Gaussian 09 GINC-KIMIK2123 CBGUSER 000059980 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2255999999998 0 1 AuxInfo=1/0/N:23,13,18,12,16,17,25,22,24,7,8,11,9,10,19,20,15,6,21,14,5,4,2,3,1/E:(10,11)(13,14)/CRV:7.3,8.3,9.3,16.3,17.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3C3CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s4;s11;s12;s1s2s5;s5;;s16;s16;s3s17;s15;s3s20;s15;s18;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15717.inp" -scrdir="/scratch/" chk=000059980.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000059980 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 23 24 24 25 6 14 14 19 21 9 10 11 14 15 42 7 8 26 9 27 28 10 29 30 31 32 33 34 12 35 36 13 37 38 39 40 41 20 22 17 18 43 44 19 45 46 23 47 48 49 50 21 51 24 25 52 53 54 55 25 56 57 1.4218 1.3741 1.2249 1.4268 1.361 1.4699 1.47 1.4628 1.3815 1.4135 1.0171 1.526 1.5254 1.0982 1.5283 1.0955 1.0985 1.5283 1.0984 1.0969 1.0968 1.0981 1.0978 1.0926 1.5265 1.0974 1.0979 1.521 1.0965 1.0932 1.0948 1.0947 1.0947 1.3859 1.3859 1.527 1.5284 1.097 1.0967 1.5221 1.0974 1.0971 1.5204 1.0962 1.0962 1.0978 1.0962 1.3949 1.087 1.3949 1.3947 1.0803 1.0947 1.0948 1.0945 1.3949 1.0859 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 6 19 9 9 10 14 14 15 1 1 1 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 4 4 4 7 7 31 4 4 4 8 8 33 4 4 4 12 12 35 11 11 11 13 13 37 12 12 12 39 39 40 1 1 2 5 5 20 17 17 17 18 18 43 16 16 16 19 19 45 16 16 16 23 23 47 3 3 3 17 17 49 15 15 21 3 3 20 15 15 25 18 18 18 53 53 54 21 21 25 22 22 24 1 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 14 21 10 11 11 15 42 42 7 8 26 8 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 2 5 5 20 22 22 18 43 44 43 44 44 19 45 46 45 46 46 23 47 48 47 48 48 17 49 50 49 50 50 21 51 51 20 24 24 25 52 52 53 54 55 54 55 55 25 56 56 24 57 57 116.4354 117.0745 111.256 110.4708 110.4641 128.0032 116.1654 115.8313 110.0037 109.0075 108.9733 110.247 110.1106 108.4621 111.3029 111.3744 109.7403 108.6676 109.9446 105.6521 111.3408 109.7586 109.6767 110.0917 110.1708 105.6456 111.0739 109.7813 110.8776 108.0903 109.608 107.2951 111.0642 111.0875 112.2284 109.7705 104.7343 107.7163 110.3072 109.5366 111.2041 108.3672 110.1362 107.1954 111.3508 110.3831 112.5201 109.253 105.4426 107.6933 111.0602 110.9757 110.3245 108.304 108.0716 107.994 123.1615 109.0959 127.7426 119.3367 119.3572 121.3059 111.3391 109.5473 109.6415 109.4317 109.6736 107.1116 111.6794 110.2293 110.2785 109.2122 109.4232 105.8443 111.4955 109.8944 109.844 109.0553 109.225 107.2244 108.8615 111.4922 109.014 107.8774 110.1114 109.4721 119.3391 120.9278 119.7331 120.0101 119.9864 120.0035 119.353 124.8989 115.7481 111.0047 110.9933 110.2602 108.3116 108.079 108.0861 119.9995 122.3597 117.6182 119.999 120.0449 119.9549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 6 6 21 21 21 19 19 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 42 42 14 14 42 42 1 1 1 8 8 8 26 26 26 1 1 1 7 7 7 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 5 5 22 22 5 5 20 20 18 18 18 43 43 43 44 44 44 17 17 17 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 16 16 16 47 47 47 48 48 48 15 15 51 51 3 3 20 20 15 15 52 52 21 21 56 56 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 6 6 6 14 14 19 19 19 21 21 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 7 8 26 2 5 17 49 50 20 24 7 31 32 7 31 32 8 33 34 8 33 34 12 35 36 12 35 36 1 2 1 2 20 22 20 22 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 13 37 38 13 37 38 13 37 38 39 40 41 39 40 41 39 40 41 21 51 21 51 25 52 25 52 19 45 46 19 45 46 19 45 46 23 47 48 23 47 48 23 47 48 3 49 50 3 49 50 3 49 50 53 54 55 53 54 55 53 54 55 3 24 3 24 25 56 25 56 24 57 24 57 22 57 22 57 59.7993 -179.208 -61.0039 29.9984 -150.0342 -150.8455 -31.9536 89.0186 150.0068 -29.9978 58.9802 178.4676 -63.1526 -177.9512 -58.4638 59.916 -58.9493 63.5311 -175.8104 177.9783 -59.5413 61.1171 175.0542 55.8565 -62.4464 -61.4178 179.3845 61.0816 179.9949 -0.0396 0.0198 179.9853 179.9154 0.0067 -0.1095 179.9819 172.8642 -65.7001 50.9319 52.6184 174.0541 -69.3139 -67.019 54.4167 171.0487 -173.4585 -51.3024 64.3416 -52.6147 69.5414 -174.8146 68.0165 -169.8273 -54.1833 -55.9854 -176.478 66.8824 -178.9864 60.5209 -56.1187 65.8284 -54.6643 -171.3039 55.9606 -67.2793 177.3238 -66.0028 170.7574 55.3604 177.8745 54.6346 -60.7623 -179.1187 -57.5895 62.7448 -59.2127 62.3164 -177.3492 57.757 179.2862 -60.3794 -60.2742 60.2598 179.9169 177.5412 -61.9248 57.7324 62.0439 -177.4221 -57.765 -179.9124 0.0807 -0.0056 179.9875 179.9141 -0.0039 0.0073 -179.9106 -178.2755 -56.6819 59.8283 -57.0959 64.4976 -178.9922 60.1774 -178.2291 -61.7189 178.6195 57.5772 -60.1582 57.3725 -63.6698 178.5948 -59.8519 179.1057 61.3704 179.366 58.2347 -61.1792 57.1864 -63.9449 176.6412 -58.2463 -179.3776 61.2085 -60.3463 60.1718 179.9135 61.1843 -178.2975 -58.5559 178.0716 -61.4102 58.3314 179.9902 -0.0051 -0.003 -179.9983 -179.9813 -1.7508 0.0141 178.2446 0.0018 -179.6126 179.927 0.3127 -0.0124 179.6023 -178.3255 1.2892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 325 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 15367 LenP2D= 46489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.17D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 325 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00352 0.00405 0.00423 0.00467 0.00492 0.00563 0.00653 0.00668 0.00880 0.00922 0.01097 0.01503 0.01566 0.01765 0.01866 0.01903 0.02068 0.02120 0.02153 0.02157 0.02181 0.02187 0.02218 0.02227 0.02272 0.02371 0.02928 0.03379 0.03557 0.03607 0.03691 0.03704 0.04197 0.04255 0.04481 0.04654 0.04854 0.04879 0.04912 0.04925 0.05046 0.05136 0.05550 0.05557 0.05568 0.05581 0.05605 0.05614 0.05668 0.05782 0.05970 0.06112 0.06555 0.06984 0.07781 0.07832 0.07913 0.08260 0.08285 0.08386 0.08424 0.08804 0.09112 0.09241 0.09458 0.09609 0.11186 0.12105 0.12171 0.12240 0.12274 0.12343 0.13020 0.13323 0.13671 0.15315 0.15962 0.15993 0.15994 0.15998 0.16001 0.16002 0.16003 0.16018 0.16034 0.16095 0.16297 0.16494 0.18570 0.20470 0.21564 0.21874 0.21915 0.21969 0.22016 0.22308 0.23039 0.23475 0.23653 0.24164 0.24563 0.24963 0.25468 0.26772 0.28203 0.28455 0.28866 0.29372 0.29585 0.29759 0.29976 0.30199 0.30299 0.30959 0.31885 0.33369 0.33748 0.33846 0.33874 0.33898 0.33903 0.33922 0.33935 0.33975 0.33986 0.34004 0.34011 0.34029 0.34036 0.34064 0.34081 0.34107 0.34150 0.34169 0.34193 0.34268 0.34270 0.34275 0.34280 0.34298 0.34407 0.34482 0.34595 0.34662 0.35166 0.35247 0.35406 0.35539 0.36529 0.36936 0.39379 0.42031 0.42580 0.43588 0.44800 0.46021 0.46529 0.47004 0.47846 0.48822 0.49589 0.52339 0.54220 0.92151 RFO step: Lambda=-2.82950389D-09. 1 2 0.00068433 0.00000030 0.00000022 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 2.82564 2.66312 2.37559 2.78776 2.65357 2.80838 2.80549 2.80825 2.61887 2.68721 1.93192 2.90454 2.89482 2.09335 2.91632 2.08753 2.08932 2.91930 2.08869 2.08897 2.08883 2.12236 2.12398 2.08491 2.91624 2.09370 2.12197 2.91856 2.09106 2.09254 2.09127 2.09087 2.08810 2.67373 2.68783 2.92160 2.92132 2.09806 2.09817 2.89109 2.09202 2.09192 2.91712 2.09555 2.09536 2.09841 2.09824 2.67012 2.07093 2.67900 2.66151 2.06140 2.09091 2.09099 2.08885 2.67130 2.06543 2.07086 2.02343 2.05441 1.93337 1.94820 1.97065 2.23423 2.00031 2.04858 1.92742 1.86220 1.87816 1.93599 1.91672 1.94191 1.91262 1.92276 1.90271 1.91932 1.90631 1.89991 1.91567 1.90511 1.92528 1.90692 1.92040 1.89013 1.93919 1.89321 1.94315 1.91082 1.90556 1.87042 1.94121 1.93622 1.90329 1.90867 1.90258 1.87022 1.98616 1.87207 1.94555 1.88814 1.90617 1.86036 1.94991 1.89069 1.92795 1.92608 1.90285 1.86452 1.94128 1.93930 1.94046 1.87927 1.88036 1.88038 2.17481 1.87621 2.23215 2.04189 2.14340 2.09789 1.96800 1.91302 1.91615 1.90344 1.90368 1.85613 1.95628 1.91876 1.92092 1.89832 1.90177 1.86538 1.96985 1.90439 1.90509 1.91256 1.91323 1.85516 1.87020 1.91097 1.91311 1.93630 1.93773 1.89538 2.09726 2.12050 2.06542 2.00663 2.17469 2.10186 2.06893 2.09319 2.12106 1.93753 1.93855 1.94480 1.87836 1.88098 1.88083 2.06752 2.12058 2.09509 2.13291 2.07418 2.07610 1.43942 -2.73822 -0.65253 0.05393 -3.09308 -3.12260 -1.02121 1.05625 3.11272 -0.02713 1.03772 3.13891 -1.09032 -3.03336 -0.93216 1.12179 -1.03306 1.09554 -3.13181 3.05050 -1.10410 0.95174 2.87600 0.78833 -1.24200 -1.21553 2.97999 0.94966 3.13508 -0.01216 0.00690 -3.14034 -3.11298 0.02556 0.01488 -3.12976 3.02731 -1.14194 0.94182 0.96646 3.08039 -1.11903 -1.18731 0.92662 3.01038 -3.06260 -0.97306 1.10172 -0.96254 1.12700 -3.08141 1.17668 -3.01697 -0.94218 -0.99871 -3.08946 1.15107 -3.11471 1.07773 -0.96494 1.08457 -1.00618 -3.04884 0.99221 -1.15230 3.09138 -1.09622 3.04246 1.00296 3.11400 0.96949 -1.07001 -3.03809 -0.91291 1.12369 -0.95956 1.16563 -3.08095 1.05878 -3.09922 -1.06261 -1.03640 1.05699 -3.13194 -3.14105 -1.04766 1.04659 1.09944 -3.09036 -0.99611 3.13559 -0.00091 -0.00303 -3.13953 -3.13682 0.00248 0.00162 3.14092 3.13558 -1.03405 1.01615 -1.02368 1.08987 3.14008 1.00910 3.12266 -1.11033 3.12581 0.99514 -1.02534 0.99647 -1.13421 3.12850 -1.02387 3.12864 1.10816 3.10937 1.02417 -1.08519 0.98408 -1.10112 3.07270 -1.04342 -3.12862 1.04520 -1.04646 1.04279 3.14001 1.07961 -3.11433 -1.01710 3.10927 -1.08467 1.01256 -3.13764 0.00229 -0.00098 3.13895 3.13960 -0.00241 -0.00016 3.14102 0.00053 -3.14137 -3.13873 0.00256 -0.00126 3.14064 3.14074 -0.00054 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00002 -0.00001 0.00002 0.00003 2.82568 2.66309 2.37560 2.78775 2.65355 2.80837 2.80548 2.80826 2.61887 2.68720 1.93192 2.90453 2.89480 2.09334 2.91633 2.08753 2.08932 2.91932 2.08868 2.08897 2.08883 2.12237 2.12398 2.08491 2.91624 2.09370 2.12196 2.91856 2.09106 2.09254 2.09127 2.09086 2.08810 2.67374 2.68783 2.92160 2.92132 2.09806 2.09817 2.89109 2.09201 2.09192 2.91712 2.09556 2.09536 2.09841 2.09824 2.67011 2.07093 2.67900 2.66150 2.06140 2.09091 2.09099 2.08885 2.67129 2.06543 2.07086 2.02346 2.05441 1.93336 1.94825 1.97066 2.23421 2.00031 2.04859 1.92739 1.86220 1.87815 1.93600 1.91674 1.94192 1.91265 1.92274 1.90269 1.91932 1.90630 1.89991 1.91566 1.90511 1.92528 1.90692 1.92039 1.89014 1.93918 1.89321 1.94316 1.91083 1.90555 1.87042 1.94122 1.93622 1.90328 1.90867 1.90259 1.87022 1.98616 1.87207 1.94556 1.88814 1.90616 1.86036 1.94991 1.89068 1.92794 1.92608 1.90288 1.86450 1.94128 1.93929 1.94048 1.87927 1.88036 1.88038 2.17483 1.87622 2.23212 2.04188 2.14341 2.09789 1.96801 1.91301 1.91617 1.90344 1.90368 1.85613 1.95628 1.91875 1.92092 1.89829 1.90180 1.86539 1.96985 1.90439 1.90509 1.91256 1.91323 1.85516 1.87019 1.91098 1.91311 1.93629 1.93775 1.89537 2.09726 2.12050 2.06541 2.00663 2.17469 2.10186 2.06893 2.09317 2.12108 1.93752 1.93855 1.94480 1.87836 1.88098 1.88084 2.06751 2.12058 2.09510 2.13292 2.07417 2.07609 1.43956 -2.73808 -0.65239 0.05403 -3.09300 -3.12249 -1.02111 1.05635 3.11248 -0.02737 1.03772 3.13891 -1.09031 -3.03332 -0.93212 1.12183 -1.03309 1.09551 -3.13185 3.05040 -1.10419 0.95164 2.87576 0.78809 -1.24224 -1.21574 2.97977 0.94944 3.13501 -0.01225 0.00703 -3.14023 -3.11297 0.02555 0.01469 -3.12998 3.02726 -1.14198 0.94177 0.96642 3.08036 -1.11908 -1.18738 0.92655 3.01030 -3.06252 -0.97298 1.10182 -0.96250 1.12704 -3.08134 1.17677 -3.01688 -0.94207 -0.99868 -3.08942 1.15110 -3.11469 1.07776 -0.96490 1.08459 -1.00615 -3.04881 0.99222 -1.15230 3.09139 -1.09621 3.04246 1.00296 3.11399 0.96948 -1.07002 -3.03824 -0.91305 1.12353 -0.95969 1.16549 -3.08111 1.05864 -3.09936 -1.06278 -1.03632 1.05706 -3.13187 -3.14097 -1.04759 1.04666 1.09952 -3.09029 -0.99603 3.13554 -0.00096 -0.00306 -3.13956 -3.13678 0.00249 0.00164 3.14091 3.13520 -1.03448 1.01572 -1.02407 1.08944 3.13964 1.00871 3.12221 -1.11077 3.12554 0.99487 -1.02560 0.99622 -1.13445 3.12826 -1.02412 3.12840 1.10792 3.10890 1.02370 -1.08566 0.98364 -1.10156 3.07226 -1.04386 -3.12906 1.04476 -1.04653 1.04271 3.13993 1.07954 -3.11441 -1.01718 3.10919 -1.08475 1.01248 -3.13761 0.00232 -0.00095 3.13898 3.13959 -0.00245 -0.00017 3.14098 0.00054 -3.14137 -3.13870 0.00258 -0.00128 3.14064 3.14076 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.004355 0.000684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025479e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 23 24 24 25 6 14 14 19 21 9 10 11 14 15 42 7 8 26 9 27 28 10 29 30 31 32 33 34 12 35 36 13 37 38 39 40 41 20 22 17 18 43 44 19 45 46 23 47 48 49 50 21 51 24 25 52 53 54 55 25 56 57 1.4953 1.4093 1.2571 1.4752 1.4042 1.4861 1.4846 1.4861 1.3858 1.422 1.0223 1.537 1.5319 1.1078 1.5432 1.1047 1.1056 1.5448 1.1053 1.1054 1.1054 1.1231 1.124 1.1033 1.5432 1.1079 1.1229 1.5444 1.1065 1.1073 1.1067 1.1064 1.105 1.4149 1.4223 1.546 1.5459 1.1102 1.1103 1.5299 1.107 1.107 1.5437 1.1089 1.1088 1.1104 1.1103 1.413 1.0959 1.4177 1.4084 1.0908 1.1065 1.1065 1.1054 1.4136 1.093 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 6 19 9 9 10 14 14 15 1 1 1 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 4 4 4 7 7 31 4 4 4 8 8 33 4 4 4 12 12 35 11 11 11 13 13 37 12 12 12 39 39 40 1 1 2 5 5 20 17 17 17 18 18 43 16 16 16 19 19 45 16 16 16 23 23 47 3 3 3 17 17 49 15 15 21 3 3 20 15 15 25 18 18 18 53 53 54 21 21 25 22 22 24 1 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 14 21 10 11 11 15 42 42 7 8 26 8 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 2 5 5 20 22 22 18 43 44 43 44 44 19 45 46 45 46 46 23 47 48 47 48 48 17 49 50 49 50 50 21 51 51 20 24 24 25 52 52 53 54 55 54 55 55 25 56 56 24 57 57 115.9339 117.7091 110.7738 111.6237 112.91 128.0118 114.6091 117.375 110.4333 106.6961 107.6105 110.9241 109.8199 111.2633 109.585 110.1658 109.017 109.9692 109.2234 108.8567 109.7595 109.1545 110.3103 109.2587 110.031 108.2962 111.1073 108.4732 111.3344 109.4822 109.1804 107.1674 111.2229 110.9373 109.0503 109.3587 109.01 107.1559 113.7984 107.2615 111.4719 108.1825 109.2153 106.591 111.7216 108.3284 110.4633 110.356 109.0255 106.8289 111.2274 111.1139 111.1804 107.6741 107.7364 107.738 124.6076 107.4989 127.8927 116.9917 122.8078 120.2003 112.7584 109.6082 109.7872 109.0588 109.0729 106.3487 112.0863 109.9367 110.0603 108.766 108.9632 106.8785 112.8643 109.1134 109.1536 109.5817 109.6203 106.2927 107.1547 109.4904 109.6133 110.9417 111.0237 108.5973 120.1641 121.4955 118.3398 114.9714 124.6007 120.4278 118.5409 119.931 121.528 111.012 111.0707 111.4288 107.6224 107.7721 107.7638 118.46 121.5003 120.0396 122.2067 118.8417 118.9516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 6 6 21 21 21 19 19 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 42 42 14 14 42 42 1 1 1 8 8 8 26 26 26 1 1 1 7 7 7 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 5 5 22 22 5 5 20 20 18 18 18 43 43 43 44 44 44 17 17 17 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 16 16 16 47 47 47 48 48 48 15 15 51 51 3 3 20 20 15 15 52 52 21 21 56 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 6 6 6 14 14 19 19 19 21 21 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 7 8 26 2 5 17 49 50 20 24 7 31 32 7 31 32 8 33 34 8 33 34 12 35 36 12 35 36 1 2 1 2 20 22 20 22 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 13 37 38 13 37 38 13 37 38 39 40 41 39 40 41 39 40 41 21 51 21 51 25 52 25 52 19 45 46 19 45 46 19 45 46 23 47 48 23 47 48 23 47 48 3 49 50 3 49 50 3 49 50 53 54 55 53 54 55 53 54 55 3 24 3 24 25 56 25 56 24 57 24 57 22 57 22 82.4726 -156.8882 -37.3872 3.0899 -177.2203 -178.9121 -58.511 60.5185 178.3458 -1.5544 59.4569 179.8465 -62.4708 -173.7988 -53.4091 64.2736 -59.1898 62.7696 -179.4397 174.7806 -63.2601 54.5307 164.7828 45.168 -71.1612 -69.6447 170.7406 54.4114 179.6267 -0.6969 0.3951 -179.9284 -178.3605 1.4644 0.8527 -179.3223 173.4523 -65.4284 53.9623 55.374 176.4934 -64.1159 -68.0278 53.0916 172.4822 -175.4739 -55.7524 63.1239 -55.1495 64.5721 -176.5517 67.419 -172.8594 -53.9832 -57.2219 -177.0127 65.9513 -178.46 61.7492 -55.2868 62.1412 -57.6496 -174.6856 56.8494 -66.0221 177.1232 -62.8085 174.32 57.4653 178.4191 55.5476 -61.3071 -174.0699 -52.3057 64.383 -54.9785 66.7857 -176.5256 60.6638 -177.572 -60.8833 -59.3812 60.5612 -179.4472 -179.969 -60.0265 59.9651 62.993 -177.0645 -57.0729 179.6561 -0.0519 -0.1736 -179.8816 -179.7266 0.1419 0.0929 179.9614 179.6555 -59.2469 58.2211 -58.6524 62.4452 179.9132 57.8174 178.9151 -63.6169 179.0958 57.0172 -58.7476 57.0934 -64.9852 179.25 -58.6635 179.2579 63.4932 178.1538 58.6808 -62.177 56.3835 -63.0895 176.0527 -59.7835 -179.2565 59.8857 -59.9576 59.7473 179.9095 61.8573 -178.4378 -58.2756 178.1483 -62.1468 58.0154 -179.7736 0.1312 -0.0564 179.8483 179.8857 -0.1379 -0.0094 179.967 0.0306 -179.9872 -179.8357 0.1465 -0.0722 179.9456 179.951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:23,13,18,12,16,17,25,22,24,7,8,11,9,10,19,20,15,6,21,14,5,4,2,3,1/E:(10,11)(13,14)/CRV:7.3,8.3,9.3,16.3,17.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3C3CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s4;s11;s12;s1s2s5;s5;;s16;s16;s3s17;s15;s3s20;s15;s18;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4512865 0.0488387 0.0459700 -10.04504 -9.95819 -9.94966 -9.94923 -9.94437 -9.91227 -9.91199 -9.90734 -9.89874 -9.89747 -9.89023 -9.88989 -9.88906 -9.88861 -9.88711 -9.88504 -9.88223 -9.88215 -9.87661 -9.87559 -1.02962 -0.98679 -0.94379 -0.87499 -0.85076 -0.77987 -0.73862 -0.73470 -0.70251 -0.69848 -0.68785 -0.68341 -0.66526 -0.62744 -0.61815 -0.59189 -0.57485 -0.56424 -0.55972 -0.54395 -0.52366 -0.52196 -0.51030 -0.50210 -0.49840 -0.48729 -0.44552 -0.44444 -0.43904 -0.43422 -0.42794 -0.42258 -0.41872 -0.41205 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0.24727 -0.01618 -1.71294 0.90107 0.10905 0.55848 1.15354 -0.15953 0.31023 0.26137 -0.24619 0.08507 -0.96419 0.86408 0.12282 0.35035 0.11870 0.42613 0.00682 0.00214 0.26687 0.03328 -0.22044 0.64007 -1.08280 -0.37477 -0.38333 -0.30498 -0.27492 -0.41845 -0.26577 0.32033 1.90916 0.12695 1.71880 -1.66289 0.70234 0.14293 -0.98558 -0.00477 -0.87133 0.75575 -0.09560 -0.29057 -0.67405 -0.16154 0.01718 -0.19878 0.12294 -0.27558 0.01956 -0.31027 0.23838 -0.01051 0.05404 -0.20172 -0.26920 -0.06625 0.31122 -0.04798 0.48075 -0.34750 -0.23698 -0.36413 0.26399 -0.58132 0.32512 -0.48393 0.29597 -1.41237 -1.89605 -0.37655 0.42701 1.05477 -0.38410 -0.72208 -0.09021 0.27863 0.40844 -0.11116 -0.63585 0.43738 0.22933 0.11395 -0.79428 -0.02909 -0.04335 0.18117 -0.03726 -0.57397 -0.29036 0.19355 -0.17470 0.34739 -0.00855 1.40404 0.58332 0.61835 2.60550 0.64632 0.29232 -0.32877 0.66100 1.71312 -1.41611 1.43000 0.81190 0.07422 0.85266 -0.07563 -0.54438 -0.04710 0.00450 -0.00287 0.01314 0.00119 0.03649 -0.00836 -0.13958 -0.00522 0.00253 0.01645 0.00105 -0.00232 0.00162 0.00248 -0.00045 0.00308 0.00345 0.03631 -0.05848 -0.03227 0.00238 0.02259 -0.00327 -0.05830 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.4713 2.0661 0.2842 2.1382 -121.1436 -158.6052 -150.4005 1.0350 5.7257 -1.0863 22.2395 -15.2221 -7.0174 1.0350 5.7257 -1.0863 34.1938 -29.5596 -9.8070 21.2658 -19.8752 10.8465 -10.2925 -14.0351 2.9405 -21.0407 -26547.6178 -2623.3375 -815.6451 -24.4562 82.3601 -65.3506 -14.8121 -2.5943 -11.4339 -5093.6775 -4784.5942 -543.8626 -65.7128 19.5433 -58.7828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:23,13,18,12,16,17,25,22,24,7,8,11,9,10,19,20,15,6,21,14,5,4,2,3,1/E:(10,11)(13,14)/CRV:7.3,8.3,9.3,16.3,17.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3C3CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s4;s11;s12;s1s2s5;s5;;s16;s16;s3s17;s15;s3s20;s15;s18;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7783600 0.0413063 0.0399380 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= 275 275 275 275 275 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 14794 LenP2D= 44929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.17D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 269 269 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.42168162403 -1114.48359285058 -0.061911226556 -1114.84472344870 -0.361130598114 -1113.48882239343 1.355901055269 -1114.86906075453 -1.380238361102 -1115.01387792355 -0.144817169017 -1115.01486798337 -0.000990059821 -1115.01510653482 -0.000238551450 -1115.01516149939 -0.000054964569 -1115.01523502840 -0.000073529007 -1115.01523389227 0.000001136124 -1115.01523570788 -0.000001815609 -1115.01523574432 -0.000000036444 -1115.01523579003 -0.000000045701 -1115.01523579430 -0.000000004271 -1115.01523579435 -0.000000000056 -1115.01523579435 0.000000000006 -1115.01523579 17 1.111119679522e+03 -6.731855617662e+03 2.438904576900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 4160749568 MDV= 2937507481 LenX= 2937507481 LenY= 2937408444 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85429766e-01 8.12881416e-01 1.11818773e-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 55 56 57 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017441641 0.012032745 -0.035438148 -0.005999468 -0.028880522 0.037902829 -0.004003976 0.017559437 -0.030155586 0.002138776 0.004436331 -0.000756184 0.003072209 0.006585463 -0.009941692 -0.029073002 0.002834571 0.012674751 0.001547808 0.003195148 0.007919862 0.008669100 -0.003046605 -0.005227073 0.009374048 0.004992906 -0.006149543 0.015339681 0.001128043 -0.009630168 0.000308019 0.012359527 -0.012137435 -0.011131661 0.002979433 0.003617347 -0.004337304 0.005194622 0.002004050 0.017728346 0.012544853 -0.019066002 -0.027930245 -0.005644199 -0.002425287 -0.004086185 0.001572743 -0.006326701 -0.001942625 -0.003286999 -0.003952101 0.001877732 -0.001838225 0.003808078 0.020174296 0.008767769 0.004366180 0.007119829 0.011040693 -0.016100759 -0.005976102 -0.008769062 0.009234831 0.005205229 -0.020889316 0.028823406 0.004422975 0.004398535 -0.000593560 0.007048302 -0.013311745 0.017195841 0.002132210 0.001607452 -0.001623143 -0.001988456 -0.006111231 0.005363431 0.002626266 -0.005807091 0.004045509 -0.000928505 0.005479864 -0.005290668 0.002033012 0.006037029 0.001098131 -0.002176560 -0.005821766 -0.003507799 -0.002383380 0.005066230 0.003632855 -0.005333751 -0.012587590 0.006902260 -0.007569591 -0.012902736 0.005001666 -0.006669741 0.005171791 0.000736154 0.002547587 0.003680460 0.004943361 -0.008806927 -0.011520749 0.005834457 0.006235978 0.002708175 -0.002124230 0.003633134 -0.005857678 -0.005889075 -0.004488405 -0.005057638 0.003249267 -0.001107852 0.004866606 0.006214097 -0.005473397 0.003316067 -0.003335655 -0.004643408 0.002738834 -0.003363813 -0.001494739 0.001343526 0.008029435 0.005634540 -0.005765693 0.001287652 -0.004621888 0.004653094 0.001044477 0.002773643 -0.001944390 -0.005986145 -0.005964966 0.004892318 -0.001811432 0.000735532 -0.001402486 -0.007754465 -0.004228315 -0.002108023 0.007205033 0.006476757 -0.006564067 0.003440431 0.001034134 0.004036654 -0.004722418 -0.011207307 0.001614506 -0.003876590 -0.001198647 0.001422079 0.007100591 0.005239169 -0.004878857 0.001317546 0.005304184 0.005887498 -0.000648531 0.006610021 0.001475008 -0.000681987 0.000282249 -0.003623340 0.004522663 0.037902829 0.009312412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.04783706697 -1115.04785909001 -0.000022023038 -1115.04785910745 -0.000000017440 -1115.04785911648 -0.000000009029 -1115.04785912314 -0.000000006665 -1115.04785912358 -0.000000000439 -1115.04785912362 -0.000000000036 -1115.04785912361 0.000000000010 -1115.04785912 8 1.109398036204e+03 -6.617625026909e+03 2.382964391138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 4160749568 MDV= 2937507481 LenX= 2937507481 LenY= 2937408444 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= 49455 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794234 -18.785722 -18.747177 -14.042663 -13.985328 -10.045971 -9.961981 -9.955251 -9.953820 -9.950990 -9.918669 -9.917992 -9.913976 -9.904462 -9.901044 -9.898808 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13222 0.85945 0.93689 0.88427 1.01246 1.28279 1.18600 0.17240 0.44134 0.38054 1.13244 0.85925 0.96936 0.84307 1.29360 1.05233 1.06985 0.41644 0.32000 0.28879 1.13218 0.85950 0.93543 0.88757 1.02475 1.28003 1.17850 0.16306 0.42650 0.36363 1.15939 0.83082 0.83296 0.75951 0.96449 1.11345 0.94590 0.10633 0.25151 0.07476 1.15907 0.83116 0.82143 0.73172 0.96895 1.11055 1.06650 0.11065 0.36780 0.29610 1.17436 0.81408 0.74559 0.51489 0.74095 0.95338 0.88494 -0.02103 0.11082 0.04910 1.17421 0.81413 0.72300 0.62756 0.89144 0.90629 0.90141 0.13855 0.13275 0.15270 1.17422 0.81412 0.72303 0.63259 0.87216 0.92873 0.89066 0.09773 0.18759 0.15819 1.17428 0.81415 0.73103 0.62558 0.86149 0.92664 0.86638 0.06950 0.21877 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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 H H H -0.288368 -0.245118 -0.251126 -0.039115 -0.463930 0.032929 -0.462051 -0.479030 -0.410660 -0.376843 -0.324107 -0.400691 -0.697846 0.217575 0.541443 -0.345375 -0.405134 -0.363155 -0.320961 -0.637834 0.414422 -0.384381 -0.699248 -0.402219 -0.235078 0.224126 0.237965 0.217572 0.222269 0.209155 0.222263 0.185434 0.181284 0.222469 0.213509 0.174502 0.222551 0.210771 0.209329 0.209548 0.220622 0.325324 0.188499 0.193204 0.210582 0.216249 0.202858 0.203258 0.208482 0.206871 0.253082 0.308155 0.211693 0.211997 0.219995 0.252527 0.229754 0.00000 -10.04597 -9.96198 -9.95525 -9.95382 -9.95099 -9.91867 -9.91799 -9.91398 -9.90446 -9.90104 -9.89881 -9.89652 -9.89629 -9.89465 -9.89362 -9.89098 -9.89049 -9.88922 -9.88313 -9.88290 -1.00411 -0.96185 -0.92400 -0.86911 -0.83975 -0.76942 -0.73215 -0.72891 -0.69527 -0.69169 -0.68233 -0.67778 -0.66005 -0.61972 -0.61275 -0.58710 -0.56908 -0.55892 -0.55537 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13237 0.85933 0.94518 0.90948 0.98340 1.20045 1.23758 0.20870 0.40427 0.44549 1.13251 0.85920 0.97241 0.85600 1.28068 1.04356 1.06227 0.42086 0.28590 0.35853 1.13233 0.85935 0.94385 0.91056 0.96690 1.20008 1.26269 0.16117 0.40080 0.43729 1.15942 0.83084 0.83131 0.76957 0.91319 1.19659 0.89443 0.07799 0.36828 0.02722 1.15908 0.83118 0.82017 0.73982 0.96025 1.05197 1.12527 0.11234 0.28087 0.38779 1.17448 0.81403 0.74657 0.54772 0.67386 0.95023 0.90916 -0.02143 0.12553 0.03505 1.17426 0.81416 0.72476 0.63103 0.87020 0.92441 0.88216 0.08554 0.17942 0.14268 1.17426 0.81415 0.72367 0.64120 0.85961 0.92513 0.89110 0.06913 0.19080 0.16411 1.17434 0.81419 0.72995 0.63801 0.86044 0.90696 0.85842 0.07432 0.20714 0.12947 1.17433 0.81420 0.72936 0.63741 0.88591 0.90733 0.83720 0.09860 0.19020 0.09977 1.17436 0.81419 0.73424 0.61259 0.78897 0.91261 0.91947 0.01623 0.17354 0.14876 1.17429 0.81426 0.72548 0.60668 0.85811 0.90260 0.89594 0.05738 0.18070 0.16543 1.17426 0.81437 0.72388 0.68820 0.86838 0.91773 0.91433 0.14192 0.22106 0.22350 1.17450 0.81428 0.79932 0.14735 0.83918 0.82845 0.80351 0.11210 0.10487 0.13125 1.17441 0.81410 0.76719 0.29459 0.82695 0.90003 0.84026 -0.10943 -0.10627 0.07671 1.17431 0.81427 0.72427 0.61209 0.85577 0.89135 0.90460 0.05712 0.14237 0.16379 1.17427 0.81418 0.72408 0.62407 0.86240 0.89009 0.91587 0.06542 0.14360 0.18430 1.17431 0.81429 0.72477 0.60775 0.85620 0.88815 0.90555 0.04508 0.15659 0.17861 1.17442 0.81413 0.74521 0.62854 0.70791 0.93279 0.93913 0.02496 0.15638 0.17985 1.17425 0.81408 0.73819 0.58455 0.89933 0.89805 0.85976 0.17744 0.22972 0.25745 1.17447 0.81402 0.77813 0.28755 0.84405 0.85278 0.83350 -0.12982 0.01647 0.11439 1.17431 0.81413 0.74691 0.55803 0.94840 0.86850 0.82202 0.10861 0.14930 0.20116 1.17426 0.81436 0.72470 0.68556 0.87104 0.91576 0.91307 0.14457 0.22681 0.22291 1.17429 0.81418 0.74429 0.53276 0.93751 0.86879 0.83885 0.13082 0.11947 0.22505 1.17442 0.81407 0.75340 0.54688 0.91378 0.88281 0.80499 -0.06421 0.16223 0.21204 0.51252 0.25645 0.51132 0.25970 0.51009 0.27623 0.51026 0.27071 0.51220 0.28081 0.51662 0.26521 0.50984 0.31153 0.50959 0.31735 0.51839 0.26541 0.51607 0.28514 0.51072 0.32049 0.51192 0.27232 0.51629 0.28417 0.51047 0.28100 0.51072 0.28006 0.51107 0.26892 0.49019 0.17784 0.51306 0.30085 0.51308 0.30069 0.51137 0.27728 0.51172 0.27682 0.51389 0.28881 0.51392 0.28838 0.51437 0.28110 0.51456 0.28098 0.51138 0.24069 0.50697 0.19322 0.51074 0.27930 0.51074 0.27934 0.51118 0.27039 0.51665 0.23438 0.51604 0.26230 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.326250 -0.271924 -0.275022 -0.068857 -0.468745 0.044801 -0.428617 -0.453166 -0.393245 -0.374301 -0.294979 -0.380862 -0.687637 0.245183 0.521462 -0.339941 -0.398289 -0.351305 -0.303305 -0.632832 0.414459 -0.391379 -0.693040 -0.386004 -0.200397 0.231032 0.228975 0.213686 0.219031 0.206996 0.218176 0.178632 0.173060 0.216204 0.198788 0.168796 0.215759 0.199539 0.208535 0.209219 0.220004 0.331963 0.186087 0.186228 0.211342 0.211459 0.197309 0.197704 0.204536 0.204460 0.247925 0.299809 0.209958 0.209917 0.218431 0.248976 0.221655 0.00000 3.10445684e-01 3.56173232e-01 -2.25997042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7891 0.9053 -0.5744 1.3312 -112.6246 -155.4319 -151.4492 -0.2412 4.0539 -0.8966 27.2106 -15.5967 -11.6139 -0.2412 4.0539 -0.8966 73.6413 -122.6768 -62.0926 26.5211 -50.6399 -9.2208 -9.3839 -39.3670 -16.3934 -12.1940 -31461.1420 -1460.9339 -758.9264 -81.9202 69.3615 -178.5869 189.8577 19.8294 216.8065 -5835.7746 -5607.3922 -355.9547 59.0581 48.5709 -92.8653 0 -1115.0478591 4.391E-9 3.635E-6 20.2304406,-11.5957547,-8.6346859,-0.1793502,3.0140044,-0.6665998 C01 [X(C20H32N2O3)] 0.3104457 0.3561732 -0.225997 @ 0.000010603 -0.000004700 0.000007419 0.000002067 -0.000009727 0.000010027 0.000000990 -0.000005658 -0.000000114 -0.000000278 -0.000004940 -0.000002777 0.000006441 -0.000002017 -0.000003767 -0.000009716 -0.000003459 -0.000005620 -0.000001576 0.000004439 -0.000001072 0.000007613 -0.000001683 -0.000000408 0.000000751 0.000005284 0.000001596 0.000000747 -0.000001425 0.000005502 -0.000001649 0.000002701 -0.000002841 -0.000002888 -0.000004912 -0.000001109 -0.000001468 -0.000000581 -0.000002774 -0.000003580 0.000015081 -0.000007203 -0.000010072 -0.000002490 0.000003592 -0.000000148 0.000001956 -0.000001598 -0.000002179 0.000001708 -0.000003436 -0.000000294 -0.000001056 -0.000003465 -0.000006367 0.000005268 0.000001564 0.000004076 0.000002787 0.000000097 0.000003013 0.000006821 -0.000000617 0.000004968 -0.000003737 0.000005905 0.000000540 0.000002355 -0.000002391 -0.000001660 -0.000002920 0.000007903 0.000001664 0.000010135 -0.000000189 0.000002220 0.000001345 0.000003453 0.000000771 0.000001262 0.000000266 0.000000398 0.000000430 -0.000003274 -0.000000971 -0.000004861 -0.000001391 -0.000001999 -0.000006275 0.000002204 -0.000000870 0.000002885 -0.000001519 0.000000102 -0.000000477 0.000003455 -0.000000400 -0.000005090 0.000002378 -0.000000854 -0.000004470 -0.000000081 -0.000000019 0.000000278 -0.000000499 -0.000000939 -0.000000849 0.000001016 -0.000000033 -0.000002109 -0.000003708 0.000001703 -0.000002697 -0.000000303 0.000000323 -0.000002407 0.000000368 0.000000648 -0.000000298 -0.000003042 -0.000000930 -0.000004168 -0.000002763 -0.000000906 0.000000772 0.000003583 0.000000002 0.000003725 -0.000000518 -0.000000132 0.000000256 0.000001240 -0.000000984 -0.000000402 -0.000002668 0.000001645 -0.000001311 -0.000001054 -0.000001306 0.000001770 -0.000005365 0.000000487 -0.000001658 -0.000002401 0.000002327 0.000001754 0.000001096 -0.000000872 -0.000000839 0.000001917 0.000000376 -0.000001948 -0.000002207 -0.000002129 0.000005194 0.000004562 -0.000001092 0.000003390 -0.000003072 0.000000300 0.000000465 -0.000000302 -0.000000503 0.000000442 -0.000004081 0.000001574 0.000003319 0.000001817 0.000000463 0.000003338 0.000006667 316.2255999999998 AuxInfo=1/0/N:23,13,18,12,16,17,25,22,24,7,8,11,9,10,19,20,15,6,21,14,5,4,2,3,1/E:(10,11)(13,14)/CRV:7.3,8.3,9.3,16.3,17.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3C3CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s4;s11;s12;s1s2s5;s5;;s16;s16;s3s17;s15;s3s20;s15;s18;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000059980 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H32N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:23,13,18,12,16,17,25,22,24,7,8,11,9,10,19,20,15,6,21,14,5,4,2,3,1/E:(10,11)(13,14)/CRV:7.3,8.3,9.3,16.3,17.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3C3CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s4;s11;s12;s1s2s5;s5;;s16;s16;s3s17;s15;s3s20;s15;s18;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32177.inp" -scrdir="/scratch/" chk=000059980-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 000059980 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000059 0.111407 0.022722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.265747e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2010.2147564503 314 728 314 95 95 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 57 57 57 1.00e+00 60 F C20H32N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:23,13,18,12,16,17,25,22,24,7,8,11,9,10,19,20,15,6,21,14,5,4,2,3,1/E:(10,11)(13,14)/CRV:7.3,8.3,9.3,16.3,17.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3C3CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s4;s11;s12;s1s2s5;s5;;s16;s16;s3s17;s15;s3s20;s15;s18;s21;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7783601 0.0413063 0.0399380 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= 23005 NPrTT= 115102 LenC2= 14794 LenP2D= 44929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.17D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 269 269 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.48948888304 -1114.49559748641 -0.006108603370 -1114.84632960739 -0.350732120980 -1113.48950058592 1.356829021470 -1114.91871665504 -1.429216069117 -1115.04570684328 -0.126990188240 -1115.04732732467 -0.001620481395 -1115.04768602249 -0.000358697813 -1115.04776726626 -0.000081243779 -1115.04787261428 -0.000105348013 -1115.04787453926 -0.000001924984 -1115.04787432256 0.000000216696 -1115.04787701912 -0.000002696551 -1115.04787718491 -0.000000165791 -1115.04787719086 -0.000000005958 -1115.04787719101 -0.000000000148 -1115.04787719108 -0.000000000067 -1115.04787719 17 1.109398082722e+03 -6.617625243440e+03 2.382964527077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523208 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 520000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.56D+02 9.56D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.27D+02 2.19D+00. 171 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 5.90D-01 7.95D-02. 170 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 2.25D-04 1.05D-03. 87 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 2.79D-08 1.75D-05. 7 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 3.13D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.12D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 779 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.524 -1.674 218.929 -3.688 8.282 164.068 502.308 7.765 426.743 -8.846 17.473 271.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6115.300S 2017-05-26T23:26:21.000+02:00 -18.79423 -18.78572 -18.74717 -14.04267 -13.98532 -10.04597 -9.96198 -9.95525 -9.95382 -9.95098 -9.91867 -9.91800 -9.91397 -9.90446 -9.90104 -9.89881 -9.89651 -9.89628 -9.89465 -9.89361 -9.89098 -9.89050 -9.88922 -9.88313 -9.88290 -1.00411 -0.96185 -0.92400 -0.86911 -0.83975 -0.76942 -0.73215 -0.72891 -0.69527 -0.69168 -0.68234 -0.67778 -0.66005 -0.61972 -0.61275 -0.58710 -0.56908 -0.55892 -0.55537 -0.54049 -0.52118 -0.51811 -0.50727 -0.49762 -0.49539 -0.47559 -0.44064 -0.43880 -0.43720 -0.42513 -0.41814 -0.41353 -0.41061 -0.40437 -0.40103 -0.39541 -0.38339 -0.38072 -0.37699 -0.37396 -0.37327 -0.36466 -0.35838 -0.35237 -0.34471 -0.34300 -0.33499 -0.33151 -0.32900 -0.31927 -0.31853 -0.31587 -0.30740 -0.30513 -0.30181 -0.29309 -0.29161 -0.28804 -0.28640 -0.28382 -0.28301 -0.28060 -0.27453 -0.27336 -0.25626 -0.24254 -0.22583 -0.19799 -0.18645 -0.16279 -0.03966 -0.02597 0.01334 0.04914 0.05268 0.06892 0.08042 0.08290 0.08417 0.09339 0.09495 0.09787 0.10673 0.10852 0.11125 0.11314 0.11412 0.12675 0.13099 0.13552 0.13603 0.13944 0.14275 0.14387 0.15298 0.15322 0.15605 0.16106 0.16154 0.16437 0.16724 0.17515 0.17540 0.17734 0.17880 0.17950 0.18447 0.19128 0.19401 0.19492 0.19705 0.19761 0.20071 0.20458 0.20643 0.20991 0.21452 0.22064 0.22490 0.22765 0.23255 0.23878 0.23955 0.24112 0.24754 0.25101 0.26359 0.26636 0.27041 0.27309 0.27820 0.28071 0.28278 0.29140 0.29453 0.29717 0.29837 0.30456 0.30692 0.31060 0.31511 0.31816 0.32346 0.32980 0.33722 0.33790 0.34002 0.34327 0.35069 0.35510 0.35718 0.36257 0.37042 0.37092 0.37671 0.38392 0.39500 0.40033 0.40501 0.41211 0.41264 0.41905 0.42375 0.42654 0.42715 0.43103 0.43510 0.44835 0.45515 0.45769 0.47117 0.47909 0.48252 0.48500 0.48979 0.49499 0.50241 0.50603 0.51118 0.52009 0.52882 0.53932 0.55345 0.56395 0.57827 0.59958 0.61249 0.62071 0.63302 0.64814 0.64925 0.66359 0.70232 0.71143 0.74220 0.75797 0.78014 0.80094 0.81120 0.82797 0.83548 0.84137 0.85218 0.86120 0.86602 0.86980 0.87170 0.88589 0.89969 0.90397 0.91780 0.93437 0.94497 0.95341 0.95948 0.96403 0.97129 0.98168 0.98761 0.98835 0.99455 1.00430 1.01797 1.02663 1.02959 1.03429 1.04998 1.06734 1.06917 1.07284 1.08072 1.08265 1.08722 1.09040 1.09560 1.12063 1.13044 1.13503 1.14309 1.15467 1.15651 1.16458 1.17526 1.18553 1.20715 1.21096 1.22193 1.22838 1.24373 1.26787 1.28203 1.31587 1.33073 1.36647 1.38580 1.40301 1.44277 1.47963 1.49171 1.50103 1.58483 1.70317 1.77201 1.80979 22.29539 22.39516 22.47671 22.48591 22.53263 22.54851 22.56047 22.56604 22.58993 22.59229 22.61557 22.62916 22.64783 22.65918 22.66029 22.66809 22.67385 22.69144 22.70273 22.78253 31.49986 31.55789 41.53934 41.54738 41.57144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.326238 -0.271899 -0.274998 -0.068800 -0.468661 0.044851 -0.428732 -0.453039 -0.393395 -0.374457 -0.294868 -0.380902 -0.687607 0.245013 0.521432 -0.339923 -0.398270 -0.351252 -0.303245 -0.632871 0.414265 -0.391355 -0.692998 -0.385871 -0.200348 0.231027 0.229018 0.213743 0.219012 0.206997 0.218229 0.178667 0.173086 0.216228 0.198765 0.168772 0.215765 0.199542 0.208531 0.209215 0.220001 0.331948 0.186073 0.186207 0.211330 0.211437 0.197283 0.197685 0.204538 0.204464 0.247926 0.299780 0.209938 0.209896 0.218419 0.249001 0.221644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C C C C C C C C C C C -0.326238 -0.271899 -0.274998 -0.068800 -0.136713 0.275878 0.014029 -0.027029 0.003501 0.014858 0.072669 0.034405 -0.049860 0.245013 0.521432 0.032358 0.024497 0.043715 0.105757 -0.384945 0.414265 -0.091576 -0.054744 -0.136870 0.021296 0.00000 -3.15576591e-01 -4.16304482e-01 -3.68932714e-02 3.90524099e+02 -1.67380002e+00 2.18928734e+02 -3.68830393e+00 8.28177492e+00 1.64067824e+02 -2.4683 -0.0018 -0.0011 0.0013 2.7960 8.5126 17.4997 21.9148 24.7422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0412 21.4027 24.5963 35.9911 39.0729 47.4771 50.8694 65.8410 67.9897 78.7306 94.9245 104.2054 119.2526 126.0022 146.3891 160.7467 167.4345 202.8282 219.4478 222.6935 226.3444 234.3218 236.2684 252.8036 263.2946 290.4537 304.7195 334.2863 356.2337 366.0589 386.8469 431.0322 453.4430 454.1215 470.9059 483.6232 486.7252 582.5304 595.9808 599.7793 633.8153 649.2586 688.9254 701.0757 705.4016 730.8024 752.2125 759.7593 770.9007 773.6015 783.7449 820.7383 846.5994 856.2259 867.8461 876.4611 880.0169 885.8321 898.7358 899.7628 924.8923 943.2204 970.0681 975.0028 977.7236 986.7183 989.5407 1005.9297 1019.0075 1030.8518 1034.5826 1051.0453 1070.4442 1075.3225 1096.7490 1099.5216 1109.5535 1122.5827 1126.2464 1131.5223 1139.4585 1148.1386 1148.7815 1153.7950 1168.1205 1193.6988 1194.4293 1202.9811 1234.9505 1252.2286 1252.3498 1262.8797 1263.0659 1272.9882 1275.7626 1284.4039 1292.6178 1293.4124 1300.9373 1312.1508 1313.5362 1316.8142 1319.2059 1337.3702 1350.2311 1354.9697 1361.0591 1373.2200 1378.2828 1387.8297 1389.3207 1394.7597 1396.5786 1421.7903 1454.0722 1462.5837 1466.9239 1468.1107 1468.7592 1471.3741 1475.2935 1475.7833 1476.5643 1478.7693 1482.2289 1482.9186 1486.7316 1490.1123 1492.0622 1524.9273 1595.2840 1625.8940 1660.4884 2815.1662 2823.3852 2840.0740 2945.0742 2955.5598 2971.0690 2972.9039 2973.8827 2988.4350 2992.8885 2996.4901 3002.3911 3004.5656 3005.8918 3007.0602 3012.0936 3025.7416 3033.6703 3041.4188 3054.0303 3059.8730 3070.0687 3072.7442 3072.9978 3073.2165 3076.7135 3079.4194 3137.1714 3140.3213 3172.7071 3198.3525 3543.0296 4.1195 3.5015 4.5519 2.4191 4.3204 1.8094 1.9355 4.3651 4.9331 4.5623 4.1431 3.3591 4.2619 1.8069 2.4172 4.1824 3.8406 3.3798 4.9521 1.1339 1.1754 1.7916 4.9224 3.9986 2.9675 4.5103 3.8613 3.7588 2.6678 3.7301 2.9719 3.3447 2.2947 2.8913 4.0303 3.7333 4.3469 3.7274 4.4705 2.9612 3.8209 1.6613 2.0290 5.3519 7.6468 1.0719 1.1052 3.3760 1.2105 4.8814 1.3055 1.4583 2.3108 1.1727 1.7178 1.8574 1.7260 1.3877 2.0909 2.3952 3.9524 1.5753 1.1525 5.0707 1.3002 5.4295 1.5372 2.9618 3.6925 3.5548 2.4619 2.6167 2.3309 2.5518 2.1196 1.6159 2.2994 2.4688 2.6273 1.8794 1.6766 1.4534 1.8815 2.1679 1.8284 1.3437 1.9002 1.4489 1.2964 1.2890 1.3486 1.3330 1.2401 2.1216 1.3661 1.0611 1.1677 1.1131 1.3579 1.4829 1.3195 1.3736 1.3979 1.3095 1.6104 1.5811 1.4305 1.4171 1.6559 1.2783 1.2404 4.1558 1.3551 2.7505 1.0906 1.0797 1.0670 1.0823 1.0904 1.0875 1.0619 1.0718 1.0691 1.0445 1.0934 1.4512 1.4579 1.0918 1.1698 2.2526 5.3752 6.5960 8.7087 1.0721 1.0707 1.0698 1.0551 1.0586 1.0578 1.0379 1.0357 1.0619 1.0592 1.0990 1.1060 1.0802 1.0752 1.0619 1.0733 1.1035 1.0865 1.0999 1.0870 1.1048 1.1013 1.1035 1.1013 1.0991 1.0991 1.1038 1.0886 1.0917 1.0937 1.0950 1.0760 0.0006 0.0009 0.0016 0.0018 0.0039 0.0024 0.0030 0.0111 0.0134 0.0167 0.0220 0.0215 0.0357 0.0169 0.0305 0.0637 0.0634 0.0819 0.1405 0.0331 0.0355 0.0580 0.1619 0.1506 0.1212 0.2242 0.2112 0.2475 0.1995 0.2945 0.2620 0.3661 0.2780 0.3513 0.5266 0.5145 0.6067 0.7452 0.9356 0.6276 0.9044 0.4126 0.5674 1.5499 2.2418 0.3373 0.3685 1.1482 0.4239 1.7212 0.4725 0.5788 0.9758 0.5066 0.7623 0.8406 0.7876 0.6416 0.9951 1.1425 1.9920 0.8257 0.6390 2.8401 0.7323 3.1146 0.8869 1.7658 2.2590 2.2257 1.5526 1.7031 1.5736 1.7385 1.5021 1.1510 1.6679 1.8330 1.9635 1.4177 1.2825 1.1288 1.4629 1.7004 1.4699 1.1281 1.5972 1.2354 1.1649 1.1908 1.2462 1.2526 1.1657 2.0257 1.3100 1.0314 1.1495 1.0971 1.3540 1.5043 1.3414 1.4033 1.4333 1.3799 1.7298 1.7103 1.5613 1.5744 1.8534 1.4506 1.4106 4.7632 1.5572 3.2759 1.3585 1.3607 1.3528 1.3744 1.3859 1.3872 1.3617 1.3753 1.3734 1.3457 1.4153 1.8803 1.8986 1.4283 1.5343 3.0862 8.0598 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