Gaussian 09 GINC-KIMIK2034 CBGUSER 000200544 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 375.6999999999997 0 1 AuxInfo=1/0/N:28,27,20,19,12,14,18,17,23,25,11,7,8,9,10,15,22,21,16,13,26,24,1,5,6,4,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57ClOOONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s6;s12;s2s14;s1s13;s13;s16;s17;s18s19;s2;s21;s21;s3s22;s23;s4s24s25;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s18;s19;s20;s22;s23;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8645.inp" -scrdir="/scratch/" chk=000200544.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200544 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 35 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 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 34.9688527 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 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 3 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R59 1 2 2 3 3 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 14 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 27 27 27 28 28 28 16 15 21 24 27 26 28 7 8 11 9 10 13 9 29 30 10 31 32 33 34 35 36 12 37 38 14 39 40 16 17 15 41 42 43 44 18 19 45 20 46 20 47 48 22 23 24 49 25 50 26 26 51 52 53 54 55 56 57 1.7233 1.4619 1.3768 1.3699 1.4507 1.3833 1.4465 1.5011 1.5008 1.5006 1.4983 1.5017 1.4413 1.5432 1.1109 1.1123 1.5411 1.1127 1.111 1.1124 1.1112 1.1104 1.1126 1.5391 1.1109 1.1123 1.5304 1.1095 1.1074 1.4123 1.4083 1.5275 1.1093 1.1093 1.1028 1.1027 1.3954 1.3964 1.0884 1.3978 1.0907 1.398 1.0898 1.0882 1.4182 1.39 1.3845 1.0849 1.4113 1.0826 1.4389 1.3841 1.0872 1.0979 1.0936 1.0936 1.0981 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 24 26 7 7 8 9 9 10 5 5 5 9 9 29 5 5 5 10 10 31 6 6 6 7 7 33 6 6 6 8 8 35 5 5 5 12 12 37 11 11 11 14 14 39 6 6 16 12 12 12 15 15 41 2 2 2 14 14 43 1 1 13 13 13 19 16 16 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 3 3 22 23 23 26 4 4 24 3 3 3 52 52 53 4 4 4 55 55 56 2 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 21 27 28 8 11 11 10 13 13 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 14 39 40 39 40 40 16 17 17 15 41 42 41 42 42 14 43 44 43 44 44 13 18 18 19 45 45 20 46 46 20 47 47 19 48 48 22 23 23 24 49 49 25 50 50 22 26 26 26 51 51 24 25 25 52 53 54 53 54 54 55 56 57 56 57 57 117.9167 117.1907 116.6681 109.4784 110.7232 111.1818 110.1511 114.9255 113.1914 109.2862 108.3982 112.9176 108.991 109.5693 107.5941 109.3429 112.8885 108.3774 109.5357 109.2325 107.3876 108.3833 112.8853 108.6257 109.5267 109.4308 107.9446 108.5383 109.5097 111.8396 109.5941 109.9672 107.3716 108.7184 113.1927 108.8041 110.4238 109.172 106.442 110.8497 109.124 110.093 110.6601 110.3973 105.5818 118.0241 123.94 117.9274 110.8589 110.9287 110.962 109.3691 109.3916 105.1662 102.6241 108.6661 108.5871 112.8743 112.9378 110.6965 120.4096 117.9686 121.617 120.5496 120.128 119.321 119.4836 120.1056 120.409 120.5956 119.5688 119.8348 119.8243 119.9017 120.2739 111.8755 125.7837 122.3408 118.1917 118.7201 123.0882 118.8855 122.2241 118.8904 126.4363 113.3082 120.2555 120.2246 118.6634 121.1119 112.7595 127.1387 120.1018 101.4504 110.3522 110.3498 111.1219 111.1239 111.9748 101.452 110.5596 110.5447 110.9078 110.9068 112.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 15 15 27 27 24 24 24 28 28 26 26 26 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 6 6 17 17 6 6 16 16 12 12 12 41 41 41 42 42 42 1 1 13 13 13 13 45 45 16 16 46 46 17 17 47 47 2 2 23 23 2 2 22 22 21 21 49 49 21 21 50 50 3 3 22 22 23 23 51 51 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 15 21 21 24 24 27 27 27 26 26 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 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 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 14 43 44 22 23 22 26 52 53 54 24 25 55 56 57 9 29 30 9 29 30 10 31 32 10 31 32 12 37 38 12 37 38 7 33 34 7 33 34 8 35 36 8 35 36 16 17 16 17 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 1 18 1 18 19 45 19 45 2 43 44 2 43 44 2 43 44 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 48 24 49 24 49 25 50 25 50 3 26 3 26 26 51 26 51 4 25 4 25 4 24 4 24 -179.7604 -60.017 60.4588 -179.951 0.0365 0.0262 -179.9714 179.9795 62.1211 -62.1608 -179.6839 0.3571 179.8495 62.148 -62.4565 -60.7073 -179.3751 61.5155 176.3643 57.6965 -61.4129 60.535 -61.6657 179.5141 -176.8091 60.9901 -57.8301 -158.5711 78.3346 -39.7764 79.4938 -43.6004 -161.7115 -61.156 60.3505 -179.9683 169.5646 -68.9288 50.7523 61.0457 -179.346 -60.4486 -168.7438 -49.1356 69.7618 -152.6798 23.4483 79.5588 -104.3131 60.4686 -63.0815 178.7707 178.7668 55.2166 -62.9311 -63.7424 172.7075 54.5597 -60.0959 -179.6513 62.5401 64.0941 -55.4613 -173.2699 -178.5434 61.9012 -55.9074 175.5242 53.4065 -62.0341 -59.7336 178.1487 62.7081 56.9609 -65.1568 179.4026 -179.3135 -57.5977 58.9193 -58.0969 63.6189 -179.8641 58.422 -179.8622 -63.3453 -2.5734 176.6074 -178.9381 0.2427 -175.8931 4.5427 0.2385 -179.3257 -178.5983 64.6282 -61.8885 58.7761 -57.9973 175.4859 -55.9155 -172.689 60.7943 178.7637 -0.7516 -0.4364 -179.9517 -0.5263 179.792 179.0414 -0.6403 0.1467 -179.7256 179.6604 -0.2118 0.3299 -179.7983 -179.9892 -0.1174 179.9935 -0.0161 0.0055 179.9958 -179.9859 0.0376 0.0005 -179.9761 179.9942 -0.0084 0.0043 -179.9983 -0.0034 179.9967 179.9739 -0.0259 0.0411 -179.9966 -179.9566 0.0056 179.9567 0.0004 -0.0434 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 342 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= 26565 NPrTT= 133029 LenC2= 17242 LenP2D= 52048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.08D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00342 0.00400 0.00454 0.00550 0.00603 0.00730 0.00910 0.00933 0.01021 0.01076 0.01313 0.01733 0.01758 0.01818 0.01914 0.01940 0.01984 0.02006 0.02018 0.02043 0.02055 0.02067 0.02078 0.02091 0.02098 0.02112 0.02116 0.02125 0.02130 0.02137 0.02182 0.02191 0.02510 0.02927 0.03578 0.03646 0.04080 0.04303 0.04460 0.04736 0.04831 0.04870 0.05287 0.05355 0.05396 0.05504 0.05745 0.06044 0.06096 0.07679 0.08200 0.08221 0.08645 0.08738 0.08868 0.08901 0.08964 0.09291 0.09712 0.09893 0.09905 0.10595 0.10601 0.11056 0.12081 0.12128 0.12627 0.12826 0.13587 0.14768 0.15354 0.15737 0.15975 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16018 0.16027 0.16125 0.16500 0.17884 0.18545 0.20130 0.20874 0.21752 0.21923 0.21999 0.22136 0.22463 0.22715 0.23206 0.23688 0.24574 0.24863 0.24912 0.25000 0.25033 0.25092 0.26168 0.26818 0.27154 0.28252 0.28753 0.29094 0.29585 0.30032 0.30576 0.31430 0.31780 0.32191 0.32308 0.32325 0.32356 0.32367 0.32415 0.32440 0.32490 0.32500 0.32605 0.32644 0.32666 0.32687 0.32726 0.33115 0.33323 0.33391 0.33598 0.33897 0.33915 0.34338 0.34402 0.34411 0.34426 0.34717 0.34866 0.35021 0.35054 0.35173 0.35365 0.35743 0.36018 0.37231 0.37844 0.38346 0.38850 0.39617 0.40756 0.41550 0.43318 0.43655 0.45381 0.45856 0.46083 0.46711 0.47448 0.47936 0.48444 0.50015 0.50536 0.51549 RFO step: Lambda=-7.47294324D-08. 1 2 3 0.00122998 0.00000104 0.00000000 0.00000039 0.00000019 0.00000019 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 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 3.47063 2.78042 2.66304 2.64302 2.76623 2.65324 2.76229 2.80318 2.80608 2.80425 2.79347 2.81216 2.67701 2.90905 2.09034 2.11620 2.90259 2.11540 2.08675 2.10850 2.08689 2.07875 2.10546 2.91577 2.11929 2.09353 2.92115 2.09303 2.09441 2.69981 2.70221 2.89222 2.09227 2.09208 2.09907 2.09948 2.65551 2.66328 2.06773 2.67221 2.06774 2.66884 2.07042 2.06811 2.68123 2.66176 2.65918 2.06518 2.68181 2.06532 2.71265 2.66020 2.06735 2.07831 2.09338 2.09349 2.07866 2.09479 2.09477 2.04779 2.04337 2.03640 1.91542 1.96084 1.97846 1.94514 2.06710 2.08112 1.93355 1.89733 1.95156 1.89987 1.89387 1.88650 1.92782 1.94403 1.90612 1.90056 1.89615 1.88814 1.91745 1.94892 1.90342 1.89513 1.90337 1.89495 1.92780 1.91598 1.91190 1.91335 1.89996 1.89444 1.97338 1.94975 1.87455 1.91026 1.88942 1.86180 1.95137 1.88560 1.92615 1.92698 1.90700 1.86475 2.14351 2.11990 2.01900 1.95136 1.92164 1.92664 1.89599 1.89975 1.86616 1.86959 1.91517 1.91414 1.93312 1.93806 1.89376 2.10600 2.03186 2.14365 2.13107 2.07118 2.08068 2.09273 2.08261 2.10741 2.10215 2.08399 2.09689 2.07711 2.09285 2.11314 2.00125 2.18149 2.10045 2.10083 2.05749 2.12486 2.07927 2.12374 2.08017 2.17224 2.01972 2.09123 2.11875 2.06971 2.09473 2.02070 2.18665 2.07584 1.83231 1.94354 1.94361 1.91633 1.91619 1.91055 1.83350 1.94553 1.94585 1.91425 1.91416 1.90919 -3.11130 -1.01171 1.06693 3.13346 -0.00682 0.00139 -3.14107 3.13947 1.06674 -1.07111 -3.13623 0.00567 3.13841 1.06641 -1.07271 -1.02812 -3.11500 1.08684 3.03700 0.95012 -1.13122 1.01822 -1.09619 3.10257 -3.05682 1.11195 -0.97248 -2.81994 1.29912 -0.73671 1.27933 -0.88480 -2.92063 -0.98488 1.11887 -3.07012 2.78411 -1.39532 0.69887 0.98450 3.09641 -1.10817 -2.79012 -0.67821 1.40040 -2.76560 0.33174 1.05262 -2.13323 1.00910 -1.12688 3.09437 3.09446 0.95848 -1.10346 -1.13958 3.00763 0.94569 -0.99476 -3.10823 1.10508 1.14528 -0.96819 -3.03806 -3.08512 1.08459 -0.98528 3.05980 0.93598 -1.09696 -1.03777 3.12159 1.08866 0.98516 -1.13866 3.11159 -3.09385 -0.98455 1.07182 -0.99405 1.11526 -3.11156 1.05193 -3.12195 -1.06559 0.05732 3.13457 -3.04238 0.03486 -3.11216 0.05350 -0.01184 -3.12936 -3.13925 1.05583 -1.04957 1.01979 -1.06832 3.10947 -1.00626 -3.09436 1.08342 3.05108 -0.05911 -0.02872 -3.13890 -0.01710 -3.13990 3.10030 -0.02251 -0.00197 -3.13010 3.10776 -0.02036 0.02419 -3.13103 -3.13633 -0.00837 -3.13836 0.00236 0.00198 -3.14049 3.13753 -0.00441 -0.00267 3.13857 3.14116 0.00047 0.00047 -3.14021 0.00093 -3.14070 -3.14032 0.00124 -0.00105 3.14025 3.13971 -0.00217 -3.14044 0.00148 0.00120 -3.14007 -0.00004 0.00002 0.00004 0.00004 0.00001 0.00005 0.00001 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 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-0.00004 0.00011 -0.00004 -0.00002 0.00001 -0.00003 -0.00008 0.00004 0.00006 -0.00003 -0.00002 0.00000 0.00007 -0.00009 0.00007 -0.00001 -0.00006 0.00015 0.00012 -0.00013 -0.00006 -0.00001 0.00017 -0.00017 0.00004 -0.00009 0.00004 0.00013 -0.00009 -0.00004 -0.00008 0.00009 -0.00001 0.00002 -0.00004 0.00002 0.00003 0.00006 -0.00009 0.00012 -0.00012 -0.00001 -0.00001 0.00009 -0.00008 0.00001 0.00004 -0.00005 0.00006 -0.00008 0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00003 -0.00002 0.00004 0.00004 -0.00006 0.00000 0.00004 -0.00002 0.00002 0.00003 -0.00006 -0.00047 -0.00037 -0.00039 -0.00038 -0.00054 0.00009 0.00005 -0.00004 -0.00008 -0.00001 0.00007 0.00008 -0.00004 -0.00008 -0.00001 -0.00014 -0.00019 -0.00024 0.00019 0.00014 0.00009 0.00008 0.00020 0.00010 -0.00037 -0.00026 -0.00035 -0.00056 -0.00065 -0.00055 -0.00019 -0.00028 -0.00018 0.00033 0.00029 0.00041 -0.00073 -0.00078 -0.00066 -0.00030 -0.00016 -0.00023 0.00082 0.00096 0.00089 0.00055 0.00112 -0.00056 0.00000 -0.00007 -0.00008 -0.00001 -0.00004 -0.00005 0.00002 0.00009 0.00009 0.00015 0.00010 -0.00012 0.00009 -0.00005 -0.00026 -0.00005 0.00006 -0.00016 0.00006 -0.00014 -0.00017 -0.00018 -0.00015 -0.00018 -0.00019 -0.00008 -0.00011 -0.00012 -0.00003 0.00002 0.00010 0.00007 0.00013 0.00020 0.00003 0.00009 0.00016 0.00028 0.00018 -0.00026 -0.00036 -0.00024 -0.00007 0.00028 0.00046 0.00008 0.00009 0.00018 0.00008 0.00009 0.00018 0.00001 0.00002 0.00011 0.00003 0.00013 0.00014 0.00023 0.00001 0.00009 -0.00017 -0.00009 0.00018 0.00003 0.00008 -0.00006 -0.00025 -0.00010 -0.00033 -0.00018 -0.00032 -0.00024 -0.00017 -0.00010 0.00037 0.00023 0.00021 0.00007 -0.00002 0.00002 -0.00010 -0.00006 -0.00009 -0.00016 0.00005 -0.00003 0.00014 0.00013 0.00010 0.00010 -0.00007 -0.00006 0.00001 0.00001 3.47035 2.78050 2.66310 2.64307 2.76629 2.65335 2.76236 2.80321 2.80625 2.80432 2.79350 2.81202 2.67707 2.90905 2.09032 2.11620 2.90258 2.11540 2.08673 2.10853 2.08686 2.07875 2.10550 2.91577 2.11930 2.09354 2.92109 2.09304 2.09437 2.69989 2.70224 2.89216 2.09228 2.09206 2.09910 2.09949 2.65554 2.66329 2.06771 2.67215 2.06777 2.66886 2.07041 2.06812 2.68122 2.66180 2.65918 2.06521 2.68182 2.06534 2.71262 2.66023 2.06735 2.07830 2.09339 2.09351 2.07865 2.09481 2.09480 2.04766 2.04332 2.03641 1.91534 1.96058 1.97841 1.94525 2.06744 2.08135 1.93357 1.89733 1.95142 1.89989 1.89385 1.88660 1.92776 1.94395 1.90617 1.90054 1.89618 1.88823 1.91751 1.94893 1.90350 1.89505 1.90324 1.89499 1.92796 1.91608 1.91189 1.91333 1.89983 1.89434 1.97340 1.94967 1.87447 1.91036 1.88946 1.86179 1.95133 1.88571 1.92611 1.92696 1.90702 1.86472 2.14343 2.11993 2.01906 1.95133 1.92162 1.92664 1.89607 1.89966 1.86623 1.86958 1.91511 1.91429 1.93324 1.93793 1.89370 2.10599 2.03203 2.14348 2.13112 2.07109 2.08072 2.09286 2.08252 2.10737 2.10208 2.08408 2.09687 2.07714 2.09281 2.11316 2.00128 2.18155 2.10036 2.10096 2.05737 2.12486 2.07925 2.12383 2.08010 2.17225 2.01975 2.09118 2.11881 2.06963 2.09474 2.02071 2.18666 2.07581 1.83229 1.94357 1.94359 1.91636 1.91623 1.91049 1.83350 1.94557 1.94583 1.91428 1.91419 1.90913 -3.11177 -1.01208 1.06654 3.13307 -0.00736 0.00148 -3.14102 3.13944 1.06666 -1.07112 -3.13616 0.00575 3.13838 1.06633 -1.07273 -1.02827 -3.11519 1.08660 3.03719 0.95026 -1.13113 1.01830 -1.09599 3.10267 -3.05720 1.11169 -0.97283 -2.82050 1.29848 -0.73726 1.27913 -0.88508 -2.92081 -0.98455 1.11916 -3.06972 2.78338 -1.39610 0.69821 0.98420 3.09625 -1.10840 -2.78930 -0.67725 1.40129 -2.76505 0.33285 1.05206 -2.13322 1.00903 -1.12695 3.09436 3.09442 0.95844 -1.10344 -1.13949 3.00772 0.94584 -0.99466 -3.10835 1.10518 1.14523 -0.96846 -3.03811 -3.08507 1.08443 -0.98523 3.05965 0.93580 -1.09714 -1.03793 3.12141 1.08847 0.98507 -1.13878 3.11147 -3.09388 -0.98452 1.07192 -0.99398 1.11539 -3.11136 1.05196 -3.12186 -1.06542 0.05760 3.13474 -3.04264 0.03450 -3.11240 0.05344 -0.01156 -3.12890 -3.13917 1.05592 -1.04939 1.01987 -1.06823 3.10965 -1.00625 -3.09435 1.08353 3.05111 -0.05898 -0.02858 -3.13867 -0.01709 -3.13981 3.10012 -0.02260 -0.00179 -3.13006 3.10785 -0.02043 0.02394 -3.13113 -3.13666 -0.00855 -3.13868 0.00212 0.00181 -3.14058 3.13790 -0.00419 -0.00246 3.13863 3.14113 0.00049 0.00037 -3.14027 0.00084 -3.14087 -3.14027 0.00121 -0.00091 3.14038 3.13981 -0.00208 -3.14050 0.00142 0.00120 -3.14006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.004719 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.274336e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 3 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 14 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 27 27 27 28 28 28 16 15 21 24 27 26 28 7 8 11 9 10 13 9 29 30 10 31 32 33 34 35 36 12 37 38 14 39 40 16 17 15 41 42 43 44 18 19 45 20 46 20 47 48 22 23 24 49 25 50 26 26 51 52 53 54 55 56 57 1.8366 1.4713 1.4092 1.3986 1.4638 1.404 1.4617 1.4834 1.4849 1.4839 1.4782 1.4881 1.4166 1.5394 1.1062 1.1198 1.536 1.1194 1.1043 1.1158 1.1043 1.1 1.1142 1.543 1.1215 1.1079 1.5458 1.1076 1.1083 1.4287 1.43 1.5305 1.1072 1.1071 1.1108 1.111 1.4052 1.4093 1.0942 1.4141 1.0942 1.4123 1.0956 1.0944 1.4188 1.4085 1.4072 1.0928 1.4192 1.0929 1.4355 1.4077 1.094 1.0998 1.1078 1.1078 1.1 1.1085 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 24 26 7 7 8 9 9 10 5 5 5 9 9 29 5 5 5 10 10 31 6 6 6 7 7 33 6 6 6 8 8 35 5 5 5 12 12 37 11 11 11 14 14 39 6 6 16 12 12 12 15 15 41 2 2 2 14 14 43 1 1 13 13 13 19 16 16 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 3 3 22 23 23 26 4 4 24 3 3 3 52 52 53 4 4 4 55 55 56 2 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 21 27 28 8 11 11 10 13 13 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 14 39 40 39 40 40 16 17 17 15 41 42 41 42 42 14 43 44 43 44 44 13 18 18 19 45 45 20 46 46 20 47 47 19 48 48 22 23 23 24 49 49 25 50 50 22 26 26 26 51 51 24 25 25 52 53 54 53 54 54 55 56 57 56 57 57 117.3299 117.0768 116.6771 109.7454 112.348 113.3575 111.4485 118.4363 119.2394 110.7843 108.7091 111.8159 108.8543 108.5106 108.0882 110.4559 111.3845 109.2128 108.8942 108.6416 108.1825 109.8617 111.6651 109.0579 108.5827 109.0552 108.5728 110.4549 109.7775 109.544 109.6271 108.8598 108.5433 113.0661 111.7125 107.404 109.4499 108.2557 106.6731 111.8052 108.037 110.3604 110.4079 109.2632 106.8421 122.8141 121.4611 115.6801 111.8047 110.1018 110.3883 108.6324 108.8474 106.9233 107.1197 109.7312 109.672 110.7598 111.0428 108.5043 120.6652 116.417 122.8221 122.1014 118.67 119.2144 119.9048 119.3245 120.7458 120.4446 119.4039 120.1427 119.0099 119.9113 121.0743 114.663 124.9901 120.3469 120.369 117.8853 121.7457 119.1332 121.6816 119.1852 124.4602 115.7213 119.8185 121.3953 118.5857 120.019 115.7774 125.2856 118.937 104.9836 111.3567 111.3605 109.7974 109.7897 109.4665 105.0518 111.4708 111.489 109.6787 109.6734 109.3886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 15 15 27 27 24 24 24 28 28 26 26 26 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 6 6 17 17 6 6 16 16 12 12 12 41 41 41 42 42 42 1 1 13 13 13 13 45 45 16 16 46 46 17 17 47 47 2 2 23 23 2 2 22 22 21 21 49 49 21 21 50 50 3 3 22 22 23 23 51 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 15 21 21 24 24 27 27 27 26 26 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 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 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 14 43 44 22 23 22 26 52 53 54 24 25 55 56 57 9 29 30 9 29 30 10 31 32 10 31 32 12 37 38 12 37 38 7 33 34 7 33 34 8 35 36 8 35 36 16 17 16 17 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 1 18 1 18 19 45 19 45 2 43 44 2 43 44 2 43 44 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 48 24 49 24 49 25 50 25 50 3 26 3 26 26 51 26 51 4 25 4 25 4 24 4 -178.2644 -57.9667 61.1306 179.5338 -0.3907 0.0799 -179.9702 179.8785 61.1198 -61.37 -179.693 0.3251 179.8179 61.1009 -61.462 -58.9071 -178.4766 62.2714 174.0072 54.4377 -64.8143 58.3399 -62.8069 177.7642 -175.1431 63.7101 -55.7189 -161.5705 74.4342 -42.2105 73.3001 -50.6952 -167.3399 -56.4295 64.1066 -175.9049 159.5176 -79.9462 40.0422 56.4078 177.4114 -63.4933 -159.862 -38.8583 80.2369 -158.457 19.007 60.3109 -122.2251 57.8172 -64.5653 177.2943 177.2996 54.917 -63.2233 -65.2931 172.3244 54.184 -56.9955 -178.0887 63.3165 65.6197 -55.4734 -174.0682 -176.7646 62.1423 -56.4525 175.3135 53.6276 -62.8509 -59.4601 178.854 62.3755 56.4454 -65.2405 178.281 -177.2645 -56.4103 61.4108 -56.9547 63.8995 -178.2794 60.271 -178.8748 -61.0537 3.2841 179.5974 -174.3158 1.9976 -178.3136 3.0655 -0.6784 -179.2992 -179.8658 60.4944 -60.136 58.4297 -61.21 178.1596 -57.6542 -177.294 62.0756 174.814 -3.3866 -1.6453 -179.8459 -0.9797 -179.9031 177.6339 -1.2896 -0.1128 -179.3413 178.0618 -1.1667 1.3859 -179.3949 -179.6986 -0.4795 -179.8147 0.1351 0.1137 -179.9366 179.7675 -0.2528 -0.153 179.8267 179.9749 0.0269 0.0272 -179.9208 0.0533 -179.9489 -179.9269 0.0709 -0.0601 179.9231 179.8923 -0.1245 -179.9338 0.0848 0.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 375.6999999999997 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1.1368 -0.6317 1.5987 2.0609 -179.6303 -158.2492 -173.0384 0.0471 9.7441 -2.2591 -9.3243 12.0567 -2.7324 0.0471 9.7441 -2.2591 44.9620 9.5653 41.9120 -178.4924 -84.3468 91.9478 -29.2491 4.5320 13.1760 46.6228 -38866.6810 -1623.0733 -1148.8274 -371.1733 606.2756 90.8813 36.9628 338.9735 43.6254 -6084.1234 -6799.3846 -471.5168 -232.8848 77.2374 -50.9589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.6999999999997 AuxInfo=1/0/N:28,27,20,19,12,14,18,17,23,25,11,7,8,9,10,15,22,21,16,13,26,24,1,5,6,4,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57ClOOONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s6;s12;s2s14;s1s13;s13;s16;s17;s18s19;s2;s21;s21;s3s22;s23;s4s24s25;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s18;s19;s20;s22;s23;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5174767 0.0306155 0.0302311 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= 309 310 310 310 312 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 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= 26565 NPrTT= 133029 LenC2= 17074 LenP2D= 51507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.16D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 308 309 309 310 310 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1648.79338244081 -1648.92490798718 -0.131525546374 -1649.18859835512 -0.263690367938 -1649.19410793212 -0.005509577007 -1649.23308712179 -0.038979189668 -1649.23430607564 -0.001218953848 -1649.23440460704 -0.000098531398 -1649.23443007566 -0.000025468617 -1649.23431939264 0.000110683010 -1649.23432251524 -0.000003122600 -1649.23432064004 0.000001875203 -1649.23432345703 -0.000002816984 -1649.23432352461 -0.000000067585 -1649.23432352624 -0.000000001624 -1649.23432352650 -0.000000000264 -1649.23432352648 0.000000000024 -1649.23432353 16 1.642975822344e+03 -8.853313468424e+03 3.066816427338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 939524096 MDV= 939278835 LenX= 939278835 LenY= 939158678 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. 4.47234912e-01 -2.48535414e-01 6.28992930e-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 17 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018305456 0.006922530 -0.042405101 0.010543085 0.006222543 -0.000869414 -0.010135892 0.003190902 -0.001543056 -0.005540717 0.001005577 -0.000584866 0.003008482 0.015698260 -0.010984642 -0.000313429 -0.008459890 0.017970871 -0.000852873 -0.007779195 0.008693927 -0.002954728 -0.008167028 0.008768337 0.001989076 0.006318235 -0.008574807 -0.002295517 0.003659834 -0.011120582 0.003656145 -0.010995849 0.012157438 0.001398294 0.003923632 0.000600602 -0.012009948 0.009780598 -0.006310057 0.001778368 -0.004558543 0.000093790 -0.004418811 0.016276376 -0.004638516 0.014399831 -0.007297703 0.025855675 -0.004429285 0.002287890 0.004118721 0.004972072 -0.002983710 -0.005169698 0.005612900 -0.001664952 0.010144826 0.009845652 -0.003250318 0.001914770 -0.007324600 0.010501262 -0.003373962 0.002317360 -0.004633763 0.001449848 0.001183880 -0.004691197 0.001381394 -0.002187318 -0.015172371 0.003942358 0.003552078 -0.008038861 0.002470460 -0.003993182 0.014574484 -0.004330668 -0.013109673 -0.005848997 0.000685253 -0.012049011 0.008463821 -0.003222330 0.000224834 -0.002214291 -0.001662653 0.001085663 -0.000168417 -0.003359635 0.001548328 0.003454061 -0.000300162 0.003003304 0.001940398 0.001335263 -0.002484690 -0.001591340 -0.000115585 -0.001671056 -0.003046216 -0.001531000 -0.000503603 0.004054537 0.002737506 0.000074370 0.002011005 0.002430074 0.001602128 0.000408063 -0.004434127 0.001573383 -0.003448631 -0.000331921 0.001153495 0.002958111 -0.000757421 -0.001070669 0.000704501 -0.001671980 -0.000148450 -0.003142473 0.001461117 -0.000639952 -0.003387449 0.000122802 0.003898288 -0.003310633 0.003369741 0.004200715 -0.004521533 -0.000888849 -0.002808313 0.001562056 0.002630555 0.000678700 0.000012605 -0.002686253 0.001692691 -0.000644162 0.003635808 0.004505864 -0.001228794 -0.000072334 0.001655730 0.004471861 -0.001134764 0.006287148 -0.003260518 0.001289788 -0.001471075 -0.004454242 0.001118085 0.000741753 0.008116301 -0.002163217 0.004731251 0.004654997 -0.006473657 0.004013842 0.007451803 0.003797761 -0.001824142 -0.008107790 0.002119878 0.002466866 -0.005699342 0.007728710 0.003146814 -0.008858038 -0.003314101 0.042405101 0.006911157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1649.25385554182 -1649.25389140201 -0.000035860196 -1649.25389130180 0.000000100208 -1649.25389155645 -0.000000254642 -1649.25389157853 -0.000000022079 -1649.25389158444 -0.000000005912 -1649.25389158468 -0.000000000246 -1649.25389158475 -0.000000000071 -1649.25389158474 0.000000000011 -1649.25389158 9 1.642038326851e+03 -8.796824580163e+03 3.038938411475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 939524096 MDV= 939278835 LenX= 939278835 LenY= 939158678 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V -100.699008 -18.784902 -18.781125 -18.780873 -14.013747 -13.991942 -9.960284 -9.959456 -9.954891 -9.953861 -9.952223 -9.949647 -9.943911 -9.943032 -9.930224 -9.925179 -9.923381 -9.922007 -9.919430 -9.915228 -9.910591 -9.909069 -9.907682 -9.902321 -9.898995 -9.898364 -9.896638 -9.896429 -9.178040 -7.003647 -6.990261 -6.989751 -0.968679 -0.956472 -0.951465 -0.875255 -0.836923 -0.793626 -0.767920 -0.754000 -0.727883 -0.698134 -0.694462 -0.684051 -0.677082 -0.666888 -0.652878 -0.635479 -0.621054 -0.609599 -0.589448 -0.571274 -0.551192 -0.541620 -0.536214 -0.525966 -0.519229 -0.501855 -0.485152 -0.479094 -0.457458 -0.445285 -0.441426 -0.440397 -0.433175 -0.430987 -0.420474 -0.415818 -0.410287 -0.409224 -0.405160 -0.400413 -0.398328 -0.395229 -0.389490 -0.382606 -0.380143 -0.374470 -0.369374 -0.358986 -0.354991 -0.349820 -0.346317 -0.339851 -0.334476 -0.330668 -0.325383 -0.322000 -0.319008 -0.313841 -0.309855 -0.302729 -0.298143 -0.292398 -0.284698 -0.283069 -0.281926 -0.274293 -0.269784 -0.265638 -0.261771 -0.245918 -0.235633 -0.220122 -0.196390 -0.173106 -0.168031 -0.162254 -0.043011 -0.036504 -0.023715 -0.013777 -0.006734 0.035315 0.055548 0.068320 0.071788 0.075613 0.082649 0.086008 0.089599 0.093895 0.098211 0.099638 0.104970 0.106599 0.115411 0.118620 0.120053 0.129069 0.131191 0.135629 0.136959 0.139890 0.143291 0.145788 0.147893 0.151762 0.160968 0.162283 0.167076 0.170909 0.172443 0.174352 0.174764 0.175324 0.179499 0.185032 0.186441 0.191559 0.195585 0.198775 0.199252 0.204429 0.209311 0.210283 0.215941 0.224141 0.228243 0.230136 0.234474 0.238585 0.243246 0.251381 0.252569 0.258161 0.259401 0.264702 0.266134 0.274867 0.279135 0.284770 0.290278 0.297288 0.301464 0.302522 0.306222 0.309243 0.313462 0.316115 0.319248 0.327753 0.329146 0.336117 0.341082 0.343716 0.351304 0.354052 0.357058 0.358386 0.362712 0.369294 0.372360 0.378119 0.383064 0.385132 0.388839 0.393833 0.396295 0.401718 0.403477 0.409056 0.412975 0.416343 0.422846 0.427679 0.431309 0.432322 0.437312 0.441320 0.444610 0.453391 0.456525 0.464331 0.470855 0.474731 0.481817 0.492266 0.499874 0.502378 0.505432 0.527629 0.530478 0.537294 0.540134 0.550996 0.578570 0.583315 0.591259 0.600437 0.603736 0.615481 0.625908 0.630526 0.639640 0.649136 0.666423 0.680211 0.684946 0.708767 0.717640 0.730880 0.738139 0.748000 0.756491 0.764699 0.795379 0.801425 0.838173 0.842845 0.844920 0.845700 0.852347 0.860169 0.865141 0.869377 0.874659 0.892529 0.899837 0.907385 0.922865 0.928450 0.937995 0.951613 0.955725 0.961496 0.976217 0.985777 1.002486 1.008060 1.010889 1.017272 1.019810 1.033283 1.050041 1.054359 1.055088 1.058874 1.064973 1.071686 1.082739 1.089286 1.093618 1.105256 1.110415 1.119044 1.124260 1.144472 1.156995 1.161051 1.165095 1.165394 1.173448 1.176004 1.197470 1.213602 1.244381 1.253478 1.259520 1.270287 1.296554 1.322602 1.327082 1.341999 1.398682 1.460754 1.473420 1.495202 1.527143 1.578605 1.606415 1.745893 1.808401 1.855474 5.894560 5.917200 5.951953 8.838252 22.271207 22.286626 22.490235 22.517811 22.523682 22.527452 22.540540 22.549578 22.570076 22.575437 22.580805 22.592505 22.625552 22.649270 22.651556 22.668385 22.674607 22.678157 22.680836 22.722823 22.771738 22.793615 31.548946 31.576858 41.547157 41.573885 41.593669 217.741933 137.016876 29.116352 29.116436 29.116152 22.047295 22.049104 15.955873 15.956158 15.956360 15.956500 15.955977 15.958747 15.958238 15.958277 15.957359 15.957266 15.957302 15.958319 15.957247 15.954930 15.955646 15.954697 15.956096 15.954690 15.957034 15.957483 15.954457 15.953331 21.398108 20.479344 20.497121 20.497476 2.481984 2.522877 2.597804 1.713260 1.779009 2.035169 1.610960 2.182074 1.442702 1.476851 1.614293 1.687748 1.668701 1.906407 1.704436 1.652223 1.686122 1.694437 1.453920 1.613488 1.491747 1.543253 1.613321 1.319002 1.654205 1.360345 1.450265 1.215201 1.790483 1.302363 1.094227 1.241602 1.465363 1.446641 1.207945 1.199793 1.243392 1.221262 1.232406 1.142924 1.174301 1.404409 1.289438 1.468115 1.551776 1.374964 1.248509 1.232279 1.379718 1.339466 1.115029 1.193214 1.386781 1.493048 1.283243 1.440423 1.380414 1.266065 1.341106 1.416850 1.527467 1.448498 1.217478 1.727459 2.176534 2.056165 1.729533 2.273414 2.327141 1.312605 1.822459 1.558214 1.690117 1.675033 1.644347 1.917096 1.502777 1.573885 1.556610 2.587416 1.813642 1.951820 1.997021 1.891761 1.379709 1.092231 1.535629 1.217558 1.558816 1.250726 1.179163 1.255609 1.367629 1.191667 1.588940 1.315111 1.958821 1.213375 1.326908 1.240726 1.314407 1.270185 1.240247 1.278276 1.340893 1.348574 1.467277 1.324749 1.481415 1.403232 1.445283 1.243733 1.618781 1.327206 1.479365 1.528076 1.496880 1.609971 1.162862 1.538561 1.377904 1.398031 1.512779 1.590875 1.323311 1.952855 1.447715 1.665042 1.124761 1.594181 1.093066 1.421966 1.564740 1.707629 1.678182 1.848667 1.729283 1.216926 1.498104 1.724315 1.508842 1.780783 1.658892 1.444081 1.616868 1.439629 1.907668 1.843245 1.703874 1.652321 1.536253 1.395565 1.547839 1.721948 1.763119 1.819755 1.733349 1.494006 1.864208 1.899003 1.854313 1.644109 1.900984 1.581014 1.742200 2.397904 1.928452 1.794050 1.804233 1.627031 1.927352 2.077889 2.184917 2.135563 2.226724 1.787400 1.610514 2.097295 2.253687 2.121434 1.841910 1.705025 2.046118 2.301459 2.392327 2.316006 2.070839 2.060665 1.604686 1.693636 1.794278 2.611707 2.388242 2.026810 2.052533 2.146793 2.314792 2.724300 2.268853 3.206219 2.061253 2.454394 2.055895 2.143074 2.160814 1.991740 2.988910 2.742236 2.835148 2.410307 2.714748 2.452048 2.510922 2.358428 2.472686 2.727727 2.784958 2.870776 2.839984 2.779268 2.861902 2.826135 2.714477 2.822934 2.712259 2.798024 2.808261 2.802208 2.912844 2.959084 2.803234 2.752227 2.901704 2.951945 2.782381 2.970923 2.944140 3.041937 2.553629 2.946061 2.879920 2.988950 2.517072 2.497907 2.712057 2.828797 2.857235 2.771119 2.754497 2.645854 2.841652 2.571015 2.711616 2.731911 2.711128 2.629766 2.869501 2.991015 2.734525 2.692727 2.800513 2.844969 2.858828 2.750864 2.887582 2.859995 2.846065 2.974892 2.763776 2.830279 2.887513 2.791692 3.133442 3.006843 3.033183 3.099708 3.176843 4.216075 3.749970 5.284468 5.445735 5.424513 16.517290 16.581142 16.512523 34.870527 57.409547 57.408792 57.408143 57.390924 57.391626 57.405107 57.407068 57.408228 57.405898 57.410467 57.408959 57.407849 57.381030 57.393765 57.392687 57.393830 57.387301 57.389402 57.386742 57.398527 57.381839 57.383598 80.072191 80.069958 105.844115 105.840568 105.839837 561.951518 1.642038326851D+03 PT6617.300S Sun Nov 5 02:00:59 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97435 1.00968 1.08797 0.91850 1.80068 1.80192 1.78645 0.22702 0.22751 0.22810 0.90208 0.91166 0.72232 0.88529 0.94992 0.59539 1.13229 0.85936 0.94218 0.90320 0.97115 1.17605 1.30351 0.14638 0.37379 0.45657 1.13230 0.85935 0.94693 0.89023 1.13827 1.02707 1.28213 0.33275 0.17796 0.44579 1.13231 0.85935 0.94670 0.89252 1.07232 1.07146 1.29996 0.27953 0.22038 0.45877 1.15955 0.83070 0.84042 0.78678 0.89323 0.99157 1.08386 0.07646 0.16975 0.25623 1.15939 0.83077 0.82617 0.81457 0.90089 1.00834 1.10328 0.06153 0.20526 0.26429 1.17435 0.81413 0.73072 0.64389 0.84223 0.85229 0.92994 0.06892 0.13745 0.18831 1.17434 0.81414 0.73184 0.63363 0.89391 0.88790 0.84703 0.09643 0.14431 0.13494 1.17434 0.81414 0.73138 0.65073 0.90111 0.88148 0.84422 0.12792 0.13880 0.14268 1.17434 0.81410 0.73050 0.65498 0.83553 0.84695 0.94158 0.07154 0.13393 0.20895 1.17436 0.81415 0.73257 0.63489 0.80454 0.88528 0.93115 0.02550 0.12712 0.22546 1.17427 0.81420 0.72405 0.61027 0.86078 0.88263 0.92278 0.06438 0.13287 0.20730 1.17436 0.81394 0.76290 0.29175 0.84530 0.80873 0.92762 -0.10224 0.16189 -0.21520 1.17426 0.81417 0.72294 0.62508 0.86339 0.88069 0.92878 0.06434 0.12983 0.19362 1.17441 0.81409 0.74764 0.62709 0.74922 0.88568 0.95503 0.03966 0.12242 0.20956 1.17435 0.81383 0.74660 0.67091 0.92370 0.86513 0.81450 0.11215 0.24846 -0.01668 1.17432 0.81406 0.75157 0.52024 0.91913 0.79513 0.92715 0.04005 0.22570 0.15496 1.17436 0.81405 0.75344 0.50507 0.89614 0.78588 0.94737 0.02316 0.20885 0.11750 1.17437 0.81410 0.75334 0.52514 0.90794 0.77692 0.94010 0.04173 0.22082 0.09728 1.17437 0.81415 0.75416 0.52025 0.92844 0.78615 0.91254 0.15579 0.23589 -0.04404 1.17438 0.81396 0.77526 0.27430 0.80167 0.92405 0.83766 -0.08816 -0.07504 0.16813 1.17421 0.81407 0.73939 0.54691 0.90146 0.93181 0.84538 0.09558 0.20908 0.28583 1.17422 0.81414 0.73872 0.53285 0.92659 0.90283 0.84241 0.09343 0.09447 0.28209 1.17437 0.81392 0.77453 0.28650 0.84722 0.88720 0.83182 0.01092 -0.05380 0.18683 1.17427 0.81408 0.74294 0.52185 0.91027 0.92865 0.81845 -0.01328 0.15016 0.27668 1.17433 0.81397 0.76941 0.29837 0.79495 0.91611 0.86470 0.00964 -0.01078 0.19450 1.17433 0.81427 0.75187 0.68098 0.98532 0.71270 0.95381 0.22382 0.06538 0.17487 1.17432 0.81428 0.75132 0.67771 0.96278 0.73577 0.95536 0.22235 0.07105 0.17537 0.51399 0.27977 0.51184 0.29143 0.51084 0.28532 0.51475 0.28707 0.51264 0.29352 0.51180 0.26498 0.51098 0.26234 0.51142 0.27380 0.51507 0.29268 0.51427 0.28048 0.51085 0.27419 0.51627 0.28337 0.51108 0.27653 0.51074 0.27524 0.51740 0.27081 0.51746 0.27308 0.51879 0.23738 0.51450 0.23258 0.51867 0.25219 0.51856 0.24633 0.51429 0.21351 0.52100 0.22912 0.51873 0.23900 0.51420 0.24118 0.51695 0.26032 0.51697 0.26044 0.51442 0.24240 0.51753 0.26452 0.51757 0.26458 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 Cl 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.003286 -0.264474 -0.232784 -0.233299 -0.088546 -0.174479 -0.382220 -0.358472 -0.406811 -0.412397 -0.355014 -0.393544 0.530938 -0.397090 -0.324777 -0.352946 -0.322299 -0.225822 -0.251719 -0.237702 0.393777 -0.543709 -0.401750 0.240497 -0.324061 0.174790 -0.537344 -0.540302 0.206248 0.196731 0.203844 0.198186 0.193842 0.223219 0.226681 0.214779 0.192249 0.205249 0.214963 0.200362 0.212390 0.214011 0.211791 0.209461 0.243832 0.252915 0.229144 0.235111 0.272197 0.249886 0.242272 0.244619 0.222726 0.222589 0.243185 0.217941 0.217848 0.00000 -13.99194 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0.07561 0.08265 0.08601 0.08960 0.09389 0.09821 0.09964 0.10497 0.10660 0.11541 0.11862 0.12005 0.12907 0.13119 0.13563 0.13696 0.13989 0.14329 0.14579 0.14789 0.15176 0.16097 0.16228 0.16708 0.17091 0.17244 0.17435 0.17476 0.17532 0.17950 0.18503 0.18644 0.19156 0.19558 0.19878 0.19925 0.20443 0.20931 0.21028 0.21594 0.22414 0.22824 0.23014 0.23447 0.23858 0.24325 0.25138 0.25257 0.25816 0.25940 0.26470 0.26613 0.27487 0.27914 0.28477 0.29028 0.29729 0.30146 0.30252 0.30622 0.30924 0.31346 0.31612 0.31925 0.32775 0.32915 0.33612 0.34108 0.34372 0.35130 0.35405 0.35706 0.35839 0.36271 0.36929 0.37236 0.37812 0.38306 0.38513 0.38884 0.39383 0.39629 0.40172 0.40348 0.40906 0.41297 0.41634 0.42285 0.42768 0.43131 0.43232 0.43731 0.44132 0.44461 0.45339 0.45653 0.46433 0.47086 0.47473 0.48182 0.49227 0.49987 0.50238 0.50543 0.52763 0.53048 0.53729 0.54013 0.55100 0.57857 0.58332 0.59126 0.60044 0.60374 0.61548 0.62591 0.63053 0.63964 0.64914 0.66642 0.68021 0.68495 0.70877 0.71764 0.73088 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0.89404 0.15638 0.23073 -0.02283 1.17443 0.81398 0.77256 0.30624 0.79711 0.91107 0.83040 -0.08864 -0.07305 0.18042 1.17424 0.81408 0.73912 0.55870 0.89248 0.93222 0.83744 0.09133 0.19536 0.28954 1.17427 0.81414 0.74002 0.54745 0.92383 0.89673 0.82796 0.09569 0.07964 0.28302 1.17441 0.81396 0.77168 0.32004 0.82995 0.88055 0.83262 0.01375 -0.07726 0.19617 1.17431 0.81409 0.74348 0.53728 0.90119 0.92685 0.80851 -0.01011 0.14647 0.28303 1.17437 0.81400 0.76756 0.32605 0.79380 0.90327 0.85731 0.02102 -0.05119 0.19995 1.17435 0.81431 0.74846 0.68774 0.97967 0.70452 0.95123 0.23027 0.06513 0.18126 1.17435 0.81431 0.74795 0.68565 0.97129 0.71490 0.94939 0.23351 0.06655 0.18015 0.51545 0.27599 0.50933 0.30132 0.50875 0.29383 0.51673 0.28156 0.51083 0.28773 0.51425 0.25979 0.51237 0.25626 0.51125 0.27558 0.51126 0.30775 0.51595 0.28091 0.51133 0.28082 0.51546 0.28620 0.51171 0.27954 0.51148 0.27497 0.51448 0.28214 0.51445 0.28358 0.51760 0.23294 0.51205 0.23655 0.51581 0.25811 0.51509 0.25183 0.51130 0.22330 0.51672 0.23731 0.51589 0.24537 0.51311 0.24172 0.51161 0.26752 0.51161 0.26777 0.51319 0.24225 0.51177 0.27209 0.51181 0.27216 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 Cl 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066494 -0.275497 -0.243261 -0.240243 -0.079200 -0.165086 -0.373900 -0.349576 -0.416831 -0.410489 -0.342288 -0.386307 0.533804 -0.397173 -0.302666 -0.298480 -0.339895 -0.222105 -0.243718 -0.247208 0.375486 -0.524500 -0.382766 0.244138 -0.325093 0.193862 -0.536934 -0.538045 0.208565 0.189355 0.197417 0.201711 0.201438 0.225967 0.231370 0.213163 0.180987 0.203132 0.207856 0.198340 0.208746 0.213543 0.203385 0.201972 0.249458 0.251400 0.226086 0.233077 0.265399 0.245974 0.238735 0.245168 0.220870 0.220624 0.244552 0.216140 0.216034 0.00000 4.63611844e-01 -1.36512875e-01 7.44981707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1784 -0.3470 1.8936 2.2571 -186.4906 -157.5109 -175.0153 4.3663 11.4377 -1.0188 -13.4850 15.4947 -2.0097 4.3663 11.4377 -1.0188 102.2548 20.7507 45.5838 -195.9275 -52.8424 107.6364 -27.1914 14.0448 13.0381 52.4656 -40610.9495 -1684.2027 -1150.6367 -55.4647 674.8878 287.2513 -54.9146 275.6315 -32.9762 -6127.2880 -7043.8071 -488.0810 -183.8911 37.3600 44.8425 0 -1649.2538916 3.746E-9 1.652E-5 -10.0257824,11.5199284,-1.494146,3.2462715,8.5036335,-0.7574383 C01 [X(C22H29Cl1N2O3)] 0.4636118 -0.1365129 0.7449817 @ 0.000007371 0.000006275 0.000046140 0.000019269 0.000044815 -0.000014705 -0.000040640 0.000010125 0.000000550 -0.000046685 -0.000013141 -0.000012500 -0.000005260 -0.000000307 0.000034485 -0.000027763 -0.000046563 0.000024218 -0.000006424 0.000029634 0.000013571 -0.000004804 -0.000037647 -0.000032119 0.000000436 0.000009658 -0.000012202 0.000021734 0.000046864 -0.000012001 -0.000013778 0.000012385 -0.000009847 -0.000002211 -0.000009850 -0.000002690 0.000039033 0.000038179 0.000003811 -0.000006343 -0.000001675 -0.000004390 0.000018185 0.000000578 -0.000004542 -0.000021241 -0.000020984 -0.000071782 0.000015721 -0.000008586 0.000001774 0.000002667 0.000002718 0.000048188 0.000005965 -0.000001055 0.000015725 -0.000014408 0.000007248 -0.000007616 -0.000027343 0.000019142 0.000000599 0.000006548 -0.000028703 0.000015845 0.000002144 -0.000022255 -0.000001624 0.000023000 -0.000035356 0.000000949 0.000019051 -0.000000654 -0.000006099 0.000032818 0.000050551 -0.000014698 -0.000001173 0.000012572 -0.000005688 -0.000012528 -0.000011629 -0.000001157 0.000000047 -0.000003850 0.000008091 -0.000002551 -0.000009642 0.000001620 0.000004295 0.000005560 0.000005320 0.000004869 -0.000001376 -0.000003262 -0.000009335 -0.000003471 0.000009235 -0.000014064 0.000005474 0.000006107 -0.000000767 -0.000006395 -0.000006873 -0.000004267 -0.000005275 -0.000001012 0.000005955 0.000008832 0.000002860 0.000004245 0.000004240 0.000009032 -0.000011189 -0.000011356 -0.000000454 0.000000272 0.000009131 0.000008785 0.000005437 -0.000000793 0.000007148 -0.000001623 -0.000007448 0.000003331 -0.000009791 -0.000011894 0.000000850 0.000020077 -0.000000536 0.000002898 0.000000132 -0.000014172 -0.000007248 0.000003296 0.000006356 -0.000002716 0.000000134 -0.000011543 -0.000004626 0.000002324 0.000000629 -0.000004158 0.000003163 0.000003194 0.000002619 -0.000007936 -0.000005272 0.000000541 0.000003866 0.000002286 -0.000010907 0.000002586 -0.000004662 0.000003104 0.000002755 0.000006727 0.000007339 0.000004499 -0.000000658 0.000000442 0.000004593 0.000002397 -0.000009888 0.000001305 -0.000008896 -0.000012699 0.000004335 0.000000075 -0.000007677 375.6999999999997 AuxInfo=1/0/N:28,27,20,19,12,14,18,17,23,25,11,7,8,9,10,15,22,21,16,13,26,24,1,5,6,4,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57ClOOONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s6;s12;s2s14;s1s13;s13;s16;s17;s18s19;s2;s21;s21;s3s22;s23;s4s24s25;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s18;s19;s20;s22;s23;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000200544 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H29ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.6999999999997 0 1 AuxInfo=1/0/N:28,27,20,19,12,14,18,17,23,25,11,7,8,9,10,15,22,21,16,13,26,24,1,5,6,4,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57ClOOONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s6;s12;s2s14;s1s13;s13;s16;s17;s18s19;s2;s21;s21;s3s22;s23;s4s24s25;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s18;s19;s20;s22;s23;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28794.inp" -scrdir="/scratch/" chk=000200544-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 000200544 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 35 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 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 34.9688527 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 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 3 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000316 0.000048 0.078045 0.022928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.801221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2466.5940615038 346 800 346 108 108 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 C22H29ClN2O3 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 0 375.6999999999997 AuxInfo=1/0/N:28,27,20,19,12,14,18,17,23,25,11,7,8,9,10,15,22,21,16,13,26,24,1,5,6,4,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57ClOOONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s6;s12;s2s14;s1s13;s13;s16;s17;s18s19;s2;s21;s21;s3s22;s23;s4s24s25;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s18;s19;s20;s22;s23;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5174768 0.0306155 0.0302311 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= 26565 NPrTT= 133029 LenC2= 17074 LenP2D= 51507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.16D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 307 307 308 308 308 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1648.83455730322 -1648.94715480178 -0.112597498561 -1649.20038508468 -0.253230282899 -1649.21199690134 -0.011611816665 -1649.25207259081 -0.040075689468 -1649.25368844566 -0.001615854853 -1649.25378753039 -0.000099084727 -1649.25381949032 -0.000031959927 -1649.25369069229 0.000128798027 -1649.25369255605 -0.000001863757 -1649.25369149310 0.000001062948 -1649.25369504247 -0.000003549369 -1649.25369511116 -0.000000068690 -1649.25369511303 -0.000000001869 -1649.25369511328 -0.000000000256 -1649.25369511324 0.000000000042 -1649.25369511 16 1.642039456166e+03 -8.796826559263e+03 3.038939346480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382540 IEndB= 382540 NGot= 939524096 MDV= 939278259 LenX= 939278259 LenY= 939158102 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= 939523176 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= 530000000 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= 2.57D-14 1.00D-09 XBig12= 6.54D+02 1.10D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 3.24D+02 3.36D+00. 171 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 1.35D+00 1.20D-01. 171 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 1.09D-03 2.72D-03. 103 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 8.87D-08 2.23D-05. 7 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 7.93D-12 4.17D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 2.79D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 797 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.639 11.226 228.585 -16.315 -0.761 212.472 627.934 27.928 404.507 -35.758 1.013 400.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7950.500S Sun Nov 5 02:34:23 2017 -100.69900 -18.78490 -18.78112 -18.78087 -14.01371 -13.99191 -9.96028 -9.95944 -9.95488 -9.95385 -9.95222 -9.94964 -9.94391 -9.94303 -9.93022 -9.92517 -9.92337 -9.92200 -9.91942 -9.91523 -9.91059 -9.90906 -9.90768 -9.90231 -9.89899 -9.89835 -9.89663 -9.89642 -9.17803 -7.00364 -6.99025 -6.98974 -0.96868 -0.95647 -0.95146 -0.87524 -0.83691 -0.79362 -0.76791 -0.75400 -0.72788 -0.69814 -0.69446 -0.68405 -0.67708 -0.66688 -0.65287 -0.63548 -0.62105 -0.60960 -0.58945 -0.57127 -0.55119 -0.54162 -0.53621 -0.52596 -0.51923 -0.50185 -0.48515 -0.47908 -0.45746 -0.44528 -0.44142 -0.44039 -0.43317 -0.43098 -0.42048 -0.41582 -0.41028 -0.40922 -0.40516 -0.40041 -0.39833 -0.39523 -0.38949 -0.38260 -0.38014 -0.37447 -0.36937 -0.35899 -0.35499 -0.34982 -0.34631 -0.33985 -0.33447 -0.33066 -0.32538 -0.32200 -0.31901 -0.31385 -0.30986 -0.30273 -0.29814 -0.29240 -0.28470 -0.28307 -0.28192 -0.27429 -0.26978 -0.26564 -0.26177 -0.24591 -0.23563 -0.22012 -0.19639 -0.17310 -0.16803 -0.16225 -0.04301 -0.03650 -0.02371 -0.01378 -0.00673 0.03533 0.05554 0.06832 0.07180 0.07562 0.08265 0.08602 0.08960 0.09390 0.09821 0.09964 0.10497 0.10659 0.11542 0.11862 0.12005 0.12907 0.13119 0.13563 0.13696 0.13989 0.14330 0.14579 0.14789 0.15176 0.16097 0.16228 0.16708 0.17091 0.17244 0.17435 0.17477 0.17532 0.17950 0.18503 0.18645 0.19156 0.19558 0.19878 0.19925 0.20443 0.20931 0.21029 0.21595 0.22414 0.22824 0.23014 0.23449 0.23859 0.24324 0.25139 0.25257 0.25817 0.25940 0.26471 0.26613 0.27487 0.27912 0.28476 0.29028 0.29730 0.30145 0.30254 0.30623 0.30926 0.31347 0.31612 0.31925 0.32776 0.32917 0.33614 0.34110 0.34373 0.35132 0.35409 0.35708 0.35838 0.36273 0.36928 0.37235 0.37812 0.38306 0.38515 0.38885 0.39387 0.39632 0.40173 0.40348 0.40906 0.41308 0.41637 0.42285 0.42768 0.43132 0.43232 0.43734 0.44134 0.44463 0.45340 0.45653 0.46434 0.47087 0.47473 0.48183 0.49227 0.49988 0.50238 0.50544 0.52762 0.53049 0.53732 0.54014 0.55104 0.57860 0.58333 0.59125 0.60047 0.60376 0.61549 0.62590 0.63054 0.63964 0.64918 0.66644 0.68022 0.68495 0.70878 0.71765 0.73091 0.73814 0.74802 0.75652 0.76473 0.79540 0.80151 0.83819 0.84285 0.84493 0.84573 0.85235 0.86018 0.86522 0.86939 0.87469 0.89255 0.89985 0.90740 0.92287 0.92845 0.93800 0.95161 0.95572 0.96151 0.97624 0.98579 1.00251 1.00807 1.01089 1.01729 1.01981 1.03326 1.05004 1.05436 1.05512 1.05889 1.06497 1.07173 1.08275 1.08929 1.09363 1.10525 1.11042 1.11905 1.12427 1.14447 1.15700 1.16105 1.16510 1.16540 1.17345 1.17599 1.19748 1.21360 1.24439 1.25349 1.25952 1.27030 1.29655 1.32260 1.32709 1.34199 1.39868 1.46076 1.47343 1.49521 1.52713 1.57862 1.60643 1.74590 1.80841 1.85547 5.89450 5.91719 5.95193 8.83825 22.27122 22.28663 22.49024 22.51781 22.52368 22.52745 22.54054 22.54959 22.57008 22.57544 22.58081 22.59251 22.62556 22.64928 22.65156 22.66839 22.67462 22.67816 22.68084 22.72283 22.77174 22.79363 31.54897 31.57689 41.54716 41.57389 41.59367 217.74194 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 Cl 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066503 -0.275493 -0.243304 -0.240251 -0.078825 -0.164722 -0.373953 -0.349774 -0.417239 -0.410567 -0.342463 -0.386235 0.533918 -0.397093 -0.302732 -0.298417 -0.340020 -0.222094 -0.243761 -0.247197 0.375476 -0.524542 -0.382844 0.244185 -0.324937 0.193843 -0.536942 -0.538062 0.208588 0.189316 0.197377 0.201737 0.201466 0.226038 0.231368 0.213136 0.180983 0.203166 0.207852 0.198331 0.208732 0.213527 0.203393 0.201965 0.249476 0.251398 0.226102 0.233075 0.265402 0.246004 0.238721 0.245168 0.220867 0.220620 0.244548 0.216152 0.216039 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl 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 C C -0.066503 -0.275493 -0.243304 -0.240251 -0.078825 -0.164722 0.023951 0.049340 0.010264 0.033936 0.041686 0.019948 0.533918 0.025166 0.102625 -0.298417 -0.090543 0.029304 -0.017659 -0.014122 0.375476 -0.259139 -0.136840 0.244185 -0.086216 0.193843 0.149713 0.138677 0.00000 4.56605873e-01 5.23538219e-02 -7.59715364e-01 4.14638599e+02 1.12263627e+01 2.28585103e+02 -1.63154003e+01 -7.61386502e-01 2.12472330e+02 -22.8491 -6.6871 -1.5007 -0.0017 -0.0013 0.0007 2.5014 8.9753 14.3925 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 -15.7865 8.5692 14.0198 30.0457 44.8150 57.4394 70.7632 75.2274 79.8090 91.7718 104.6916 113.2284 119.9382 139.9589 151.0970 151.9543 171.5661 182.2798 204.1345 207.2328 236.4287 253.8810 254.3959 258.7288 275.1789 282.3877 298.2706 324.1555 347.2805 369.1329 371.7661 380.0393 401.0811 410.6786 447.1082 457.5795 465.6286 475.8414 479.1816 493.5330 546.0637 549.0231 577.0989 596.0022 614.1488 622.7045 658.2197 711.0582 714.2773 726.8060 731.9152 732.0899 749.8715 752.0610 770.3824 778.3122 812.0452 840.5028 849.2960 850.1345 885.0939 887.5790 921.4140 923.1546 928.8487 952.2288 969.5580 980.0869 987.9240 999.5027 1007.7249 1012.6899 1039.6846 1048.2119 1052.6810 1056.4292 1066.0740 1087.4675 1098.9644 1112.2282 1112.5758 1119.6610 1120.8675 1127.6413 1140.1320 1145.3353 1147.0791 1159.2275 1161.8463 1171.7176 1172.1792 1195.2610 1205.7919 1207.9946 1235.1950 1246.6041 1253.7108 1263.2879 1267.6618 1270.1102 1279.2017 1282.2770 1291.3744 1303.9698 1329.8509 1339.4949 1344.7254 1356.5429 1366.4403 1369.7523 1377.4017 1378.5834 1394.9804 1395.8163 1418.8261 1427.9945 1435.3270 1446.9561 1450.9570 1454.1819 1460.0521 1464.4757 1465.8025 1466.7812 1468.4352 1470.9242 1471.7495 1473.5054 1479.7334 1482.3301 1491.6099 1504.8520 1559.5040 1594.4328 1605.9576 1615.7865 2841.8346 2859.3393 2871.7082 2901.3314 2921.8096 2939.9370 2949.7673 2956.7465 2975.9192 2991.5096 2995.4867 3004.9525 3029.0743 3031.9543 3033.5727 3043.5925 3049.9243 3053.0848 3062.8713 3097.6979 3121.3580 3124.6773 3132.7059 3150.2283 3152.5332 3160.1108 3173.6747 3174.3523 3176.4733 4.4869 5.1594 5.2849 6.0682 4.9685 4.5601 1.8973 4.2806 3.5850 3.2362 3.3132 4.4023 3.9986 2.2753 4.1099 3.9190 3.5967 3.8382 1.8605 5.1200 4.4970 1.3863 1.8733 4.7453 1.6887 2.6471 3.2765 2.7553 4.6004 3.2534 4.3110 5.5168 2.3149 5.7862 3.3715 3.0758 3.1952 5.1739 4.7872 3.7038 5.0323 3.5353 5.7346 3.9979 3.4927 2.8911 4.0955 3.7466 7.0454 2.5755 5.0138 4.1313 1.1114 1.2904 3.3646 1.5611 1.1914 1.4214 1.6924 1.5252 1.3851 6.2988 2.7314 1.6897 1.3368 1.9203 1.3244 7.0667 7.9183 2.9443 5.5210 3.5717 2.5055 2.2237 2.8625 2.3951 2.0006 2.0859 2.6360 1.2620 1.2614 1.9820 2.0647 2.4170 2.4127 1.4415 2.5049 1.3926 1.5567 1.5114 1.2304 1.2214 1.6575 2.3933 1.4893 1.2537 1.2776 2.6940 1.4894 1.9179 1.2783 1.1196 1.2756 1.3012 1.3490 1.3062 1.6046 1.6930 2.5687 1.5688 1.6342 1.6761 2.1080 1.9589 2.4379 2.4497 1.1852 1.5295 1.0840 1.0950 1.1437 1.1017 1.0509 1.0498 1.0757 1.1234 1.0865 1.0634 2.5316 1.1091 1.1317 2.3792 5.9360 8.3032 6.8562 6.5857 1.0701 1.0709 1.0694 1.0686 1.0710 1.0548 1.0335 1.0331 1.0601 1.0607 1.1048 1.0860 1.0925 1.0986 1.1034 1.1037 1.0895 1.0911 1.1047 1.0901 1.0985 1.0992 1.0856 1.0892 1.0869 1.0943 1.0938 1.1004 1.0920 0.0007 0.0002 0.0006 0.0032 0.0059 0.0089 0.0056 0.0143 0.0135 0.0161 0.0214 0.0333 0.0339 0.0263 0.0553 0.0533 0.0624 0.0751 0.0457 0.1296 0.1481 0.0526 0.0714 0.1872 0.0753 0.1244 0.1717 0.1706 0.3269 0.2612 0.3511 0.4695 0.2194 0.5750 0.3971 0.3794 0.4082 0.6902 0.6476 0.5315 0.8841 0.6279 1.1253 0.8367 0.7762 0.6605 1.0454 1.1161 2.1178 0.8016 1.5825 1.3046 0.3682 0.4300 1.1765 0.5572 0.4629 0.5916 0.7193 0.6495 0.6393 2.9236 1.3663 0.8484 0.6795 1.0259 0.7335 3.9994 4.5533 1.7330 3.3033 2.1581 1.5957 1.4395 1.8689 1.5749 1.3396 1.4534 1.8757 0.9198 0.9199 1.4640 1.5283 1.8108 1.8478 1.1141 1.9419 1.1026 1.2381 1.2225 0.9961 1.0281 1.4199 2.0577 1.3387 1.1479 1.1832 2.5331 1.4102 1.8229 1.2324 1.0847 1.2534 1.3035 1.4057 1.3808 1.7095 1.8356 2.8258 1.7342 1.8267 1.8768 2.4169 2.2487 2.8915 2.9432 1.4386 1.8867 1.3446 1.3642 1.4364 1.3921 1.3303 1.3308 1.3667 1.4321 1.3866 1.3604 3.2659 1.4359 1.4835 3.1744 8.5058 12.4368 10.4184 10.1302 5.0919 5.1584 5.1960 5.2997 5.3869 5.3715 5.2981 5.3212 5.5314 5.5930 5.8410 5.7779 5.9061 5.9501 5.9828 6.0241 5.9710 5.9923 6.1059 6.1630 6.3060 6.3234 6.2770 6.3687 6.3645 6.4386 6.4911 6.5329 6.4915 0.1783 0.1061 0.0216 0.1913 0.6877 1.7024 0.8073 1.1798 5.5331 7.0644 1.2283 0.1842 0.4794 0.6116 1.3365 0.5317 6.2728 4.0916 2.5837 0.3837 4.7622 1.0490 2.8000 3.3187 0.5871 1.1700 7.3510 4.7817 0.5803 1.0748 3.4739 0.1703 3.2915 7.6858 7.3299 2.1297 0.4962 6.7761 0.3042 1.3847 5.1009 3.9422 0.2868 3.3184 8.4899 2.9196 22.5669 4.1870 30.6031 0.1045 12.4507 10.9895 25.4205 73.7509 9.2005 42.1088 1.2300 0.3321 42.8050 2.2761 0.7061 8.4791 28.8323 17.8262 2.7290 8.2499 0.2698 29.7363 64.2642 81.7283 78.2316 37.6046 54.9259 6.5438 2.4692 16.0277 2.7374 1.2419 3.7848 0.0531 0.3977 3.3931 56.2920 150.3598 72.9739 22.0407 20.3946 31.1654 6.2141 150.8137 67.7910 10.5323 3.3639 209.6310 90.0492 10.3059 23.9691 45.8682 4.7122 38.4079 8.4344 6.8770 18.4973 15.7495 2.6405 8.1043 11.2891 4.9291 32.0466 0.3813 62.8901 6.7434 17.0435 48.6808 11.7811 12.0966 27.6513 41.4511 6.5997 13.1371 77.5324 3.7851 9.6258 17.1521 1.7942 68.5495 33.4130 45.8193 118.5131 7.7041 41.6958 221.3301 2.3021 35.7791 84.4184 84.9731 59.7211 66.3127 98.3422 72.4797 96.2583 32.2478 88.4824 53.8186 12.4886 33.1050 26.1515 22.8137 23.1711 30.3574 54.0669 50.5544 52.0826 21.0477 89.0624 6.4858 25.5786 26.8823 6.0918 9.2306 17.9187 16.9699 12.1548 15.4284 0.8292 17 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.14 -0.04 0.00 -0.01 -0.07 0.01 -0.03 -0.06 0.00 0.02 0.10 0.01 -0.02 -0.03 0.01 -0.02 0.00 0.01 -0.05 0.09 -0.02 0.06 -0.10 0.03 -0.10 0.07 0.00 0.01 -0.12 0.00 0.00 -0.01 0.01 0.00 -0.03 0.01 -0.03 0.02 0.00 -0.01 -0.07 0.00 0.00 -0.02 -0.02 0.04 0.00 0.04 -0.11 0.05 -0.02 0.03 0.01 0.05 -0.12 0.07 0.01 -0.05 0.05 0.00 0.00 -0.02 0.01 -0.02 -0.06 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