68314 2.68847 2.09014 2.08518 2.09150 2.08892 2.09067 2.09099 2.92024 2.09362 2.09096 2.67580 2.07190 2.67616 2.07255 2.67134 2.06749 2.66812 2.06989 2.12229 2.09403 2.67484 2.07120 2.07145 2.66921 2.07176 2.67120 2.07173 2.07077 2.08819 2.08753 2.11847 2.11887 2.08571 2.08756 1.95272 1.97600 1.94836 1.75207 1.95056 1.96404 1.91839 1.95945 1.91476 1.76292 1.95087 1.94219 1.92403 1.97134 1.90953 1.87769 1.98476 1.88515 1.94439 1.88977 1.87932 1.94427 2.24284 2.09588 1.94160 2.23750 2.10408 2.03349 1.89674 1.88977 1.89029 1.88777 1.85830 2.12517 2.10849 2.04867 1.92884 1.94608 1.92728 1.88617 1.88540 1.88826 1.94038 1.94430 1.92759 1.88513 1.88868 1.87543 1.95778 1.92504 1.92712 1.91781 1.87676 1.85602 2.08557 2.10713 2.09032 2.08341 2.10607 2.09358 2.11870 2.08628 2.07798 2.12016 2.09279 2.07019 1.98915 1.93942 1.87133 1.90011 1.89548 1.86358 2.09967 2.09212 2.09139 2.09752 2.09447 2.09113 2.10198 2.08631 2.09487 2.10028 2.08753 2.09538 2.07657 2.10349 2.10311 1.91501 1.91479 1.98007 1.88570 1.88209 1.88358 1.97348 1.92917 1.91037 1.88374 1.88573 1.87847 -2.89847 1.23018 -0.80027 1.16469 -0.98984 -3.02029 3.06313 0.99404 -1.11388 -0.98524 -3.05432 1.12095 1.05694 -1.05705 -3.12313 -1.16537 3.00383 0.93775 0.48574 2.64780 -1.55065 2.51887 -1.60225 0.48248 -1.60074 0.56133 2.64606 -0.30420 2.81622 -2.36118 0.75924 1.78560 -1.37717 1.06131 -3.08171 -1.06992 2.99083 -1.15220 0.85959 -1.12971 1.01044 3.02224 2.39268 -0.79448 0.43124 -2.75592 -1.70723 1.38880 -0.48519 -2.67159 1.54817 1.56046 -0.62594 -2.68936 -2.58196 1.51483 -0.54859 0.29659 -2.84351 -1.76865 1.37444 2.37245 -0.76765 -3.05168 -0.95340 1.14645 -1.10569 0.99258 3.09243 1.07223 -3.11268 -1.01283 1.03754 3.14113 -1.05930 -0.93111 1.17248 -3.02795 -3.08126 -0.97767 1.10509 0.00620 -3.13676 -3.11624 0.02398 -3.13439 -0.01256 -0.01559 3.10625 3.12582 0.00085 -0.01416 -3.13912 -3.03641 -0.89247 1.15381 1.10326 -3.03598 -0.98970 -0.90413 1.23981 -2.99710 3.09892 -0.06531 0.00140 3.12035 -3.10064 0.05017 -0.00268 -3.13505 1.04005 -3.06743 -1.04453 -1.10797 1.06773 3.09064 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0.00005 -0.00004 0.00037 0.00027 0.00021 0.00020 0.00010 0.00004 -0.00009 -0.00002 -0.00004 0.00003 0.00010 0.00009 0.00021 0.00013 0.00020 0.00010 0.00002 0.00009 -0.00053 -0.00052 -0.00065 -0.00068 -0.00066 -0.00079 -0.00076 -0.00074 -0.00087 0.00057 0.00020 0.00056 0.00020 0.00063 0.00026 0.00095 0.00105 0.00090 0.00093 0.00102 0.00087 0.00102 0.00111 0.00096 0.00026 0.00035 0.00013 0.00022 0.00024 0.00033 0.00034 0.00037 0.00042 0.00018 0.00022 0.00027 0.00018 0.00021 0.00026 0.00000 -0.00008 0.00005 -0.00003 0.00012 0.00004 -0.00041 -0.00044 -0.00042 -0.00044 -0.00047 -0.00045 -0.00043 -0.00047 -0.00044 -0.00033 -0.00034 -0.00032 -0.00048 -0.00049 -0.00047 -0.00033 -0.00035 -0.00033 -0.00036 -0.00029 -0.00003 0.00004 0.00036 0.00017 -0.00003 -0.00023 0.00011 0.00014 0.00002 0.00005 0.00036 0.00022 0.00033 0.00020 0.00006 0.00017 0.00031 0.00018 0.00028 -0.00023 -0.00025 -0.00032 -0.00034 0.00018 0.00031 0.00027 0.00039 -0.00030 -0.00018 -0.00013 -0.00017 -0.00005 -0.00001 -0.00027 -0.00015 -0.00010 -0.00004 -0.00003 0.00015 0.00017 -0.00010 0.00004 -0.00013 0.00001 0.00015 0.00012 0.00017 0.00014 -0.00004 -0.00001 -0.00017 -0.00014 0.00011 -0.00003 0.00009 -0.00005 0.00009 0.00002 0.00011 0.00005 -0.00014 -0.00008 -0.00017 -0.00010 2.80456 2.79083 2.78917 2.97478 2.91289 2.96473 2.93719 2.96339 2.89668 2.94259 2.92484 2.08423 2.09479 2.67907 2.66688 2.66381 2.91567 2.09707 2.09181 2.68321 2.68848 2.09018 2.08522 2.09153 2.08896 2.09070 2.09101 2.92024 2.09363 2.09096 2.67581 2.07192 2.67618 2.07256 2.67137 2.06749 2.66814 2.06992 2.12230 2.09401 2.67487 2.07122 2.07147 2.66926 2.07177 2.67124 2.07175 2.07079 2.08822 2.08757 2.11844 2.11883 2.08572 2.08757 1.95272 1.97603 1.94847 1.75210 1.95060 1.96400 1.91824 1.95964 1.91469 1.76298 1.95086 1.94223 1.92387 1.97143 1.90952 1.87785 1.98466 1.88515 1.94437 1.88980 1.87927 1.94434 2.24279 2.09586 1.94158 2.23752 2.10409 2.03363 1.89681 1.88962 1.89024 1.88783 1.85820 2.12515 2.10854 2.04865 1.92877 1.94617 1.92738 1.88613 1.88538 1.88817 1.94043 1.94436 1.92760 1.88506 1.88864 1.87541 1.95779 1.92498 1.92714 1.91773 1.87677 1.85613 2.08557 2.10707 2.09037 2.08340 2.10604 2.09362 2.11872 2.08628 2.07796 2.12017 2.09279 2.07019 1.98913 1.93950 1.87125 1.90015 1.89540 1.86364 2.09967 2.09216 2.09134 2.09753 2.09450 2.09109 2.10197 2.08629 2.09490 2.10029 2.08751 2.09538 2.07656 2.10352 2.10309 1.91504 1.91482 1.98005 1.88561 1.88213 1.88358 1.97345 1.92919 1.91030 1.88381 1.88577 1.87844 -2.89810 1.23045 -0.80007 1.16490 -0.98974 -3.02025 3.06304 0.99403 -1.11391 -0.98520 -3.05421 1.12103 1.05715 -1.05692 -3.12292 -1.16527 3.00385 0.93784 0.48520 2.64729 -1.55129 2.51819 -1.60291 0.48169 -1.60149 0.56059 2.64519 -0.30363 2.81642 -2.36061 0.75944 1.78623 -1.37691 1.06227 -3.08067 -1.06903 2.99175 -1.15118 0.86046 -1.12870 1.01156 3.02320 2.39294 -0.79413 0.43137 -2.75570 -1.70698 1.38913 -0.48486 -2.67122 1.54860 1.56064 -0.62572 -2.68909 -2.58178 1.51504 -0.54832 0.29659 -2.84359 -1.76860 1.37442 2.37257 -0.76761 -3.05209 -0.95385 1.14603 -1.10614 0.99211 3.09198 1.07179 -3.11315 -1.01327 1.03721 3.14079 -1.05962 -0.93159 1.17199 -3.02842 -3.08159 -0.97802 1.10476 0.00584 -3.13705 -3.11627 0.02403 -3.13403 -0.01239 -0.01562 3.10602 3.12592 0.00099 -0.01413 -3.13906 -3.03605 -0.89225 1.15414 1.10346 -3.03592 -0.98954 -0.90382 1.23998 -2.99682 3.09868 -0.06557 0.00108 3.12001 -3.10046 0.05048 -0.00241 -3.13466 1.03976 -3.06761 -1.04466 -1.10814 1.06768 3.09062 -3.12133 -0.94551 1.07744 -0.00230 3.13370 -3.12413 0.01187 -0.00387 -3.13291 3.12118 -0.00786 -0.00034 3.13346 -3.11938 0.01442 0.00301 -3.13735 3.13538 -0.00498 0.01212 3.14118 -3.12389 0.00517 0.00086 3.13651 -3.13290 0.00275 -0.00217 -3.13782 3.13818 0.00253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.004161 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.135041e-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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 23 23 16 22 23 4 5 7 8 4 6 9 10 24 25 6 12 13 11 26 27 14 15 28 29 30 31 32 33 16 34 35 17 36 18 37 19 38 20 39 40 41 18 42 43 21 44 21 45 46 47 48 49 50 51 52 1.4841 1.4768 1.476 1.5742 1.5414 1.5688 1.5544 1.5682 1.5328 1.5571 1.5478 1.1029 1.1085 1.4177 1.4112 1.4096 1.5429 1.1097 1.1069 1.4199 1.4227 1.1061 1.1034 1.1068 1.1054 1.1063 1.1065 1.5453 1.1079 1.1065 1.416 1.0964 1.4162 1.0967 1.4136 1.0941 1.4119 1.0953 1.1231 1.1081 1.4155 1.096 1.0962 1.4125 1.0963 1.4135 1.0963 1.0958 1.105 1.1047 1.121 1.1213 1.1037 1.1047 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 22 4 4 4 5 5 7 4 4 4 6 6 9 2 2 2 3 3 24 2 2 6 3 3 5 2 2 2 11 11 26 2 2 14 3 3 3 28 28 29 3 3 3 31 31 32 7 7 7 16 16 34 5 5 17 6 6 18 8 8 19 8 8 20 1 1 1 11 11 40 12 12 18 13 13 17 14 14 21 15 15 21 19 19 20 1 1 1 47 47 48 1 1 1 50 50 51 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 23 5 7 8 7 8 8 6 9 10 9 10 10 3 24 25 24 25 25 6 12 12 5 13 13 11 26 27 26 27 27 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 17 36 36 18 37 37 19 38 38 20 39 39 11 40 41 40 41 41 18 42 42 17 43 43 21 44 44 21 45 45 20 46 46 47 48 49 48 49 49 50 51 52 51 52 52 111.8826 113.2167 111.6326 100.3864 111.7587 112.5312 109.9158 112.2679 109.7075 101.0079 111.7769 111.2794 110.2387 112.9493 109.4082 107.5839 113.7184 108.0114 111.4056 108.2757 107.6771 111.3984 128.5056 120.0852 111.2455 128.1996 120.5549 116.5107 108.675 108.2756 108.3056 108.1615 106.4728 121.7635 120.8075 117.38 110.5145 111.5019 110.425 108.0698 108.0253 108.1892 111.1758 111.4 110.443 108.0101 108.2132 107.4542 112.1725 110.2965 110.4161 109.8822 107.5305 106.3422 119.4941 120.7296 119.7666 119.3707 120.6689 119.9535 121.3927 119.5353 119.0595 121.4765 119.9082 118.6133 113.97 111.1208 107.2191 108.8683 108.6031 106.7755 120.3022 119.8694 119.8276 120.1791 120.0041 119.813 120.4346 119.5368 120.0271 120.337 119.6068 120.0562 118.9789 120.5211 120.4991 109.722 109.7092 113.4496 108.0426 107.8361 107.9209 113.072 110.533 109.4559 107.9303 108.0442 107.6285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 22 22 22 23 23 23 16 16 16 23 23 23 16 16 16 22 22 22 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 7 7 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 2 2 12 12 2 2 6 6 3 3 5 5 2 2 2 26 26 26 27 27 27 2 2 15 15 2 2 14 14 7 7 7 34 34 34 35 35 35 5 5 36 36 6 6 37 37 8 8 38 38 8 8 39 39 12 12 42 42 14 14 44 44 15 15 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 11 40 41 11 40 41 47 48 49 47 48 49 50 51 52 50 51 52 3 24 25 3 24 25 3 24 25 6 12 6 12 6 12 11 26 27 11 26 27 11 26 27 14 15 14 15 14 15 2 24 25 2 24 25 2 24 25 5 13 5 13 5 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 13 3 13 17 36 17 36 18 37 18 37 16 34 35 16 34 35 16 34 35 19 38 19 38 20 39 20 39 1 40 41 1 40 41 1 40 41 18 42 18 42 17 43 17 43 21 44 21 44 21 45 21 45 13 43 13 43 20 46 20 46 19 46 19 -166.0703 70.484 -45.8524 66.732 -56.7137 -173.0501 175.5042 56.9545 -63.8204 -56.4498 -174.9996 64.2255 60.558 -60.5643 -178.9419 -66.7709 172.1069 53.7292 27.8308 151.708 -88.8456 144.3205 -91.8023 27.644 -91.7154 32.1618 151.6082 -17.4293 161.3573 -135.2854 43.5012 102.3076 -78.9058 60.8087 -176.5692 -61.302 171.3617 -66.0163 49.2509 -64.7278 57.8942 173.1615 137.0905 -45.5202 24.7081 -157.9026 -97.8168 79.5725 -27.7995 -153.0711 88.7039 89.4078 -35.8637 -154.0888 -147.9352 86.7932 -31.4318 16.9932 -162.921 -101.336 78.7498 135.9313 -43.9829 -174.8481 -54.6259 65.6867 -63.3516 56.8706 177.1832 61.4341 -178.3437 -58.0311 59.4467 179.9735 -60.6933 -53.3488 67.1781 -173.4887 -176.5431 -56.0162 63.3169 0.3551 -179.7232 -178.5475 1.3742 -179.5874 -0.7194 -0.8931 177.975 179.0961 0.0489 -0.8111 -179.8583 -173.9736 -51.1348 66.1085 63.2121 -173.9491 -56.7058 -51.8031 71.0357 -171.721 177.5548 -3.7422 0.08 178.7829 -177.6536 2.8744 -0.1533 -179.6253 59.5907 -175.7508 -59.847 -63.4819 61.1766 177.0804 -178.8238 -54.1653 61.7385 -0.1293 179.5494 -179.0084 0.6703 -0.2163 -179.5049 178.8378 -0.4508 -0.0279 179.527 -178.7368 0.818 0.1749 -179.7558 179.6536 -0.2772 0.6879 179.9779 -178.991 0.299 0.0443 179.7072 -179.5084 0.1545 -0.1164 -179.7794 179.814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.2420999999998 AuxInfo=1/0/N:9,10,22,23,21,19,20,18,17,11,14,15,13,12,7,16,4,8,6,5,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:52NCCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s2;s3;s3;s7;s5;s6;s8;s8;s1s11;s12;s13s17;s14;s15;s19s20;s1;s1;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2812324 0.1999490 0.1602496 -9.90268 -9.90223 -9.89645 -9.89638 -9.89501 -9.89365 -9.89240 -9.89221 -9.89210 -9.89200 -9.89134 -9.89097 -9.89023 -9.88083 -9.88030 -9.87845 -9.87326 -9.87137 -0.82370 -0.80055 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 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 1 -1.4054 0.3349 0.5151 1.5338 -134.0947 -138.2145 -129.7057 -1.5679 0.3111 -1.2480 -0.0897 -4.2095 4.2993 -1.5679 0.3111 -1.2480 -8.7810 41.9142 -42.5025 27.7923 -35.5409 -5.9324 15.5400 8.7363 -5.5794 4.0122 -5291.0270 -3295.7887 -1787.7457 -123.3821 -7.0769 -12.3118 94.9650 -37.2455 131.4802 -1448.8206 -1205.1088 -848.0237 51.5996 -19.3481 -32.6319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2420999999998 AuxInfo=1/0/N:9,10,22,23,21,19,20,18,17,11,14,15,13,12,7,16,4,8,6,5,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:52NCCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s2;s3;s3;s7;s5;s6;s8;s8;s1s11;s12;s13s17;s14;s15;s19s20;s1;s1;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2750564 0.1995486 0.1560476 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= 277 277 278 278 279 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 17250 LenP2D= 53823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.97D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 279 280 280 280 280 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -908.751508462080 -908.912743976732 -0.161235514652 -909.191919631650 -0.279175654917 -909.188354549155 0.003565082495 -909.199047556303 -0.010693007148 -909.199818026322 -0.000770470019 -909.199846915593 -0.000028889271 -909.199853763629 -0.000006848037 -909.199990775408 -0.000137011779 -909.199991227180 -0.000000451771 -909.199991162606 0.000000064574 -909.199991457937 -0.000000295331 -909.199991471403 -0.000000013466 -909.199991471751 -0.000000000348 -909.199991471842 -0.000000000092 -909.199991471861 -0.000000000019 -909.199991472 16 9.050964567358e+02 -6.031911783879e+03 2.256800681785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.52925796e-01 1.31773764e-01 2.02641306e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016466865 0.008785539 -0.000407921 -0.000575622 -0.006376042 0.001950734 -0.002659975 -0.001394114 0.000589791 -0.002468682 -0.000257126 0.000734974 -0.001521433 -0.001894305 0.012835529 -0.012568530 0.007200707 0.003680642 -0.003566407 -0.006534446 -0.001704877 -0.001201785 -0.004208416 0.002296689 0.004931438 0.004759696 -0.001205572 0.000548369 -0.003423100 0.000829874 -0.002432815 0.004595278 -0.002599259 -0.000431234 0.000609862 -0.008797541 0.006332688 -0.003984569 0.000682075 -0.000950266 -0.002225002 -0.005135651 -0.000066444 -0.000926063 0.007481803 0.006172636 -0.006373956 -0.000265285 -0.002641335 0.002147146 -0.011278720 0.009656906 -0.006789294 0.001776596 0.000123282 0.002589819 -0.009178186 0.000928073 0.006080460 0.007476960 0.001908048 0.009794185 -0.001049333 0.015384777 -0.008614074 0.000040758 0.014917158 -0.007988633 -0.005714829 -0.000242149 -0.003881680 0.001803288 0.000588650 -0.002711889 -0.002234350 -0.000852512 0.002814690 -0.001714306 0.000577205 0.003211996 0.000982794 0.006221358 -0.003829476 0.000487800 0.000209107 0.003616652 -0.002200975 -0.003426647 0.001217271 0.008111075 -0.004043304 -0.003045094 -0.003195818 0.006808170 -0.002900776 0.001520831 -0.002823075 0.002490264 0.006973223 -0.000005248 0.000582982 -0.000613590 -0.000370645 -0.000529519 -0.000454202 -0.002410572 -0.000756990 -0.004575904 0.004001229 -0.003510804 0.004146525 -0.000504530 0.000370177 -0.002017282 0.000751536 0.003820369 -0.000166920 -0.005593128 0.000830260 0.002742249 0.000417676 -0.001567216 0.002772054 0.001314515 -0.001079902 -0.005373581 0.004176954 -0.003224014 -0.002345981 0.000267148 0.001941957 -0.004930022 0.000599330 0.003351741 0.004221095 0.001102007 0.005933548 -0.000762010 -0.001167039 -0.002045271 0.001519609 0.000283892 0.001263671 -0.002263917 -0.008134753 0.007404731 0.002599312 -0.009280220 0.006966277 0.000171742 -0.000684073 -0.000048251 0.001450243 -0.001132862 -0.002259255 0.000307766 0.016466865 0.004689016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -909.211943864546 -909.211963335107 -0.000019470561 -909.211963254985 0.000000080122 -909.211963406724 -0.000000151739 -909.211963425688 -0.000000018963 -909.211963429054 -0.000000003366 -909.211963429115 -0.000000000061 -909.211963429167 -0.000000000052 -909.211963429 8 9.042361558806e+02 -5.998578324298e+03 2.240638153296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 -13.983722 -9.915143 -9.912651 -9.910004 -9.908326 -9.905798 -9.905780 -9.900342 -9.899302 -9.898983 -9.898497 -9.898141 -9.897920 -9.896771 -9.896744 -9.896223 -9.896133 -9.893468 -9.885790 -9.884619 -9.881653 -9.878541 -9.873543 -0.829592 -0.794452 -0.767443 -0.738246 -0.717346 -0.685883 -0.668027 -0.663456 -0.655480 -0.637913 -0.631355 -0.611494 -0.607380 -0.575207 -0.545399 -0.541246 -0.537094 -0.529280 -0.502818 -0.490218 -0.483741 -0.456462 -0.429294 -0.424839 -0.415471 -0.407717 -0.404352 -0.399061 -0.395802 -0.393245 -0.387077 -0.379354 -0.374925 -0.367431 -0.364966 -0.357284 -0.355327 -0.343571 -0.339117 -0.337490 -0.329257 -0.323149 -0.319436 -0.315905 -0.312278 -0.310671 -0.308418 -0.304113 -0.296779 -0.289405 -0.283206 -0.278813 -0.273305 -0.267114 -0.266322 -0.263335 -0.218943 -0.215250 -0.210441 -0.204154 -0.155102 -0.037020 -0.030128 -0.026769 -0.024597 0.073628 0.080525 0.086042 0.094521 0.097228 0.097347 0.100443 0.106078 0.108759 0.116895 0.119249 0.121328 0.123752 0.130384 0.135542 0.138589 0.139386 0.142758 0.147105 0.150690 0.155200 0.156949 0.160458 0.164747 0.169327 0.171396 0.177450 0.181174 0.182276 0.188743 0.194179 0.194804 0.199827 0.201559 0.205340 0.209315 0.210262 0.219418 0.223176 0.227316 0.230174 0.235967 0.239965 0.244543 0.249357 0.253475 0.254481 0.262473 0.266337 0.273057 0.279431 0.283497 0.288045 0.292044 0.293924 0.297783 0.307751 0.316977 0.322112 0.330609 0.334199 0.339475 0.343385 0.351121 0.354354 0.356969 0.357827 0.366819 0.372715 0.375237 0.377729 0.379979 0.381007 0.389167 0.397960 0.400254 0.404416 0.408318 0.410254 0.415657 0.418041 0.424144 0.424753 0.436259 0.439721 0.443445 0.454831 0.456160 0.471049 0.476546 0.484056 0.488267 0.491375 0.499321 0.504031 0.517423 0.524879 0.531271 0.543231 0.546727 0.556770 0.574353 0.587109 0.602612 0.607642 0.620006 0.626688 0.630226 0.635775 0.647273 0.654738 0.665805 0.671581 0.677016 0.698569 0.703123 0.728496 0.737495 0.757175 0.769396 0.785024 0.804849 0.827821 0.837187 0.847742 0.868259 0.896154 0.906826 0.913050 0.920681 0.933872 0.940257 0.952555 0.955498 0.964150 0.974956 0.985331 1.002226 1.010617 1.020322 1.036578 1.040876 1.047722 1.062167 1.072199 1.082011 1.088825 1.093368 1.101961 1.109789 1.117085 1.142001 1.145580 1.150640 1.159741 1.164553 1.184913 1.188547 1.212070 1.236390 1.251531 1.261946 1.266626 1.278925 1.292753 1.306593 1.315695 1.345657 1.364044 1.372682 1.437914 1.454461 1.481738 1.498126 1.515762 1.538764 1.562821 22.330643 22.408436 22.521128 22.546664 22.566083 22.569932 22.591809 22.598973 22.600345 22.608731 22.639441 22.654928 22.667059 22.690222 22.701062 22.702149 22.721312 22.740519 22.760102 22.788938 22.801506 22.832393 31.527601 22.050259 15.957588 15.958634 15.958843 15.954908 15.957452 15.958112 15.955425 15.955451 15.956199 15.955713 15.952218 15.955939 15.951817 15.954176 15.954206 15.954743 15.953970 15.956039 15.956763 15.956692 15.956291 15.956230 1.742784 1.388039 1.482320 1.434244 1.401543 1.456851 1.591807 1.628885 1.572776 1.549927 1.420072 1.396962 1.358000 1.457614 1.430827 1.443124 1.463419 1.501063 1.395275 1.327467 1.268253 1.024486 1.144112 1.101200 1.107307 1.213192 1.211148 1.210976 1.104454 1.202969 1.258287 1.112642 1.126793 1.189793 1.125869 1.169001 1.121932 1.131359 1.063655 1.065175 1.201537 1.170163 1.154000 1.230952 1.181525 1.112529 1.102057 1.303574 1.291574 1.350940 1.282836 1.308623 1.344890 1.407796 1.381607 1.336185 1.142104 1.176616 1.243421 1.265433 1.656444 1.364974 1.410409 1.440930 1.458285 1.086472 1.132951 1.106180 1.225267 1.486610 1.257810 1.319005 1.356929 1.210343 1.243016 1.280771 1.159090 1.162709 1.137367 1.177060 1.051760 1.155721 1.169510 1.215100 1.146502 1.129240 1.185580 1.077504 1.191557 1.265211 1.309582 1.309629 1.119051 1.234679 1.269587 1.235216 1.273406 1.305579 1.167934 1.307119 1.429680 1.302087 1.168529 1.208815 1.456630 1.330865 1.310687 1.221145 1.324889 1.289814 1.309965 1.409135 1.387432 1.300509 1.287819 1.427066 1.465667 1.370594 1.281315 1.430185 1.531337 1.441479 1.464255 1.255757 1.595930 1.502060 1.458217 1.483654 1.903825 1.577087 2.056729 1.652815 1.725343 1.888712 1.988008 1.838579 1.873648 2.193802 2.028096 1.932450 1.933352 1.900979 1.733461 1.979940 1.999624 1.903147 2.039827 1.992119 1.881717 2.093793 1.907195 2.161831 2.235880 2.107254 1.947050 2.240603 2.184324 1.836968 2.012515 1.966330 1.746738 2.137540 1.982535 1.967657 1.977754 2.010809 1.844316 2.087764 2.097484 2.051383 2.349177 1.820697 2.649943 2.585202 2.872648 2.202574 2.165249 2.087745 2.060504 2.543499 2.291745 2.545450 2.432080 2.092270 2.247152 2.334780 2.395012 2.750441 2.458271 2.354613 2.426105 2.910822 2.853105 2.913967 2.926230 3.060565 2.941857 2.843285 2.973620 2.851608 2.883344 2.820533 2.820297 2.947932 2.957805 2.878659 2.692163 2.805694 2.905227 2.937512 2.635822 2.844272 2.727374 2.624581 2.904856 2.668300 2.734213 2.600900 2.602615 2.614944 2.641715 2.682846 2.590498 2.712672 2.591295 2.655913 2.740602 2.774775 3.068259 2.817554 2.759244 2.742580 2.782264 3.068543 2.894360 2.940604 3.331198 3.359818 3.527495 3.087841 3.105436 3.128590 57.408349 57.407256 57.393641 57.407692 57.408172 57.407470 57.406316 57.399198 57.403054 57.400355 57.395326 57.399815 57.399389 57.393382 57.395505 57.401776 57.390809 57.396910 57.390783 57.399174 57.382082 57.405863 80.073171 9.042361558806D+02 PT9342.500S Wed Oct 4 05:24:22 2017 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|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 1.15954 0.83078 0.84283 0.76133 1.08346 0.99208 0.89045 0.29415 0.19080 0.05093 1.17428 0.81369 0.71491 0.64389 0.87762 0.86626 0.86700 -0.03553 -0.08634 0.02238 1.17432 0.81385 0.72390 0.52511 0.85767 0.86517 0.87018 0.02335 -0.03344 -0.01260 1.17428 0.81401 0.71535 0.73480 0.88142 0.91123 0.87297 0.17754 0.23899 0.16201 1.17437 0.81361 0.75305 0.42476 0.85422 0.81267 0.93329 -0.01391 0.10069 -0.14064 1.17438 0.81367 0.75538 0.42545 0.87211 0.82373 0.90486 -0.01983 0.09644 -0.14517 1.17430 0.81407 0.72350 0.65716 0.84716 0.91824 0.89486 0.03511 0.22206 0.18302 1.17438 0.81376 0.75321 0.41545 0.76204 0.90317 0.92696 0.20814 -0.14586 -0.28282 1.17423 0.81420 0.72585 0.70435 0.90102 0.90922 0.91178 0.19749 0.21038 0.22377 1.17423 0.81421 0.72668 0.70332 0.92422 0.88649 0.91098 0.24297 0.16620 0.22649 1.17426 0.81411 0.72073 0.65011 0.85864 0.90807 0.90313 0.04073 0.19284 0.18132 1.17432 0.81394 0.75101 0.53198 0.87585 0.83112 0.93740 0.15544 0.19446 0.12759 1.17432 0.81396 0.74984 0.54385 0.87967 0.83338 0.93124 0.17774 0.21122 0.13577 1.17433 0.81396 0.75151 0.53096 0.77424 0.93006 0.93401 0.23134 0.06401 0.15079 1.17434 0.81396 0.75093 0.53722 0.77442 0.92322 0.93914 0.24249 0.04553 0.19335 1.17437 0.81414 0.72989 0.64522 0.89757 0.80005 0.91722 0.14089 0.07314 0.18164 1.17437 0.81409 0.75246 0.53121 0.86372 0.82071 0.94077 0.09004 0.15301 0.14346 1.17438 0.81411 0.75382 0.52557 0.87630 0.82659 0.92038 0.17481 0.20580 -0.01872 1.17438 0.81407 0.75336 0.52912 0.76122 0.92344 0.93987 0.24138 0.02590 0.11642 1.17438 0.81407 0.75330 0.52624 0.76181 0.92740 0.93522 0.24475 0.08025 0.05911 1.17438 0.81413 0.75394 0.53105 0.76917 0.93664 0.91947 0.24203 0.14042 -0.03109 1.17430 0.81430 0.73606 0.67729 0.85652 0.92249 0.89821 0.14994 0.20331 0.18777 1.17429 0.81431 0.73461 0.68599 0.93593 0.94341 0.80071 0.21374 0.23014 0.09771 0.52121 0.27286 0.51616 0.25358 0.51866 0.29116 0.50844 0.23506 0.51609 0.26563 0.51470 0.22848 0.51670 0.27088 0.51422 0.25711 0.51666 0.27161 0.51592 0.26524 0.51766 0.26430 0.51242 0.25805 0.52306 0.24904 0.52115 0.23252 0.52157 0.26916 0.52071 0.26301 0.51578 0.28827 0.51407 0.28341 0.52043 0.25339 0.52039 0.25343 0.52042 0.25236 0.52049 0.25220 0.52027 0.24941 0.51460 0.26392 0.51497 0.25675 0.51631 0.28765 0.51594 0.28633 0.51599 0.25644 0.51452 0.25977 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.096350 0.141840 0.192478 -0.682603 0.287884 0.298989 -0.469469 0.471566 -0.772273 -0.775788 -0.443944 -0.393116 -0.450989 -0.355220 -0.394608 -0.374139 -0.283842 -0.253029 -0.279169 -0.276527 -0.250133 -0.620192 -0.630840 0.205932 0.230262 0.190182 0.256499 0.218276 0.256822 0.212423 0.228668 0.211729 0.218841 0.218035 0.229534 0.227898 0.246327 0.209270 0.216278 0.195947 0.202528 0.226183 0.226183 0.227228 0.227301 0.230324 0.221475 0.228276 0.196045 0.197733 0.227572 0.225705 0.00000 -9.90580 -9.90578 -9.90034 -9.89930 -9.89898 -9.89850 -9.89814 -9.89792 -9.89677 -9.89674 -9.89622 -9.89613 -9.89347 -9.88579 -9.88462 -9.88165 -9.87854 -9.87354 -0.82959 -0.79445 -0.76744 -0.73825 -0.71735 -0.68588 -0.66803 -0.66346 -0.65548 -0.63791 -0.63135 -0.61149 -0.60738 -0.57521 -0.54540 -0.54125 -0.53709 -0.52928 -0.50282 -0.49022 -0.48374 -0.45646 -0.42929 -0.42484 -0.41547 -0.40772 -0.40435 -0.39906 -0.39580 -0.39325 -0.38708 -0.37935 -0.37492 -0.36743 -0.36497 -0.35728 -0.35533 -0.34357 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0.50403 0.51742 0.52488 0.53127 0.54323 0.54673 0.55677 0.57435 0.58711 0.60261 0.60764 0.62001 0.62669 0.63023 0.63578 0.64727 0.65474 0.66581 0.67158 0.67702 0.69857 0.70312 0.72850 0.73749 0.75717 0.76940 0.78502 0.80485 0.82782 0.83719 0.84774 0.86826 0.89615 0.90683 0.91305 0.92068 0.93387 0.94026 0.95255 0.95550 0.96415 0.97496 0.98533 1.00223 1.01062 1.02032 1.03658 1.04088 1.04772 1.06217 1.07220 1.08201 1.08883 1.09337 1.10196 1.10979 1.11709 1.14200 1.14558 1.15064 1.15974 1.16455 1.18491 1.18855 1.21207 1.23639 1.25153 1.26195 1.26663 1.27892 1.29275 1.30659 1.31569 1.34566 1.36404 1.37268 1.43791 1.45446 1.48174 1.49813 1.51576 1.53876 1.56282 22.33064 22.40844 22.52113 22.54666 22.56608 22.56993 22.59181 22.59897 22.60034 22.60873 22.63944 22.65493 22.66706 22.69022 22.70106 22.70215 22.72131 22.74052 22.76010 22.78894 22.80151 22.83239 31.52760 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 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 -13.98372 -9.91514 -9.91265 -9.91000 -9.90833 -9.90580 -9.90578 -9.90034 -9.89930 -9.89898 -9.89850 -9.89814 -9.89792 -9.89677 -9.89674 -9.89622 -9.89613 -9.89347 -9.88579 -9.88462 -9.88165 -9.87854 -9.87354 -0.82959 -0.79445 -0.76744 -0.73825 -0.71735 -0.68588 -0.66803 -0.66346 -0.65548 -0.63791 -0.63135 -0.61149 -0.60738 -0.57521 -0.54540 -0.54125 -0.53709 -0.52928 -0.50282 -0.49022 -0.48374 -0.45646 -0.42929 -0.42484 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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 H 1S 2S 25 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|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 1.15940 0.83095 0.83288 0.72878 1.09825 0.96774 0.94226 0.29114 0.14462 0.09203 1.17434 0.81369 0.71300 0.66355 0.87117 0.85269 0.85875 -0.02717 -0.08244 0.01220 1.17436 0.81385 0.72146 0.54727 0.85298 0.85917 0.86055 0.02782 -0.02228 0.00025 1.17432 0.81404 0.71784 0.72002 0.87228 0.90924 0.86794 0.15657 0.25365 0.15895 1.17439 0.81368 0.74874 0.46540 0.84569 0.81721 0.92351 0.00958 0.09122 -0.12766 1.17441 0.81369 0.75367 0.45148 0.85788 0.82539 0.90143 -0.03932 0.07290 -0.12445 1.17431 0.81407 0.72219 0.66767 0.83789 0.92440 0.88982 0.03677 0.21312 0.17419 1.17444 0.81381 0.75242 0.44030 0.80498 0.89331 0.86738 0.08640 -0.13082 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0.312936 -0.454444 0.396466 -0.731289 -0.757260 -0.450477 -0.427001 -0.443711 -0.399041 -0.387731 -0.372402 -0.263419 -0.246441 -0.244343 -0.269425 -0.246746 -0.606992 -0.625250 0.212915 0.216621 0.192888 0.246410 0.210235 0.252530 0.207443 0.221250 0.208483 0.214636 0.216305 0.237411 0.251397 0.237938 0.261953 0.230887 0.187791 0.204801 0.223373 0.222081 0.222432 0.222728 0.226042 0.219909 0.224792 0.185222 0.187278 0.230041 0.220639 0.00000 -4.81670247e-01 3.67470625e-02 2.44991913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2243 0.0934 0.6227 1.3767 -133.3648 -137.2208 -132.6886 -1.7454 -2.5335 -0.3121 1.0599 -2.7961 1.7361 -1.7454 -2.5335 -0.3121 6.2385 41.9849 -40.6339 26.2995 -28.2602 -12.6490 17.0373 0.8159 -4.8973 -5.3078 -5429.9807 -3484.9255 -1726.1543 -152.9766 15.5733 -82.5473 30.9118 -33.4395 60.7685 -1461.2938 -1199.3932 -892.4334 -3.6794 -72.2461 -61.0340 0 -909.2119634 9.389E-9 1.637E-5 0.7880466,-2.0788259,1.2907793,-1.2976774,-1.8835651,-0.2320168 C01 [X(C22H29N1)] -0.4816702 0.0367471 0.2449919 @ 0.000011894 -0.000005440 0.000005335 0.000038062 0.000032608 0.000004113 -0.000059186 -0.000020271 0.000042155 0.000070863 -0.000034590 -0.000016528 -0.000015866 0.000021353 -0.000008142 0.000046529 -0.000021520 -0.000006648 -0.000029742 0.000025237 -0.000002649 -0.000067003 -0.000035576 0.000033385 -0.000024349 -0.000016542 -0.000011380 0.000008184 0.000038862 -0.000023367 -0.000018476 0.000016553 -0.000020094 0.000011399 0.000010113 -0.000016221 -0.000000627 0.000003604 0.000003942 0.000020053 0.000004795 -0.000015951 0.000002714 -0.000002243 -0.000004586 -0.000016480 0.000000207 0.000017597 -0.000008904 -0.000000497 -0.000007685 0.000007738 0.000010313 -0.000006981 0.000002710 0.000000276 -0.000009221 -0.000007189 0.000004142 0.000010148 -0.000001260 0.000014406 0.000007774 -0.000026104 0.000010328 0.000002001 -0.000008291 0.000012066 0.000028433 -0.000002439 0.000016556 0.000012320 -0.000003670 0.000005865 0.000005650 -0.000009050 -0.000007869 -0.000008714 0.000012509 -0.000007288 -0.000005877 0.000009939 -0.000006566 -0.000000485 0.000007759 0.000015454 0.000004259 0.000002689 0.000013738 0.000006220 -0.000002190 -0.000016557 -0.000001262 0.000006000 -0.000013961 -0.000000818 0.000000444 -0.000005825 0.000004964 -0.000003558 -0.000013164 -0.000003283 -0.000003174 -0.000007570 -0.000006294 -0.000008912 0.000008760 0.000001372 0.000001889 0.000000475 0.000002565 0.000007264 -0.000000301 0.000007606 0.000005652 -0.000008744 0.000025179 -0.000004269 0.000001533 0.000003991 0.000007734 -0.000008276 0.000003657 0.000007222 0.000004271 -0.000006460 0.000005518 0.000003117 -0.000011542 -0.000002617 0.000005783 0.000002230 -0.000005670 -0.000000893 0.000013298 -0.000007795 0.000009854 0.000009434 0.000004003 -0.000010748 -0.000013575 0.000001591 -0.000004877 -0.000019728 0.000013910 -0.000005765 -0.000004718 0.000008166 -0.000011325 -0.000014087 0.000006353 -0.000012972 -0.000000974 0.000008033 -0.000010890 -0.000010358 278.2420999999998 AuxInfo=1/0/N:9,10,22,23,21,19,20,18,17,11,14,15,13,12,7,16,4,8,6,5,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:52NCCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s2;s3;s3;s7;s5;s6;s8;s8;s1s11;s12;s13s17;s14;s15;s19s20;s1;s1;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000114406 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H29N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 278.2420999999998 0 1 AuxInfo=1/0/N:9,10,22,23,21,19,20,18,17,11,14,15,13,12,7,16,4,8,6,5,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:52NCCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s2;s3;s3;s7;s5;s6;s8;s8;s1s11;s12;s13s17;s14;s15;s19s20;s1;s1;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10318.inp" -scrdir="/scratch/" chk=000114406-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 000114406 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000294 0.000081 0.074517 0.024019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.953963e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1944.4920692927 288 668 288 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C22H29N 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 0 278.2420999999998 AuxInfo=1/0/N:9,10,22,23,21,19,20,18,17,11,14,15,13,12,7,16,4,8,6,5,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:52NCCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s2;s3;s3;s7;s5;s6;s8;s8;s1s11;s12;s13s17;s14;s15;s19s20;s1;s1;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2750564 0.1995486 0.1560476 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= 19306 NPrTT= 96711 LenC2= 17250 LenP2D= 53823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.97D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 280 280 281 281 281 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -908.786986452632 -908.937623764540 -0.150637311909 -909.203743177236 -0.266119412695 -909.202092977916 0.001650199320 -909.210686249935 -0.008593272019 -909.211619803520 -0.000933553586 -909.211658437640 -0.000038634119 -909.211664559663 -0.000006122023 -909.211937832468 -0.000273272805 -909.211938270761 -0.000000438293 -909.211938173057 0.000000097704 -909.211938497465 -0.000000324408 -909.211938513822 -0.000000016356 -909.211938514208 -0.000000000387 -909.211938514344 -0.000000000136 -909.211938514326 0.000000000018 -909.211938514 16 9.042361910812e+02 -5.998578043891e+03 2.240637845003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306602. IVT= 271426 IEndB= 271426 NGot= 939524096 MDV= 73286135 LenX= 73286135 LenY= 73202750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050249. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.57D+02 7.12D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 7.72D+01 1.64D+00. 156 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 2.33D-01 3.98D-02. 156 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 5.42D-05 4.75D-04. 74 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.04D-08 7.83D-06. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.17D-12 6.02D-08. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 8.91D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 704 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.532 -7.420 254.737 -12.474 8.661 227.077 351.361 -26.517 434.757 -36.953 23.426 443.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7381.500S Wed Oct 4 05:55:22 2017 -13.98374 -9.91513 -9.91266 -9.91001 -9.90833 -9.90580 -9.90579 -9.90036 -9.89931 -9.89899 -9.89849 -9.89812 -9.89791 -9.89678 -9.89676 -9.89621 -9.89614 -9.89346 -9.88579 -9.88462 -9.88165 -9.87854 -9.87354 -0.82960 -0.79445 -0.76745 -0.73824 -0.71735 -0.68589 -0.66802 -0.66346 -0.65548 -0.63791 -0.63136 -0.61150 -0.60738 -0.57521 -0.54540 -0.54125 -0.53709 -0.52928 -0.50282 -0.49022 -0.48374 -0.45646 -0.42930 -0.42484 -0.41547 -0.40772 -0.40435 -0.39906 -0.39581 -0.39325 -0.38708 -0.37936 -0.37492 -0.36743 -0.36496 -0.35729 -0.35533 -0.34357 -0.33912 -0.33750 -0.32926 -0.32315 -0.31944 -0.31591 -0.31228 -0.31068 -0.30842 -0.30412 -0.29678 -0.28941 -0.28321 -0.27882 -0.27330 -0.26712 -0.26632 -0.26334 -0.21894 -0.21526 -0.21043 -0.20415 -0.15512 -0.03701 -0.03013 -0.02677 -0.02460 0.07362 0.08051 0.08604 0.09452 0.09723 0.09735 0.10045 0.10608 0.10876 0.11689 0.11924 0.12133 0.12375 0.13038 0.13554 0.13858 0.13938 0.14275 0.14710 0.15069 0.15520 0.15694 0.16046 0.16475 0.16933 0.17139 0.17745 0.18116 0.18227 0.18873 0.19417 0.19479 0.19981 0.20155 0.20533 0.20932 0.21025 0.21941 0.22317 0.22731 0.23016 0.23598 0.23995 0.24454 0.24936 0.25347 0.25447 0.26247 0.26633 0.27306 0.27943 0.28349 0.28804 0.29203 0.29395 0.29779 0.30772 0.31696 0.32210 0.33062 0.33420 0.33946 0.34337 0.35112 0.35438 0.35697 0.35786 0.36681 0.37273 0.37524 0.37770 0.38001 0.38102 0.38917 0.39798 0.40027 0.40440 0.40828 0.41026 0.41565 0.41800 0.42411 0.42477 0.43627 0.43975 0.44343 0.45485 0.45618 0.47105 0.47655 0.48406 0.48827 0.49136 0.49931 0.50404 0.51741 0.52491 0.53127 0.54322 0.54675 0.55676 0.57433 0.58711 0.60263 0.60764 0.62001 0.62674 0.63023 0.63578 0.64730 0.65476 0.66579 0.67154 0.67707 0.69857 0.70315 0.72850 0.73751 0.75718 0.76941 0.78503 0.80484 0.82781 0.83718 0.84775 0.86829 0.89616 0.90682 0.91304 0.92068 0.93387 0.94025 0.95255 0.95549 0.96416 0.97496 0.98532 1.00223 1.01061 1.02036 1.03657 1.04088 1.04773 1.06215 1.07219 1.08201 1.08882 1.09336 1.10197 1.10978 1.11707 1.14198 1.14558 1.15063 1.15974 1.16454 1.18490 1.18854 1.21205 1.23638 1.25153 1.26194 1.26664 1.27891 1.29276 1.30660 1.31569 1.34565 1.36403 1.37268 1.43789 1.45444 1.48174 1.49812 1.51579 1.53876 1.56283 22.33064 22.40844 22.52112 22.54667 22.56608 22.56993 22.59180 22.59897 22.60035 22.60873 22.63944 22.65493 22.66706 22.69022 22.70106 22.70215 22.72131 22.74052 22.76010 22.78894 22.80151 22.83240 31.52758 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.088102 0.150424 0.164944 -0.645115 0.238528 0.312466 -0.454447 0.396403 -0.731317 -0.757432 -0.450473 -0.427092 -0.443626 -0.399034 -0.387686 -0.372513 -0.263369 -0.246403 -0.244251 -0.269517 -0.246742 -0.607040 -0.625098 0.212983 0.216646 0.192887 0.246403 0.210220 0.252518 0.207425 0.221287 0.208485 0.214658 0.216300 0.237412 0.251402 0.237964 0.261898 0.230899 0.187806 0.204870 0.223354 0.222059 0.222396 0.222735 0.226051 0.219914 0.224805 0.185213 0.187278 0.229994 0.220630 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 N C C C C C C C C C C C C C C C C C C C C C C -0.088102 0.150424 0.164944 -0.215486 0.238528 0.312466 -0.015157 0.396403 -0.061154 -0.113002 0.003239 -0.175690 -0.205662 -0.137136 -0.156787 0.020163 -0.040014 -0.024344 -0.021855 -0.046783 -0.020691 0.022892 0.012805 0.00000 -4.69325608e-01 1.00053929e-01 2.51413544e-01 2.24532067e+02 -7.41991759e+00 2.54736644e+02 -1.24743809e+01 8.66115218e+00 2.27076939e+02 -11.6417 -8.7447 -5.3943 -0.0004 -0.0004 -0.0003 25.5015 30.8235 41.0606 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6265 30.5460 40.8932 47.9062 62.8705 64.1236 91.7462 107.7825 119.9507 154.7359 185.9463 196.2842 215.1316 223.2208 232.7154 249.3920 256.5506 267.9433 271.7324 273.8731 291.1788 308.3634 335.1519 342.6577 354.7225 389.2526 408.2668 420.6696 447.8112 483.2265 518.8964 524.9315 531.9562 546.9747 586.0159 595.6362 617.9154 642.4201 703.5997 709.6471 718.2276 741.3616 764.0142 769.3077 775.5280 798.5218 831.3008 856.5196 859.4819 875.1380 886.4391 925.2654 928.6007 938.6545 946.5314 952.4660 974.9762 977.4415 981.8157 985.7497 990.3045 995.0404 1006.3312 1027.1329 1027.8046 1032.3259 1042.6875 1060.8297 1076.0745 1083.4564 1088.1066 1093.1765 1102.7762 1121.8204 1128.6522 1135.1048 1142.2764 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