Gaussian 09 GINC-KIMIK2065 CBGUSER 000191291 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.26969999999983 0 1 AuxInfo=1/0/N:22,17,18,13,14,15,16,9,10,11,12,19,20,7,8,21,6,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(20,21)/CRV:16.3,22.1/rA:53S1NNNNNCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s2;s2;s3;s3;s9;s10;s11;s12;s13s14;s15s16;s4s6;s5s6;s1s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14447.inp" -scrdir="/scratch/" chk=000191291.chk nprocshared=4 mem=3GB #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 000191291 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 21 7 9 10 8 11 12 7 19 21 8 20 21 19 20 22 23 24 25 26 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 17 37 38 18 39 40 18 41 42 43 44 45 46 47 48 49 50 51 52 53 1.6997 1.5026 1.5008 1.502 1.5028 1.5008 1.502 1.4944 1.4975 1.3814 1.4944 1.4974 1.3815 1.497 1.497 1.4888 1.1189 1.1208 1.1208 1.1189 1.5368 1.1117 1.1134 1.5378 1.1112 1.1121 1.5368 1.1134 1.1117 1.5378 1.1121 1.1112 1.5334 1.1053 1.1081 1.5336 1.1082 1.105 1.5333 1.1081 1.1053 1.5336 1.105 1.1082 1.1053 1.1066 1.1066 1.1053 1.1233 1.1167 1.1167 1.1232 1.1002 1.1042 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A108 7 7 9 8 8 11 7 7 19 8 8 20 19 19 20 2 2 2 4 4 23 3 3 3 5 5 25 2 2 2 13 13 27 2 2 2 14 14 29 3 3 3 15 15 31 3 3 3 16 16 33 9 9 9 17 17 35 10 10 10 17 17 37 11 11 11 18 18 39 12 12 12 18 18 41 13 13 13 14 14 43 15 15 15 16 16 45 4 4 4 6 6 47 5 5 5 6 6 49 1 1 4 6 6 6 51 51 52 2 2 2 3 3 3 4 4 4 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 9 10 10 11 12 12 19 21 21 20 21 21 20 22 22 4 23 24 23 24 24 5 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 18 41 42 41 42 42 14 43 44 43 44 44 16 45 46 45 46 46 6 47 48 47 48 48 6 49 50 49 50 50 4 5 5 51 52 53 52 53 53 111.6204 109.6426 111.4524 111.618 109.6165 111.4544 115.1541 121.5304 120.8378 115.1874 121.5257 120.7961 110.6534 111.1322 111.1422 110.4223 108.3447 113.5907 106.3992 110.0654 107.7128 110.443 113.581 108.3197 110.0757 106.4006 107.7145 109.9801 112.4768 107.7688 110.318 109.4147 106.7636 109.734 108.1244 112.4491 109.4557 109.7419 107.2587 109.9871 107.7621 112.4767 109.4011 110.3181 106.7764 109.7397 112.4496 108.1192 109.7415 109.4556 107.2581 111.2876 109.4099 109.3697 110.5238 109.7194 106.4041 110.9985 109.4348 109.5826 109.5952 110.572 106.5515 111.2919 109.3669 109.4093 109.7186 110.5239 106.4035 110.9959 109.5828 109.4354 110.5728 109.5966 106.5513 109.8728 110.2404 110.1022 110.2138 110.1767 106.177 109.8697 110.103 110.2411 110.1769 110.215 106.1774 109.3234 109.5268 107.3917 107.5909 113.9446 109.0158 109.2867 107.3928 109.5447 113.9389 107.6184 109.0126 120.2617 120.2554 118.933 115.1615 108.8448 108.8367 108.5606 108.5609 106.5374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 19 19 19 21 21 21 7 7 7 21 21 21 7 7 19 19 20 20 20 21 21 21 8 8 8 21 21 21 8 8 20 20 20 20 20 22 22 22 19 19 19 22 22 22 19 19 19 20 20 20 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 19 19 19 19 19 19 21 21 21 21 8 8 8 8 8 8 20 20 20 20 20 20 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 4 23 24 4 23 24 13 27 28 13 27 28 14 29 30 14 29 30 5 25 26 5 25 26 15 31 32 15 31 32 16 33 34 16 33 34 2 23 24 2 23 24 6 47 48 6 47 48 1 5 1 5 3 25 26 3 25 26 6 49 50 6 49 50 1 4 1 4 4 47 48 4 47 48 5 49 50 5 49 50 51 52 53 51 52 53 17 35 36 17 35 36 17 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 18 41 42 18 41 42 18 41 42 14 43 44 14 43 44 14 43 44 13 43 44 13 43 44 13 43 44 16 45 46 16 45 46 16 45 46 15 45 46 15 45 46 15 45 46 70.9416 -172.8999 -53.2587 -165.0595 -48.9011 70.7402 -178.0704 58.5441 -58.8662 58.9562 -64.4293 178.1604 176.4822 57.158 -61.0721 -59.4208 -178.745 63.0249 -70.6892 53.5338 173.1537 165.3298 -70.4472 49.1727 178.1283 58.9406 -58.4811 -58.9325 -178.1202 64.4581 -176.5156 61.0349 -57.1913 59.4078 -63.0417 178.7321 53.587 -63.7784 179.7893 -108.6848 133.9498 17.5175 -143.7714 -26.1155 92.137 18.6338 136.2898 -105.4578 -8.5287 179.9527 -169.8047 18.6767 -53.4578 -179.6702 63.8896 108.7613 -17.4511 -133.8914 143.2132 -92.724 25.5351 -19.1467 104.9161 -136.8249 8.8542 -179.6267 170.088 -18.3929 -55.9728 -174.8379 64.1788 -179.9553 61.1796 -59.8038 56.2236 -63.8992 175.1056 -179.7997 60.0775 -60.9177 61.8794 -60.2559 -175.9912 -61.8247 176.04 60.3047 -56.6792 -179.1067 64.7086 67.9599 -54.4675 -170.6522 -174.8721 62.7005 -53.4842 57.5795 -63.5093 179.9934 176.0836 54.9948 -61.5024 -66.4598 172.4514 55.9542 56.6667 -64.7212 179.0967 174.8473 53.4594 -62.7226 -67.9773 170.6349 54.4528 -57.5847 -179.998 63.5045 66.4586 -55.9547 -172.4522 -176.0859 61.5008 -54.9967 55.1296 176.7887 -66.3934 176.912 -61.4289 55.389 -66.054 55.6051 172.423 -55.5668 -177.2418 65.9116 65.4275 -56.2475 -173.0941 -177.4048 60.9201 -55.9264 -55.1315 66.3902 -176.7905 66.0509 -172.4274 -55.6081 -176.9162 -55.3945 61.4248 55.5761 -65.9014 177.2507 177.4131 55.9356 -60.9123 -65.4183 173.1043 56.2564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 19701 NPrTT= 96695 LenC2= 17201 LenP2D= 52326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.36D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00441 0.00491 0.00498 0.00517 0.00536 0.00539 0.00585 0.00611 0.00707 0.00725 0.00803 0.00869 0.00956 0.01207 0.01363 0.01437 0.01787 0.01840 0.02147 0.02163 0.02671 0.02843 0.02877 0.03974 0.03984 0.04154 0.04283 0.04297 0.04408 0.04440 0.04887 0.04891 0.04971 0.04994 0.05014 0.05393 0.05508 0.05543 0.05835 0.05845 0.05952 0.06037 0.06056 0.06374 0.06510 0.06610 0.06611 0.06668 0.06792 0.06861 0.07344 0.07925 0.07927 0.07956 0.07957 0.07964 0.07970 0.08366 0.08408 0.08753 0.08776 0.08967 0.08992 0.09079 0.09107 0.09176 0.09406 0.09499 0.09585 0.09610 0.11123 0.11963 0.11971 0.12255 0.12320 0.13064 0.13227 0.15021 0.15131 0.15455 0.15767 0.15857 0.15938 0.16001 0.16043 0.17833 0.18036 0.18467 0.21040 0.21101 0.21171 0.22022 0.22046 0.24979 0.25088 0.25123 0.27320 0.27509 0.27552 0.28095 0.28242 0.28292 0.28353 0.28710 0.28761 0.30039 0.30668 0.31002 0.31236 0.31282 0.31465 0.31507 0.31558 0.31622 0.31660 0.31704 0.31729 0.31871 0.31906 0.31944 0.32086 0.32221 0.32249 0.32295 0.32359 0.32385 0.32419 0.32425 0.32472 0.32473 0.32792 0.32793 0.32805 0.32817 0.32951 0.32964 0.32967 0.33077 0.33102 0.33103 0.33106 0.33126 0.33139 0.33190 0.33217 0.33306 0.33453 0.33648 0.35167 0.36678 0.47894 0.48895 RFO step: Lambda=-1.24677582D-07. 1 2 3 0.00204120 0.00000139 0.00000000 0.00000072 0.00000015 0.00000015 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 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 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 3.30099 2.79372 2.81281 2.80485 2.79341 2.81274 2.80480 2.79008 2.79291 2.62541 2.79036 2.79254 2.62529 2.77120 2.77144 2.78304 2.09712 2.09852 2.09850 2.09706 2.91210 2.11482 2.08641 2.91595 2.09280 2.11899 2.91209 2.08641 2.11484 2.91596 2.11898 2.09278 2.92229 2.09172 2.09307 2.92297 2.09317 2.09240 2.92230 2.09308 2.09172 2.92296 2.09239 2.09318 2.09129 2.09759 2.09759 2.09128 2.08738 2.12629 2.12620 2.08736 2.11440 2.08608 2.08606 1.96831 1.96779 1.95915 1.96828 1.96855 1.95939 1.99812 2.14221 2.14282 1.99844 2.14240 2.14232 1.90766 1.97982 1.97993 1.93799 1.87589 1.98988 1.90165 1.85477 1.90232 1.93789 1.99013 1.87606 1.85457 1.90157 1.90227 1.92792 1.93273 1.88728 1.91171 1.93396 1.86941 1.93099 1.89388 1.94374 1.92291 1.89919 1.87234 1.92808 1.88726 1.93255 1.93398 1.91159 1.86955 1.93087 1.94393 1.89385 1.89918 1.92292 1.87231 1.93236 1.90813 1.90088 1.93021 1.91347 1.87775 1.93310 1.89830 1.90898 1.91127 1.93168 1.87942 1.93234 1.90090 1.90812 1.91351 1.93022 1.87771 1.93310 1.90904 1.89826 1.93171 1.91116 1.87948 1.92490 1.93168 1.90599 1.92722 1.90625 1.86666 1.92489 1.90602 1.93169 1.90626 1.92718 1.86666 1.91657 1.85899 1.90713 1.91943 1.95494 1.90424 1.91648 1.90744 1.85887 1.95471 1.91920 1.90462 2.13033 2.13032 2.02253 1.98302 1.90883 1.90882 1.88718 1.88726 1.88631 1.25700 -2.94783 -0.83735 -2.78491 -0.70656 1.40392 -3.00555 1.15664 -0.88654 1.03188 -1.08912 -3.13230 3.00915 0.89765 -1.15939 -1.02801 -3.13951 1.08664 -1.26050 0.83370 2.94440 2.78046 -1.40853 0.70217 3.00469 0.88557 -1.15766 -1.03150 3.13256 1.08933 -3.00856 1.15995 -0.89714 1.02778 -1.08689 3.13920 1.04850 -1.01432 -3.06172 -2.08554 2.13483 0.08743 -2.64643 -0.56868 1.48607 0.48760 2.56535 -1.66308 0.03730 -3.10521 -3.09611 0.04457 -1.04655 3.06354 1.01635 2.08779 -0.08530 -2.13249 2.64354 -1.48910 0.56618 -0.49081 1.65974 -2.56816 -0.03593 3.10658 3.09782 -0.04285 -1.01010 -3.05033 1.11221 3.04469 1.00447 -1.11618 1.01176 -1.11073 3.05165 -3.04310 1.11760 -1.00320 1.09510 -1.01514 -3.07775 -1.09518 3.07777 1.01516 -0.98359 -3.11434 1.12158 1.14979 -0.98095 -3.02822 -3.07471 1.07773 -0.96954 0.97614 -1.12512 3.10979 3.07033 0.96907 -1.07921 -1.16467 3.01725 0.96897 0.98321 -1.12201 3.11395 3.07442 0.96919 -1.07803 -1.14997 3.02798 0.98076 -0.97624 -3.10996 1.12487 1.16473 -0.96899 -3.01735 -3.07031 1.07915 -0.96920 0.94704 3.08488 -1.14785 3.06481 -1.08054 0.96992 -1.15063 0.98720 3.03766 -0.94196 -3.08241 1.15278 1.15157 -0.98889 -3.03688 -3.06229 1.08044 -0.96755 -0.94702 1.14790 -3.08481 1.15070 -3.03757 -0.98710 -3.06476 -0.96985 1.08063 0.94225 -1.15253 3.08268 3.06267 0.96789 -1.08008 -1.15116 3.03725 0.98928 -0.00002 0.00003 0.00003 0.00002 0.00004 0.00004 0.00001 -0.00004 0.00005 -0.00003 -0.00003 0.00006 -0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 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-0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00009 0.00012 0.00003 0.00008 -0.00004 -0.00003 0.00014 0.00012 -0.00005 0.00015 0.00012 -0.00008 0.00012 0.00009 -0.00021 -0.00001 0.00004 -0.00002 -0.00009 0.00037 0.00034 -0.00004 -0.00001 -0.00009 0.00014 -0.00009 0.00009 0.00000 -0.00018 0.00007 -0.00012 0.00012 0.00012 0.00001 -0.00003 -0.00005 -0.00005 0.00005 0.00007 -0.00001 0.00004 -0.00004 0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00007 -0.00006 0.00003 -0.00001 -0.00003 0.00006 -0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00006 0.00003 -0.00001 -0.00002 -0.00007 -0.00001 0.00008 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00003 0.00000 -0.00001 -0.00006 0.00008 0.00000 -0.00002 -0.00006 0.00004 -0.00001 0.00006 0.00001 -0.00007 -0.00003 -0.00003 0.00006 0.00006 0.00003 -0.00005 0.00005 0.00001 -0.00011 0.00007 0.00009 -0.00002 -0.00005 -0.00007 0.00007 -0.00003 -0.00001 -0.00007 0.00008 0.00006 0.00002 0.00003 -0.00009 -0.00010 0.00008 -0.00097 -0.00083 -0.00077 -0.00082 -0.00068 -0.00062 0.00032 0.00039 0.00036 0.00008 0.00016 0.00012 -0.00028 -0.00034 -0.00034 -0.00003 -0.00010 -0.00009 0.00072 0.00044 0.00052 0.00059 0.00031 0.00039 -0.00038 -0.00046 -0.00047 -0.00015 -0.00022 -0.00023 0.00033 0.00041 0.00041 0.00009 0.00016 0.00016 -0.00019 -0.00024 -0.00038 -0.00099 -0.00104 -0.00117 -0.00042 -0.00042 -0.00034 0.00038 0.00038 0.00046 -0.00059 0.00101 -0.00145 0.00014 -0.00088 -0.00058 -0.00071 0.00005 0.00035 0.00022 0.00164 0.00161 0.00154 0.00071 0.00068 0.00061 -0.00014 -0.00174 0.00086 -0.00073 -0.00036 -0.00032 -0.00035 -0.00103 -0.00099 -0.00102 -0.00019 -0.00018 -0.00016 0.00050 0.00051 0.00053 0.00021 0.00027 0.00014 -0.00026 -0.00021 -0.00033 -0.00006 -0.00006 -0.00011 -0.00012 -0.00012 -0.00017 -0.00003 -0.00004 -0.00009 -0.00001 0.00006 -0.00002 0.00006 0.00013 0.00005 0.00007 0.00014 0.00006 0.00008 0.00013 0.00008 0.00011 0.00015 0.00010 0.00015 0.00019 0.00014 0.00000 0.00001 -0.00006 -0.00007 -0.00006 -0.00014 -0.00008 -0.00007 -0.00015 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00002 0.00005 0.00008 0.00005 0.00006 -0.00003 0.00002 0.00002 -0.00006 0.00007 0.00007 -0.00001 0.00006 -0.00001 0.00000 0.00001 -0.00006 -0.00005 0.00007 0.00000 0.00001 -0.00009 0.00000 -0.00008 -0.00011 -0.00002 -0.00010 -0.00006 0.00003 -0.00005 3.30102 2.79376 2.81285 2.80486 2.79344 2.81277 2.80481 2.79000 2.79295 2.62533 2.79029 2.79263 2.62519 2.77108 2.77125 2.78286 2.09714 2.09854 2.09851 2.09710 2.91205 2.11482 2.08640 2.91596 2.09278 2.11905 2.91205 2.08640 2.11485 2.91598 2.11904 2.09277 2.92230 2.09172 2.09306 2.92300 2.09317 2.09235 2.92231 2.09306 2.09172 2.92300 2.09235 2.09317 2.09126 2.09759 2.09759 2.09125 2.08740 2.12638 2.12631 2.08739 2.11448 2.08604 2.08603 1.96845 1.96791 1.95910 1.96843 1.96868 1.95931 1.99825 2.14230 2.14261 1.99843 2.14244 2.14230 1.90757 1.98020 1.98027 1.93795 1.87588 1.98979 1.90179 1.85469 1.90242 1.93789 1.98995 1.87613 1.85445 1.90169 1.90239 1.92793 1.93270 1.88723 1.91166 1.93401 1.86948 1.93098 1.89392 1.94369 1.92295 1.89917 1.87233 1.92808 1.88724 1.93253 1.93405 1.91153 1.86958 1.93086 1.94389 1.89390 1.89914 1.92295 1.87230 1.93236 1.90813 1.90086 1.93021 1.91344 1.87781 1.93312 1.89829 1.90896 1.91121 1.93167 1.87950 1.93233 1.90088 1.90812 1.91349 1.93022 1.87776 1.93312 1.90901 1.89826 1.93171 1.91110 1.87956 1.92489 1.93166 1.90593 1.92726 1.90623 1.86672 1.92490 1.90595 1.93166 1.90623 1.92724 1.86672 1.91660 1.85893 1.90718 1.91944 1.95483 1.90432 1.91657 1.90742 1.85881 1.95464 1.91927 1.90459 2.13032 2.13025 2.02262 1.98308 1.90885 1.90885 1.88709 1.88716 1.88640 1.25604 -2.94866 -0.83812 -2.78573 -0.70724 1.40330 -3.00523 1.15703 -0.88618 1.03196 -1.08896 -3.13218 3.00887 0.89730 -1.15973 -1.02804 -3.13961 1.08655 -1.25978 0.83414 2.94492 2.78105 -1.40822 0.70256 3.00431 0.88512 -1.15813 -1.03165 3.13234 1.08909 -3.00822 1.16036 -0.89673 1.02787 -1.08673 3.13936 1.04831 -1.01457 -3.06209 -2.08652 2.13379 0.08626 -2.64685 -0.56910 1.48574 0.48799 2.56573 -1.66262 0.03672 -3.10420 -3.09756 0.04471 -1.04743 3.06296 1.01564 2.08784 -0.08495 -2.13227 2.64518 -1.48750 0.56772 -0.49009 1.66041 -2.56756 -0.03607 3.10484 3.09869 -0.04358 -1.01047 -3.05065 1.11187 3.04366 1.00348 -1.11719 1.01157 -1.11091 3.05150 -3.04259 1.11810 -1.00267 1.09531 -1.01487 -3.07761 -1.09544 3.07756 1.01483 -0.98365 -3.11440 1.12147 1.14968 -0.98107 -3.02839 -3.07474 1.07769 -0.96963 0.97614 -1.12506 3.10977 3.07039 0.96920 -1.07916 -1.16460 3.01739 0.96903 0.98330 -1.12189 3.11403 3.07452 0.96934 -1.07793 -1.14983 3.02817 0.98090 -0.97624 -3.10994 1.12481 1.16466 -0.96905 -3.01748 -3.07039 1.07908 -0.96935 0.94701 3.08488 -1.14783 3.06477 -1.08054 0.96994 -1.15061 0.98726 3.03774 -0.94190 -3.08235 1.15275 1.15158 -0.98887 -3.03695 -3.06222 1.08052 -0.96756 -0.94696 1.14789 -3.08481 1.15071 -3.03763 -0.98714 -3.06469 -0.96984 1.08064 0.94215 -1.15253 3.08260 3.06256 0.96788 -1.08018 -1.15122 3.03728 0.98922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.007585 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.738524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 21 7 9 10 8 11 12 7 19 21 8 20 21 19 20 22 23 24 25 26 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 17 37 38 18 39 40 18 41 42 43 44 45 46 47 48 49 50 51 52 53 1.7468 1.4784 1.4885 1.4843 1.4782 1.4884 1.4842 1.4764 1.4779 1.3893 1.4766 1.4777 1.3892 1.4665 1.4666 1.4727 1.1098 1.1105 1.1105 1.1097 1.541 1.1191 1.1041 1.5431 1.1075 1.1213 1.541 1.1041 1.1191 1.5431 1.1213 1.1075 1.5464 1.1069 1.1076 1.5468 1.1077 1.1072 1.5464 1.1076 1.1069 1.5468 1.1072 1.1077 1.1067 1.11 1.11 1.1067 1.1046 1.1252 1.1251 1.1046 1.1189 1.1039 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 A108 7 7 9 8 8 11 7 7 19 8 8 20 19 19 20 2 2 2 4 4 23 3 3 3 5 5 25 2 2 2 13 13 27 2 2 2 14 14 29 3 3 3 15 15 31 3 3 3 16 16 33 9 9 9 17 17 35 10 10 10 17 17 37 11 11 11 18 18 39 12 12 12 18 18 41 13 13 13 14 14 43 15 15 15 16 16 45 4 4 4 6 6 47 5 5 5 6 6 49 1 1 4 6 6 6 51 51 52 2 2 2 3 3 3 4 4 4 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 9 10 10 11 12 12 19 21 21 20 21 21 20 22 22 4 23 24 23 24 24 5 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 18 41 42 41 42 42 14 43 44 43 44 44 16 45 46 45 46 46 6 47 48 47 48 48 6 49 50 49 50 50 4 5 5 51 52 53 52 53 53 112.7758 112.7462 112.2511 112.774 112.7897 112.2646 114.484 122.7397 122.7748 114.5024 122.7502 122.746 109.3008 113.4356 113.4419 111.0387 107.4807 114.0115 108.9567 106.2706 108.995 111.0329 114.0262 107.4901 106.2589 108.9517 108.9923 110.4618 110.7372 108.1333 109.533 110.8075 107.1094 110.6378 108.5113 111.3678 110.1746 108.8155 107.277 110.4706 108.1319 110.7272 110.809 109.5262 107.1174 110.631 111.3787 108.5093 108.8148 110.175 107.2754 110.716 109.3281 108.9125 110.5927 109.6335 107.5871 110.7584 108.7645 109.3767 109.5079 110.6772 107.6827 110.7147 108.9137 109.3274 109.6361 110.5933 107.5847 110.7586 109.3797 108.7623 110.6791 109.5016 107.6862 110.2885 110.6769 109.2053 110.4216 109.2199 106.952 110.2883 109.2068 110.6775 109.2205 110.4194 106.9518 109.8113 106.512 109.2705 109.9753 112.0096 109.1052 109.806 109.2882 106.5052 111.9966 109.9621 109.1265 122.0589 122.0584 115.8827 113.6185 109.3682 109.3674 108.1273 108.1321 108.0777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 19 19 19 21 21 21 7 7 7 21 21 21 7 7 19 19 20 20 20 21 21 21 8 8 8 21 21 21 8 8 20 20 20 20 20 22 22 22 19 19 19 22 22 22 19 19 19 20 20 20 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 19 19 19 19 19 19 21 21 21 21 8 8 8 8 8 8 20 20 20 20 20 20 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 4 23 24 4 23 24 13 27 28 13 27 28 14 29 30 14 29 30 5 25 26 5 25 26 15 31 32 15 31 32 16 33 34 16 33 34 2 23 24 2 23 24 6 47 48 6 47 48 1 5 1 5 3 25 26 3 25 26 6 49 50 6 49 50 1 4 1 4 4 47 48 4 47 48 5 49 50 5 49 50 51 52 53 51 52 53 17 35 36 17 35 36 17 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 18 41 42 18 41 42 18 41 42 14 43 44 14 43 44 14 43 44 13 43 44 13 43 44 13 43 44 16 45 46 16 45 46 16 45 46 15 45 46 15 45 46 15 45 72.0211 -168.8983 -47.9768 -159.5637 -40.4831 80.4384 -172.2051 66.2707 -50.7949 59.1222 -62.4019 -179.4675 172.4115 51.4314 -66.4283 -58.9004 -179.8804 62.2598 -72.2214 47.7674 168.7015 159.3084 -80.7028 40.2313 172.1562 50.7396 -66.3292 -59.1009 179.4826 62.4138 -172.3776 66.4604 -51.4026 58.8876 -62.2744 179.8627 60.0746 -58.1163 -175.4234 -119.4925 122.3166 5.0096 -151.6292 -32.5829 85.1457 27.9377 146.9839 -95.2874 2.1372 -177.9152 -177.3941 2.5534 -59.9631 175.528 58.2328 119.6216 -4.8873 -122.1824 151.4636 -85.3194 32.4399 -28.1211 95.0959 -147.1449 -2.0585 177.9939 177.4922 -2.4554 -57.8747 -174.7709 63.7252 174.448 57.5517 -63.9522 57.9697 -63.6402 174.8468 -174.3565 64.0336 -57.4794 62.7444 -58.1635 -176.342 -62.7491 176.343 58.1645 -56.3557 -178.4383 64.2618 65.8784 -56.2043 -173.5042 -176.1679 61.7495 -55.5504 55.929 -64.4647 178.1777 175.9171 55.5234 -61.8342 -66.7307 172.8757 55.518 56.334 -64.2866 178.4161 176.1511 55.5305 -61.7668 -65.8887 173.4907 56.1935 -55.9343 -178.1874 64.4503 66.7341 -55.5191 -172.8813 -175.9159 61.831 -55.5312 54.2613 176.7504 -65.7671 175.6006 -61.9103 55.5722 -65.9264 56.5627 174.0452 -53.9701 -176.6091 66.0495 65.9798 -56.6591 -174.0006 -175.4562 61.9048 -55.4366 -54.26 65.7699 -176.7466 65.9301 -174.0399 -56.5565 -175.598 -55.568 61.9154 53.9867 -66.035 176.6247 175.478 55.4562 -61.884 -65.9567 174.0216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-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 0 294.26969999999983 AuxInfo=1/0/N:22,17,18,13,14,15,16,9,10,11,12,19,20,7,8,21,6,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(20,21)/CRV:16.3,22.1/rA:53S1NNNNNCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s2;s2;s3;s3;s9;s10;s11;s12;s13s14;s15s16;s4s6;s5s6;s1s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4019211 0.1406877 0.1337049 -13.98681 -9.98650 -9.95930 -9.95928 -9.94657 -9.94650 -9.92455 -9.91369 -9.91365 -9.90150 -9.90149 -9.88583 -9.88581 -9.88334 -9.88333 -9.88081 -9.88080 -7.60072 -5.62464 -5.61577 -5.61187 -0.91483 -0.85614 -0.84083 -0.82193 -0.80754 -0.71636 -0.71109 -0.67954 -0.67163 -0.67149 -0.64776 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-0.35217 -0.12108 0.31667 -1.05185 -0.54036 -0.25035 0.33856 0.15379 0.38615 -0.04912 0.09934 0.12961 0.73452 -0.30813 0.02413 -0.24607 -0.03025 -0.00950 -0.07818 -0.04373 0.02625 -0.11977 0.01966 0.18778 0.11883 0.06867 0.07136 0.08175 0.00497 -0.02069 0.00672 -0.02551 -0.02909 0.02348 0.00581 -0.04991 -0.09636 -0.03524 -0.08552 -0.02776 -0.04093 -0.00579 0.02014 -0.00687 -0.00184 -0.00364 -0.00449 -0.00612 0.04055 -0.00716 0.00909 0.00285 -0.00158 -0.00500 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 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 53 H 1S 2S 1 0.0085 -1.8699 3.6563 4.1067 -127.1326 -134.5449 -151.2234 0.0162 -0.0631 -3.1769 10.5010 3.0887 -13.5897 0.0162 -0.0631 -3.1769 -0.2620 -18.4266 101.7392 0.0537 -0.5914 -3.4685 0.2986 -7.2667 28.8167 -0.0796 -8249.7152 -2129.1633 -1703.1057 -3.3588 6.3447 -4.1585 -40.4710 6.8628 -56.6920 -1747.9341 -1664.8410 -624.0548 10.5943 2.4223 -1.6503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.26969999999983 AuxInfo=1/0/N:22,17,18,13,14,15,16,9,10,11,12,19,20,7,8,21,6,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(20,21)/CRV:16.3,22.1/rA:53S1NNNNNCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s2;s2;s3;s3;s9;s10;s11;s12;s13s14;s15s16;s4s6;s5s6;s1s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4289171 0.1273615 0.1253081 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= 280 280 280 280 280 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 19701 NPrTT= 96695 LenC2= 16983 LenP2D= 51638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.41D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 277 277 277 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1298.42569636226 -1298.55393121167 -0.128234849414 -1298.75783970911 -0.203908497442 -1298.74724369396 0.010596015151 -1298.77319620403 -0.025952510063 -1298.77484157956 -0.001645375538 -1298.77491347374 -0.000071894171 -1298.77492307913 -0.000009605398 -1298.77481083048 0.000112248658 -1298.77481447954 -0.000003649066 -1298.77481393601 0.000000543533 -1298.77481472197 -0.000000785957 -1298.77481475614 -0.000000034175 -1298.77481475697 -0.000000000833 -1298.77481475703 -0.000000000057 -1298.77481475701 0.000000000018 -1298.77481476 16 1.293006733438e+03 -7.327852003520e+03 2.592465912103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 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. 3.33214661e-03 -7.35687530e-01 1.43849236e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000112431 0.019974103 -0.024971102 -0.001873872 -0.000449137 -0.015539720 0.001681650 -0.000294041 -0.015474396 -0.009349593 0.006606824 0.016686347 0.009516106 0.006708496 0.016661325 -0.000043066 -0.014676318 -0.008441765 -0.002971291 -0.007975889 0.007898806 0.003163235 -0.008029975 0.007800545 0.006654002 -0.005454410 0.007439705 0.002951266 -0.007370566 0.009129129 -0.006560546 -0.005613428 0.007442331 -0.002784620 -0.007491774 0.009099170 0.004667283 0.002641924 0.002855224 -0.005903643 -0.002227942 -0.000049009 -0.004671111 0.002581827 0.002914036 0.005896430 -0.002160759 -0.000130108 -0.002847200 0.004680862 0.003496335 0.002844914 0.004662063 0.003494711 0.001165920 0.007133240 0.001077827 -0.001117192 0.007053183 0.000974675 0.000056746 -0.010869059 -0.008396270 0.000028155 0.016313660 0.000885417 0.000325221 0.006042419 0.002913741 0.005545370 -0.002991582 0.008919998 -0.005511541 -0.003075575 0.008955627 -0.000339077 0.006040263 0.002901966 -0.001947499 -0.000351861 -0.003073061 -0.004647684 0.000165576 -0.002575786 0.001787564 0.001515439 -0.000649328 0.001214531 0.002767249 -0.003344334 0.004614951 0.000204815 -0.002625093 0.001908619 -0.000264843 -0.003115010 -0.001308461 0.002791278 -0.003299654 -0.001806882 0.001506865 -0.000624301 0.001109164 0.001186858 -0.001091599 -0.000584960 -0.001383494 -0.000793266 0.001686093 -0.000440060 -0.000800709 -0.001704822 0.000112860 -0.001530789 0.000605997 -0.001383120 -0.000808002 -0.001132195 0.001185247 -0.001064458 0.001686261 0.000136411 -0.001550207 -0.001663445 -0.000466062 -0.000786449 -0.000745606 0.000590958 0.001077325 0.000455318 -0.000187687 -0.002489419 -0.000482645 -0.000159342 -0.002484165 0.000749265 0.000590777 0.001077343 0.007292989 -0.001538198 -0.010128118 0.002767125 -0.003050346 0.003091516 -0.002776489 -0.003042243 0.003123171 -0.007438614 -0.001395915 -0.010049291 -0.000025602 -0.009268076 -0.002450390 -0.001165672 -0.000790742 -0.000782916 0.001141584 -0.000790753 -0.000797556 0.024971102 0.005730065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1298.78792346544 -1298.78798293040 -0.000059464956 -1298.78821394465 -0.000231014250 -1298.78821606374 -0.000002119089 -1298.78821683775 -0.000000774015 -1298.78821767204 -0.000000834286 -1298.78821794789 -0.000000275850 -1298.78821794914 -0.000000001257 -1298.78821794935 -0.000000000206 -1298.78821794946 -0.000000000106 -1298.78821794939 0.000000000063 -1298.78821795 11 1.293109462253e+03 -7.279997350917e+03 2.568268019027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.004386 -14.028001 -14.027967 -14.006878 -13.985289 -13.985225 -9.993931 -9.958079 -9.958042 -9.945125 -9.945100 -9.926205 -9.915783 -9.915707 -9.903542 -9.903443 -9.888260 -9.888202 -9.886444 -9.886384 -9.883076 -9.883012 -7.606341 -5.630853 -5.621229 -5.617748 -0.921790 -0.863350 -0.849769 -0.827943 -0.813022 -0.716488 -0.710559 -0.679977 -0.672923 -0.672836 -0.652674 -0.651384 -0.608199 -0.600000 -0.563505 -0.556006 -0.555579 -0.546308 -0.537937 -0.492274 -0.485548 -0.480974 -0.475273 -0.456470 -0.441751 -0.440498 -0.422522 -0.419100 -0.409578 -0.404137 -0.400039 -0.393771 -0.388136 -0.386625 -0.378032 -0.374635 -0.365460 -0.363065 -0.357401 -0.353499 -0.352510 -0.350046 -0.340743 -0.336575 -0.324878 -0.324171 -0.318891 -0.307050 -0.296676 -0.296134 -0.295892 -0.277154 -0.276756 -0.269338 -0.269034 -0.266242 -0.265463 -0.197604 -0.182542 -0.176442 -0.166697 -0.164445 -0.145807 -0.018650 0.052440 0.076556 0.084399 0.088567 0.089776 0.093751 0.096442 0.099699 0.102926 0.106453 0.107528 0.109535 0.111913 0.112776 0.123314 0.126639 0.127393 0.133827 0.135829 0.139274 0.142212 0.148085 0.148582 0.150636 0.151130 0.161875 0.163663 0.172632 0.177519 0.177606 0.179169 0.186905 0.191405 0.193254 0.197943 0.198234 0.201478 0.203191 0.206462 0.209290 0.209819 0.210421 0.215260 0.216536 0.217866 0.227876 0.228663 0.228690 0.234660 0.245105 0.245874 0.247745 0.252895 0.254103 0.263278 0.265823 0.289428 0.290333 0.297242 0.300883 0.304922 0.306190 0.313825 0.318079 0.320636 0.322439 0.332656 0.340407 0.343630 0.350469 0.352980 0.355485 0.368721 0.371125 0.372819 0.379215 0.380562 0.394096 0.406500 0.409736 0.425231 0.430856 0.435593 0.436215 0.439894 0.446240 0.456201 0.459511 0.466620 0.472448 0.474506 0.486375 0.491501 0.499225 0.513393 0.524393 0.533309 0.540141 0.548546 0.566116 0.572163 0.592942 0.611232 0.631882 0.633555 0.673441 0.674821 0.677029 0.709775 0.740550 0.768440 0.771680 0.790522 0.814089 0.814361 0.828534 0.834200 0.847624 0.853829 0.855007 0.864836 0.868862 0.897275 0.928479 0.946079 0.952269 0.957159 0.958864 0.975246 0.976290 0.991171 0.999432 1.007762 1.017629 1.018254 1.027607 1.046217 1.056896 1.061791 1.081025 1.094618 1.104397 1.111255 1.111995 1.120846 1.126252 1.128131 1.143872 1.147529 1.160921 1.163031 1.170290 1.170788 1.182001 1.183314 1.197519 1.200351 1.207027 1.220043 1.230152 1.258816 1.264945 1.303006 1.303128 1.368531 1.392575 1.441428 1.442764 1.471271 1.493785 1.517390 1.533129 1.588010 1.588635 5.193531 5.228839 5.267751 7.476408 22.418993 22.475654 22.487501 22.518703 22.568390 22.569666 22.587899 22.591179 22.594367 22.596423 22.630089 22.633777 22.674603 22.675448 22.682287 22.685357 31.515994 31.521831 31.533442 31.550388 31.551527 191.722763 121.096143 22.046039 22.046033 22.048211 22.048742 22.048743 15.960526 15.957801 15.957940 15.958116 15.958189 15.957670 15.958614 15.958611 15.958068 15.958069 15.957857 15.957858 15.958542 15.958542 15.957735 15.957734 18.391338 17.449529 17.465054 17.468179 1.748105 1.775738 1.797365 1.810379 1.859420 1.418739 1.446433 1.709629 1.436336 1.435652 1.578893 1.562353 1.866077 1.618140 1.685573 1.402076 1.405967 1.659032 1.549241 1.331988 1.217573 1.292545 1.341123 1.255818 1.307444 1.112799 1.326786 1.174047 1.200383 1.152376 1.190022 1.180890 1.172917 1.147505 1.067094 1.067186 1.201825 1.168426 1.285210 1.234888 1.282011 1.323503 1.274472 1.215651 1.390047 1.281448 1.360336 1.344707 1.675948 1.133596 1.411121 1.121715 1.136042 1.367854 1.365800 1.348230 1.362448 1.838922 1.692193 1.677960 1.676243 1.776167 1.864440 1.960082 1.542237 1.516742 1.611253 1.306227 1.330455 1.209033 1.420790 1.307290 1.744256 1.302599 1.243336 1.143712 1.240895 1.159449 1.343116 1.325016 1.191279 1.329996 1.216704 1.143529 1.172237 1.217679 1.380236 1.202332 1.346025 1.248709 1.374332 1.404031 1.423921 1.448175 1.667084 1.372721 1.324229 1.550670 1.368089 1.426417 1.484947 1.348690 1.474380 1.237890 1.411866 1.339448 1.239489 1.380056 1.207391 1.449228 1.609706 1.612583 1.428242 1.419671 1.562449 1.747502 1.656219 1.552636 1.502355 1.692812 1.282218 1.313173 1.395371 1.281453 1.494710 2.248010 1.387452 1.582558 1.797280 1.415024 2.090681 1.799531 1.516331 2.118580 1.735398 1.345073 2.008984 1.980249 2.033881 1.689827 1.476123 1.663197 2.159837 2.399145 2.292808 1.978069 2.326395 2.257272 2.614833 2.673938 2.399108 1.813225 2.247740 2.240284 2.079284 2.542678 2.117431 2.349137 2.139632 2.132894 1.860187 2.105569 2.581916 2.460525 1.907401 2.138941 2.238320 2.263441 2.344946 2.334952 2.577964 2.102959 2.202991 2.182368 2.499214 2.412846 2.396504 2.484087 2.682635 2.630124 2.821406 2.752872 2.816259 2.603043 2.934256 2.511069 3.023935 2.868369 2.853485 2.787367 3.013197 2.890282 2.981967 2.926837 2.999327 2.805252 2.823932 3.050853 2.969086 2.724439 2.954502 2.749115 2.753154 2.753920 2.625474 2.609618 2.600597 2.612616 2.690155 2.828260 2.759647 2.738614 2.736122 2.766403 2.704077 2.745392 2.668472 2.666417 2.760094 2.722249 2.833519 2.723245 2.743915 2.735364 2.741199 2.747851 3.137377 2.934971 2.757175 2.861683 2.999719 3.127766 2.941441 4.086210 3.812681 3.783146 3.882710 3.935836 13.856727 13.918631 13.847675 29.750150 57.389225 57.401419 57.407374 57.392461 57.397054 57.398714 57.400492 57.402380 57.411484 57.410910 57.401206 57.402309 57.377565 57.377057 57.379784 57.380487 80.072615 80.073400 80.071887 80.073544 80.073418 495.182873 1.293109462253D+03 PT6788.100S 2017-10-20T11:43:17.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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|53 H 1S|2S 0.74099 1.22743 0.97680 1.00940 1.05108 0.87159 1.80878 1.79688 1.79220 0.21021 0.21238 0.21315 0.81950 0.66280 0.60430 0.94796 0.66987 0.46980 1.15952 0.83074 0.83773 0.77685 0.89278 0.95446 1.12904 0.06309 0.11781 0.34059 1.15952 0.83074 0.83774 0.77696 0.89256 0.95631 1.12730 0.06247 0.12012 0.33882 1.15920 0.83106 0.81912 0.70024 0.94474 1.12060 1.00486 0.07376 0.30717 0.14631 1.15920 0.83106 0.81914 0.70036 0.94464 1.11937 1.00611 0.07269 0.30593 0.14837 1.15952 0.83074 0.84090 0.77433 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0.13188 1.15915 0.83112 0.81719 0.68392 0.95187 1.12592 1.00924 0.07696 0.31308 0.13282 1.15936 0.83089 0.83209 0.74083 0.89912 1.22513 0.90334 0.05024 0.40239 0.06425 1.17435 0.81416 0.73749 0.64365 0.78575 0.91774 0.90707 0.03170 0.17369 0.15176 1.17435 0.81416 0.73750 0.64372 0.78694 0.91745 0.90619 0.03210 0.17366 0.15116 1.17433 0.81420 0.73116 0.63063 0.93164 0.78847 0.91063 0.17413 0.04354 0.14941 1.17434 0.81423 0.73121 0.62819 0.78646 0.93295 0.90607 0.03949 0.19325 0.15783 1.17433 0.81420 0.73117 0.63060 0.93135 0.78872 0.91065 0.17358 0.04372 0.14978 1.17434 0.81423 0.73122 0.62818 0.78652 0.93301 0.90592 0.03940 0.19336 0.15793 1.17429 0.81423 0.72376 0.62383 0.86019 0.91073 0.88869 0.07782 0.16901 0.15591 1.17430 0.81423 0.72423 0.62171 0.90068 0.86846 0.88777 0.15853 0.08662 0.14988 1.17429 0.81423 0.72376 0.62383 0.86016 0.91075 0.88871 0.07770 0.16899 0.15602 1.17430 0.81423 0.72423 0.62168 0.90053 0.86853 0.88785 0.15841 0.08669 0.14989 1.17431 0.81428 0.72415 0.61389 0.86768 0.86860 0.91625 0.09653 0.11508 0.20776 1.17431 0.81428 0.72414 0.61390 0.86769 0.86867 0.91618 0.09652 0.11524 0.20760 1.17434 0.81416 0.73762 0.63853 0.89918 0.90933 0.80473 0.10523 0.16180 0.08239 1.17434 0.81416 0.73761 0.63864 0.89993 0.90945 0.80397 0.10626 0.16187 0.08130 1.17455 0.81429 0.77361 0.45829 0.82256 0.80262 0.87718 0.16721 0.18279 0.12082 1.17427 0.81434 0.73282 0.69369 0.95792 0.91411 0.80914 0.22964 0.19140 0.10288 0.51611 0.27631 0.50254 0.24157 0.50254 0.24159 0.51612 0.27625 0.51076 0.29866 0.51498 0.24377 0.51714 0.27679 0.51088 0.31051 0.51498 0.24379 0.51078 0.29877 0.51089 0.31048 0.51715 0.27679 0.51367 0.29085 0.51242 0.28748 0.51250 0.28932 0.51380 0.29418 0.51241 0.28743 0.51367 0.29083 0.51380 0.29416 0.51249 0.28937 0.51564 0.27187 0.51287 0.29535 0.51287 0.29535 0.51564 0.27185 0.50839 0.22073 0.51041 0.29491 0.51042 0.29479 0.50837 0.22087 0.50886 0.29844 0.51177 0.25521 0.51177 0.25520 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 S N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.100762 -0.091917 -0.092017 -0.101621 -0.101275 -0.107632 -0.337357 -0.337233 -0.348143 -0.364030 -0.348113 -0.364124 -0.398456 -0.386397 -0.398431 -0.386344 -0.398531 -0.398527 -0.327308 -0.327529 -0.193912 -0.620219 0.207574 0.255891 0.255867 0.207634 0.190577 0.241248 0.206068 0.178606 0.241228 0.190456 0.178626 0.206066 0.195479 0.200098 0.198178 0.192025 0.200157 0.195503 0.192045 0.198138 0.212488 0.191781 0.191778 0.212516 0.270880 0.194678 0.194791 0.270761 0.192699 0.233017 0.233026 0.00000 9.86926225e-03 -9.09281464e-01 1.50366376e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0251 -2.3112 3.8219 4.4665 -126.1308 -135.5078 -152.8489 0.0160 -0.0701 -1.5159 12.0317 2.6547 -14.6864 0.0160 -0.0701 -1.5159 0.1480 -30.8409 109.3124 0.1037 -7.2734 1.1914 0.3491 -14.1493 26.1284 -0.0701 -9192.3415 -1880.2636 -1777.4630 -5.9074 8.1441 -6.2780 0.1642 8.3023 -21.8728 -1869.0705 -1846.0110 -596.1907 19.0775 2.8951 -2.3059 0 -1298.7882179 2.739E-9 2.534E-5 8.9452873,1.9737101,-10.9189974,0.0118981,-0.0521208,-1.127031 C01 [X(C16H31N5S1)] 0.0098693 -0.9092815 1.5036638 @ 0.000005660 -0.000036733 0.000003162 -0.000000723 -0.000010499 -0.000008667 -0.000004769 0.000010001 -0.000006109 -0.000064839 0.000047816 -0.000088417 0.000025691 0.000064688 -0.000091097 0.000008686 -0.000093993 0.000058374 0.000059680 -0.000061148 -0.000019146 -0.000050844 -0.000092538 -0.000022045 -0.000000629 0.000033749 0.000023712 -0.000029394 -0.000014568 0.000011723 0.000006636 0.000032391 0.000013894 0.000019957 -0.000016687 0.000012494 0.000012816 0.000007637 -0.000006253 -0.000012996 -0.000010751 -0.000005253 -0.000012094 0.000008285 -0.000004359 0.000014794 -0.000015973 -0.000000948 -0.000023813 0.000019798 0.000018072 0.000027576 0.000020816 0.000017686 0.000038381 0.000011307 -0.000008873 -0.000052224 0.000022822 0.000030274 0.000007109 0.000042898 0.000090739 0.000000687 0.000095435 -0.000003521 -0.000003258 -0.000001875 0.000011777 0.000001597 0.000012434 0.000003848 -0.000004383 0.000015115 0.000012799 0.000011170 -0.000009517 0.000007213 -0.000004074 0.000000320 0.000004296 -0.000002149 -0.000004353 -0.000005613 -0.000000186 0.000000439 -0.000003176 0.000008206 0.000006722 -0.000008799 0.000000418 -0.000001729 -0.000004444 0.000004515 0.000000632 0.000003594 -0.000008015 0.000004366 -0.000009753 0.000001106 -0.000000163 -0.000005404 0.000001290 0.000001505 -0.000006417 -0.000006115 -0.000002355 -0.000011549 0.000006489 0.000004441 0.000002314 0.000014057 0.000002234 -0.000004352 0.000004332 0.000000175 -0.000010075 -0.000000525 0.000001460 -0.000006384 -0.000014533 0.000002580 -0.000004594 -0.000008042 0.000008286 0.000000402 0.000007479 -0.000003830 -0.000007470 0.000007463 -0.000003561 -0.000002920 -0.000007317 -0.000003336 -0.000003455 -0.000010516 -0.000001951 -0.000007681 0.000003009 0.000011998 0.000009889 0.000015674 -0.000029324 0.000012924 -0.000000428 -0.000035622 0.000009485 0.000004468 0.000004875 0.000005646 0.000001040 -0.000021997 0.000014271 0.000003953 -0.000010575 -0.000007037 -0.000002074 -0.000012151 -0.000004778 294.26969999999983 AuxInfo=1/0/N:22,17,18,13,14,15,16,9,10,11,12,19,20,7,8,21,6,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(20,21)/CRV:16.3,22.1/rA:53S1NNNNNCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s2;s2;s3;s3;s9;s10;s11;s12;s13s14;s15s16;s4s6;s5s6;s1s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000191291 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C16H31N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.26969999999983 0 1 AuxInfo=1/0/N:22,17,18,13,14,15,16,9,10,11,12,19,20,7,8,21,6,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(20,21)/CRV:16.3,22.1/rA:53S1NNNNNCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s2;s2;s3;s3;s9;s10;s11;s12;s13s14;s15s16;s4s6;s5s6;s1s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15213.inp" -scrdir="/scratch/" chk=000191291-Freq.chk nprocshared=4 mem=3GB #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 000191291 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000243 0.000067 0.064793 0.023677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.633805e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2119.8316427915 290 664 290 89 89 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 53 53 53 1.00e+00 60 F C16H31N5S 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 0 294.26969999999983 AuxInfo=1/0/N:22,17,18,13,14,15,16,9,10,11,12,19,20,7,8,21,6,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(20,21)/CRV:16.3,22.1/rA:53S1NNNNNCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s2;s2;s3;s3;s9;s10;s11;s12;s13s14;s15s16;s4s6;s5s6;s1s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4289171 0.1273615 0.1253081 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= 19701 NPrTT= 96695 LenC2= 16983 LenP2D= 51638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.41D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 277 277 277 277 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1298.43730446824 -1298.56585155813 -0.128547089886 -1298.76861151358 -0.202759955449 -1298.75919551838 0.009415995201 -1298.78568227733 -0.026486758956 -1298.78805183336 -0.002369556027 -1298.78814519165 -0.000093358291 -1298.78815562741 -0.000010435756 -1298.78821104930 -0.000055421891 -1298.78821527402 -0.000004224721 -1298.78821446641 0.000000807614 -1298.78821573808 -0.000001271678 -1298.78821579032 -0.000000052239 -1298.78821579124 -0.000000000914 -1298.78821579126 -0.000000000027 -1298.78821579134 -0.000000000078 -1298.78821579 16 1.293109433123e+03 -7.279997482311e+03 2.568268190605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274924 IEndB= 274924 NGot= 402653184 MDV= 402479291 LenX= 402479291 LenY= 402394750 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652360 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= 750000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 2.57D+02 8.25D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 4.97D+01 2.65D+00. 159 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 2.73D-01 4.06D-02. 159 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.24D-04 1.20D-03. 74 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.21D-08 9.14D-06. 4 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 9.10D-13 1.03D-07. 1 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 5.04D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 715 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.255 0.010 198.210 -0.014 -12.278 201.676 381.546 0.028 341.323 -0.044 -56.719 364.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9241.800S 2017-10-20T12:22:01.000+02:00 -88.00439 -14.02800 -14.02796 -14.00689 -13.98528 -13.98522 -9.99392 -9.95808 -9.95804 -9.94512 -9.94510 -9.92621 -9.91579 -9.91571 -9.90353 -9.90343 -9.88826 -9.88820 -9.88644 -9.88638 -9.88308 -9.88301 -7.60635 -5.63086 -5.62123 -5.61775 -0.92179 -0.86335 -0.84977 -0.82794 -0.81302 -0.71649 -0.71056 -0.67998 -0.67292 -0.67283 -0.65267 -0.65138 -0.60820 -0.60000 -0.56351 -0.55600 -0.55558 -0.54631 -0.53793 -0.49227 -0.48554 -0.48097 -0.47527 -0.45647 -0.44176 -0.44050 -0.42252 -0.41910 -0.40958 -0.40414 -0.40004 -0.39377 -0.38814 -0.38662 -0.37803 -0.37463 -0.36546 -0.36306 -0.35740 -0.35350 -0.35251 -0.35004 -0.34074 -0.33657 -0.32488 -0.32417 -0.31889 -0.30705 -0.29667 -0.29613 -0.29589 -0.27715 -0.27676 -0.26934 -0.26903 -0.26624 -0.26546 -0.19760 -0.18254 -0.17644 -0.16669 -0.16445 -0.14581 -0.01864 0.05245 0.07655 0.08441 0.08857 0.08978 0.09376 0.09644 0.09971 0.10293 0.10646 0.10753 0.10954 0.11192 0.11278 0.12332 0.12664 0.12740 0.13383 0.13584 0.13929 0.14222 0.14811 0.14858 0.15064 0.15114 0.16188 0.16367 0.17263 0.17752 0.17761 0.17917 0.18690 0.19140 0.19325 0.19795 0.19824 0.20148 0.20319 0.20646 0.20929 0.20982 0.21043 0.21526 0.21653 0.21787 0.22788 0.22867 0.22869 0.23466 0.24512 0.24588 0.24775 0.25289 0.25410 0.26329 0.26582 0.28943 0.29032 0.29725 0.30088 0.30496 0.30619 0.31384 0.31807 0.32065 0.32243 0.33266 0.34043 0.34363 0.35049 0.35298 0.35551 0.36876 0.37114 0.37283 0.37922 0.38056 0.39411 0.40650 0.40975 0.42524 0.43088 0.43560 0.43623 0.43990 0.44625 0.45620 0.45958 0.46666 0.47244 0.47451 0.48637 0.49150 0.49924 0.51340 0.52439 0.53335 0.54013 0.54855 0.56612 0.57216 0.59295 0.61124 0.63187 0.63356 0.67346 0.67481 0.67703 0.70978 0.74057 0.76847 0.77167 0.79049 0.81409 0.81438 0.82856 0.83422 0.84764 0.85382 0.85500 0.86483 0.86885 0.89727 0.92848 0.94608 0.95227 0.95716 0.95888 0.97526 0.97629 0.99117 0.99943 1.00779 1.01764 1.01826 1.02762 1.04624 1.05687 1.06180 1.08103 1.09462 1.10440 1.11126 1.11200 1.12085 1.12627 1.12814 1.14388 1.14754 1.16093 1.16304 1.17029 1.17079 1.18200 1.18333 1.19751 1.20035 1.20702 1.22006 1.23015 1.25883 1.26496 1.30303 1.30316 1.36854 1.39258 1.44143 1.44278 1.47128 1.49381 1.51743 1.53314 1.58803 1.58867 5.19351 5.22884 5.26775 7.47641 22.41900 22.47566 22.48750 22.51870 22.56839 22.56967 22.58790 22.59118 22.59437 22.59642 22.63009 22.63378 22.67461 22.67545 22.68229 22.68536 31.51599 31.52184 31.53344 31.55039 31.55153 191.72276 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 S N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.100661 -0.092016 -0.092112 -0.101768 -0.101425 -0.107787 -0.337294 -0.337192 -0.348007 -0.364116 -0.347989 -0.364208 -0.398357 -0.386148 -0.398312 -0.386098 -0.398705 -0.398708 -0.327233 -0.327461 -0.193785 -0.620193 0.207559 0.255891 0.255871 0.207623 0.190541 0.241232 0.206086 0.178614 0.241217 0.190425 0.178629 0.206085 0.195471 0.200060 0.198108 0.191994 0.200113 0.195492 0.192015 0.198069 0.212494 0.191805 0.191801 0.212523 0.270902 0.194676 0.194788 0.270784 0.192673 0.233013 0.233022 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 S N N N N N C C C C C C C C C C C C C C C C -0.100661 -0.092016 -0.092112 -0.101768 -0.101425 -0.107787 0.126156 0.126301 0.083766 0.020583 0.083653 0.020507 -0.002825 0.003954 -0.002707 0.003986 0.005594 0.005615 0.138345 0.138111 -0.193785 0.038514 0.00000 4.97826511e-03 1.02826513e+00 -1.42530885e+00 2.70254752e+02 9.86218784e-03 1.98209993e+02 -1.40053518e-02 -1.22780307e+01 2.01676393e+02 -14.5107 -0.0010 -0.0004 0.0014 2.7136 8.3919 11.6492 21.4348 34.7684 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5982 21.3353 34.7575 51.1060 54.0994 56.9663 69.0556 101.9419 119.9353 164.1868 165.9386 205.4994 213.8507 221.4391 244.1683 253.9813 254.4953 270.8105 279.9096 286.7077 328.6583 340.9180 363.7643 372.0776 384.6291 386.4547 397.4862 432.3853 443.1467 448.6705 454.6185 511.8455 535.4710 555.3779 579.7813 589.9697 615.8547 689.2266 759.6131 759.8774 805.8786 805.9566 848.5066 849.0840 852.6339 854.0620 879.8210 901.7035 908.6594 913.6371 956.7894 956.9573 982.7214 987.4703 992.5298 1017.9122 1025.7304 1029.7425 1041.1978 1046.6524 1048.8864 1069.6546 1088.4887 1090.0187 1093.8985 1104.7910 1116.3833 1122.9926 1125.0796 1136.3108 1147.0772 1151.5290 1151.9795 1154.3319 1154.6599 1204.8361 1206.1325 1222.7546 1240.0805 1255.2474 1258.1462 1259.7843 1265.9609 1266.0296 1278.7596 1285.9442 1289.2178 1296.7088 1296.9133 1320.9884 1330.4815 1331.0350 1338.7668 1338.8502 1343.4697 1346.3175 1347.0263 1350.1203 1354.6934 1369.5796 1371.4923 1392.1126 1394.7346 1416.1735 1436.7478 1453.1432 1453.5943 1458.8631 1460.5660 1460.5796 1463.3834 1465.8224 1466.5525 1467.3418 1468.1874 1473.3550 1473.6625 1480.7006 1482.9982 1484.2886 1488.6826 1496.3074 2784.2630 2797.1379 2843.8788 2844.1491 2870.0833 2871.3380 2871.9802 2935.6077 2936.3086 2967.4255 2967.4932 2981.3955 2981.4481 2984.5373 2984.7799 2995.2461 2995.6187 3010.6128 3010.7686 3029.3432 3031.0387 3032.0957 3032.1820 3032.8085 3043.5912 3043.6853 3050.3586 3050.6207 3054.5663 3054.8150 3090.2158 3.3513 4.5984 4.7790 2.8445 3.1632 4.2159 5.9509 2.6751 3.1828 3.3963 2.1436 2.9965 1.4454 2.1662 4.9539 2.4682 2.1130 2.4059 2.5162 2.9881 2.5027 1.9935 2.1819 2.8243 1.8441 1.9331 3.9858 3.0747 2.9238 2.9535 2.9689 2.0714 4.6698 1.8693 6.8603 2.6658 6.0352 4.9364 3.5920 3.6865 1.4776 1.4772 2.5937 2.3094 1.4906 1.5734 3.6186 2.8001 2.7034 2.5134 1.3018 1.3020 2.8639 2.5357 2.5378 2.0762 2.2165 1.7664 1.6962 2.1243 2.0502 2.1316 1.3556 1.4374 2.3417 2.5250 1.3611 2.8177 2.6152 2.6490 1.6915 2.0458 1.2848 2.4057 1.7291 1.3013 1.5557 1.5542 2.6701 1.5199 1.2845 3.4297 1.2136 1.2176 1.6710 1.5866 1.3427 1.4891 1.4297 1.5043 1.2923 1.2937 1.4305 1.4265 1.7482 1.4045 1.4307 1.4181 1.6197 1.3635 1.3458 1.3378 1.3922 1.4217 1.2665 1.0951 1.0923 1.1270 1.0872 1.0895 1.0883 1.0539 1.1025 1.0904 1.1292 1.0791 1.0870 1.3575 1.1002 1.3043 1.2570 1.1254 1.0702 1.0693 1.0703 1.0703 1.0572 1.0704 1.0698 1.0577 1.0580 1.0620 1.0620 1.0627 1.0627 1.0613 1.0613 1.1036 1.1034 1.0872 1.0873 1.0865 1.0735 1.0963 1.0954 1.0912 1.1024 1.1024 1.0949 1.0964 1.0986 1.0969 1.1014 0.0002 0.0012 0.0034 0.0044 0.0055 0.0081 0.0167 0.0164 0.0270 0.0539 0.0348 0.0746 0.0389 0.0626 0.1740 0.0938 0.0806 0.1040 0.1162 0.1447 0.1593 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