Gaussian 09 GINC-KIMIK2067 CBGUSER 000295563 EM64L-G09RevD.01 18-Apr-2018 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 374.3046999999997 0 1 AuxInfo=1/0/N:18,27,14,12,11,9,7,8,24,25,21,22,16,17,19,20,10,26,23,13,15,28,6,4,5,2,3,1/E:(9,10)(11,12)(13,14)(15,16)(26,27)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:57SO1O1OO1NCCCCCCC3CC3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s6s8;s9;s11;s6;s12;s1;s13;s13;s14;s15;s15;s16;s17;s21s22;s19;s20;s24s25;s26;s4s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s18;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19666.inp" -scrdir="/scratch/" chk=000295563.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 000295563 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 1 1 1 1 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 2 3 6 15 28 57 28 10 13 8 9 29 30 10 31 32 11 33 34 35 36 12 37 38 14 39 40 16 17 18 41 42 19 20 21 43 22 44 45 46 47 24 48 25 49 23 50 23 51 28 26 52 26 53 27 54 55 56 1.4486 1.4458 1.7454 1.7161 1.3855 0.9934 1.2124 1.4938 1.4131 1.5333 1.5345 1.1085 1.1097 1.5363 1.1087 1.1086 1.5348 1.1072 1.1067 1.1191 1.1145 1.5343 1.1078 1.1072 1.5353 1.1067 1.1069 1.4159 1.4184 1.5272 1.1076 1.1078 1.4015 1.4006 1.3882 1.095 1.3875 1.0885 1.0959 1.0958 1.0956 1.3929 1.0969 1.3942 1.0954 1.4079 1.0953 1.407 1.0948 1.4648 1.4074 1.0891 1.406 1.0887 1.4905 1.1011 1.0985 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 28 1 1 10 8 8 8 9 9 29 7 7 7 10 10 31 7 7 7 11 11 33 6 6 6 8 8 35 9 9 9 12 12 37 11 11 11 14 14 39 6 6 16 12 12 12 18 18 41 1 1 19 13 13 21 13 13 22 14 14 14 45 45 46 15 15 24 15 15 25 16 16 23 17 17 23 21 21 22 19 19 26 20 20 26 24 24 25 26 26 26 54 54 55 4 4 5 1 1 1 1 1 1 4 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 16 16 16 17 17 17 18 18 18 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 3 6 15 6 15 15 57 10 13 13 9 29 30 29 30 30 10 31 32 31 32 32 11 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 18 41 42 41 42 42 19 20 20 21 43 43 22 44 44 45 46 47 46 47 47 24 48 48 25 49 49 23 50 50 23 51 51 22 28 28 26 52 52 26 53 53 25 27 27 54 55 56 55 56 56 5 23 23 119.872 104.2795 110.1541 108.3769 109.8085 102.8446 111.8529 117.3455 123.24 118.3269 111.3715 110.1693 109.9714 109.9695 109.6501 105.5462 112.7882 109.6875 109.7773 110.1986 108.4805 105.6542 111.2095 109.9023 110.0443 109.7759 109.8353 105.9381 112.9166 108.6605 108.8852 110.0734 109.8015 106.2759 111.4671 109.8026 109.8899 109.9331 109.9614 105.6226 111.4375 109.9947 109.9466 109.7856 109.7559 105.7643 120.6254 120.127 119.203 111.7422 109.855 109.8214 109.7388 109.7248 105.7851 120.3671 119.9944 119.6299 120.0204 121.0288 118.8317 120.1977 120.041 119.7558 111.5798 111.6063 111.1623 107.3967 107.4222 107.4486 120.3207 120.0129 119.6653 120.3648 120.102 119.5313 120.5975 120.2139 119.1856 120.416 120.3852 119.1983 119.5067 118.7172 121.7739 120.1302 119.9306 119.9392 120.0807 119.8475 120.0717 119.4684 119.8035 120.728 111.461 113.2078 111.2603 106.8891 106.7793 106.8832 118.3309 111.8745 129.7942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 2 2 3 3 6 6 57 57 1 1 1 13 13 13 1 1 10 10 9 9 9 29 29 29 30 30 30 8 8 8 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 9 9 9 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 20 20 1 1 19 19 13 13 43 43 13 13 44 44 15 15 48 48 15 15 49 49 16 16 50 50 17 17 51 51 21 21 22 22 19 19 52 52 20 20 53 53 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 6 6 6 6 6 6 15 15 15 15 15 15 28 28 10 10 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 28 28 28 28 26 26 26 26 26 26 26 26 27 27 27 27 27 27 10 13 10 13 10 13 19 20 19 20 19 20 5 23 8 35 36 8 35 36 16 17 16 17 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 6 35 36 6 35 36 6 35 36 12 37 38 12 37 38 12 37 38 14 39 40 14 39 40 14 39 40 18 41 42 18 41 42 18 41 42 21 43 21 43 22 44 22 44 45 46 47 45 46 47 45 46 47 24 48 24 48 25 49 25 49 23 50 23 50 23 51 23 51 26 52 26 52 26 53 26 53 22 28 22 28 21 28 21 28 4 5 4 5 25 27 25 27 24 27 24 27 54 55 56 54 55 56 13.3728 -178.7701 -115.3911 52.466 128.3773 -63.7656 -145.8745 33.0584 -11.7585 167.1744 103.4443 -77.6229 -0.3967 179.8305 102.3621 -20.0552 -135.4067 -66.1087 171.474 56.1225 -18.3705 159.1824 149.3745 -33.0726 -172.7452 64.0194 -51.6518 -50.4395 -173.6749 70.6539 65.4909 -57.7445 -173.4157 -179.0174 -57.2498 59.0431 58.5617 -179.6707 -63.3778 -57.0673 64.7003 -179.0068 -69.809 51.8141 168.4752 53.1419 174.765 -68.5739 168.3624 -70.0145 46.6466 -179.9596 57.9702 -57.7931 58.1993 -63.8709 -179.6342 -57.8988 -179.969 64.2677 -179.9506 58.0534 -58.0255 -57.9558 -179.9517 63.9693 57.9241 -64.0718 179.8493 179.9924 -57.9624 57.9882 -57.8909 64.1543 -179.8951 57.9569 -179.9978 -64.0472 175.1004 -8.9123 -2.4749 173.5124 -175.202 3.9471 2.3856 -178.4652 -60.0778 60.0856 -179.9703 177.8102 -62.0264 57.9177 61.9819 -177.8547 -57.9107 179.6979 0.0921 0.7611 -178.8446 -179.7092 -0.2148 -0.7685 178.726 0.6541 -179.9747 -175.421 3.9502 -0.4673 179.2733 -179.6189 0.1217 -0.2058 179.7669 179.4013 -0.626 0.2202 -179.9182 -179.2772 0.5844 1.2817 -179.2502 -178.096 1.3722 -1.3738 179.1748 178.8825 -0.5689 -177.7441 2.5162 1.7114 -178.0283 -0.3439 179.7124 179.6834 -0.2604 0.3367 -179.7201 -179.5245 0.4187 57.7839 178.328 -61.2813 -122.1591 -1.615 118.7757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20584 LenP2D= 60562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.90D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00267 0.00299 0.00302 0.00310 0.00315 0.00320 0.00405 0.00592 0.00779 0.00970 0.01085 0.01230 0.01508 0.01571 0.01763 0.01867 0.01884 0.01891 0.01952 0.02028 0.02029 0.02069 0.02075 0.02087 0.02104 0.02109 0.02129 0.02137 0.02145 0.02150 0.02226 0.02294 0.03409 0.03416 0.03418 0.03443 0.03470 0.03477 0.04656 0.04769 0.04773 0.04776 0.04804 0.04833 0.04890 0.05115 0.05481 0.05562 0.06220 0.07181 0.07308 0.08358 0.08380 0.08403 0.08419 0.08434 0.08443 0.09713 0.10489 0.11356 0.12226 0.12236 0.12252 0.12262 0.12276 0.12302 0.12743 0.12979 0.14581 0.15507 0.15934 0.15957 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16027 0.16037 0.16160 0.16305 0.18682 0.20954 0.21773 0.21899 0.21906 0.21915 0.21997 0.22022 0.22137 0.22446 0.22885 0.23177 0.23361 0.23985 0.24441 0.24739 0.24928 0.24969 0.25015 0.25355 0.25689 0.26806 0.28199 0.28900 0.28949 0.28994 0.29026 0.29102 0.29566 0.30664 0.32157 0.32323 0.32590 0.32741 0.32752 0.32781 0.32820 0.32837 0.32855 0.32885 0.32902 0.32922 0.32946 0.32951 0.33309 0.33529 0.33578 0.33729 0.33872 0.34010 0.34115 0.34149 0.34196 0.34209 0.34230 0.34373 0.34632 0.34912 0.34964 0.35168 0.36857 0.39645 0.40567 0.41256 0.41841 0.42126 0.43848 0.44081 0.44912 0.45209 0.45746 0.45879 0.46837 0.48021 0.48156 0.48975 0.49572 0.55451 0.96653 0.97165 RFO step: Lambda=-7.84876507D-08. 1 2 3 0.00241254 0.00000173 0.00000000 0.00000070 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 3.07277 3.08125 3.56802 3.56044 2.66548 1.87902 2.37688 2.79785 2.66538 2.91799 2.91972 2.09666 2.09580 2.92153 2.09387 2.09688 2.91998 2.09838 2.09877 2.09174 2.09423 2.92017 2.09701 2.09765 2.92103 2.09860 2.09843 2.69970 2.70629 2.91808 2.09613 2.09589 2.65212 2.65044 2.65109 2.06565 2.64991 2.06617 2.09115 2.09126 2.08943 2.66581 2.06863 2.66982 2.06803 2.68152 2.06944 2.68304 2.06701 2.79095 2.68537 2.07118 2.68354 2.07029 2.86693 2.08913 2.08378 2.09011 2.08334 1.79899 1.91342 1.98162 1.88065 1.78211 1.88796 1.99628 2.09301 2.15838 1.96812 1.91017 1.91519 1.91132 1.90343 1.85198 1.98019 1.91508 1.91321 1.91883 1.87248 1.85980 1.97281 1.90619 1.91169 1.90683 1.90737 1.85524 1.99151 1.85994 1.88518 1.92233 1.93969 1.85882 1.97819 1.90510 1.90761 1.90844 1.90792 1.85236 1.97706 1.90997 1.90778 1.90546 1.90561 1.85390 2.14421 2.07090 2.06775 1.97281 1.90514 1.90413 1.91191 1.91224 1.85380 2.05720 2.06553 2.15861 2.09940 2.09775 2.08423 2.10474 2.09398 2.08431 1.93666 1.93711 1.94701 1.87752 1.88145 1.88128 2.05204 2.10301 2.12809 2.05150 2.11494 2.11674 2.11393 2.10060 2.06845 2.10731 2.09634 2.07951 2.07271 2.07293 2.13748 2.11619 2.08003 2.08696 2.11573 2.08052 2.08693 2.07207 2.10011 2.11100 1.94062 1.95016 1.93691 1.88348 1.86828 1.88106 2.11144 1.96716 2.20459 0.36862 -3.04586 -1.91017 0.95853 2.35374 -1.06075 -2.28596 0.79278 0.00684 3.08558 2.09842 -1.10603 -0.00168 -3.14153 1.82306 -0.30242 -2.29388 -1.03404 3.12367 1.13221 -0.22814 2.88536 2.61404 -0.55565 -3.14072 0.98867 -1.04803 -1.00866 3.12073 1.08403 1.01692 -1.13687 3.10961 -3.13391 -1.00727 1.01799 1.01786 -3.13869 -1.11343 -1.00173 1.12490 -3.13302 -1.10210 0.98863 3.04438 1.04963 3.14036 -1.08706 3.06538 -1.12708 0.92868 3.12646 0.99492 -1.02401 1.00019 -1.13136 3.13290 -1.02302 3.12862 1.10970 -3.13847 1.01421 -1.00937 -1.00878 -3.13928 1.12032 1.01218 -1.11833 3.14128 3.13842 -1.01239 1.00635 -1.01175 1.12063 3.13936 1.00810 3.14048 -1.12397 3.07983 -0.12663 -0.03372 3.04301 -3.08667 0.03627 0.02808 -3.13217 -1.04174 1.04492 -3.13996 3.11286 -1.08367 1.01464 1.08577 -3.11075 -1.01244 3.09565 -0.03568 0.02053 -3.11080 -3.09864 0.04228 -0.02382 3.11710 0.01460 3.13405 -3.06263 0.05682 -0.00306 3.13166 -3.12610 0.00862 -0.00369 3.13846 3.12748 -0.01355 0.01039 -3.13446 -3.13053 0.00780 0.01082 3.14088 -3.10904 0.02102 -0.01657 3.13700 3.13183 0.00221 -3.12168 0.02177 0.00793 -3.13180 -0.00845 3.13297 3.13258 -0.00919 0.00499 -3.13643 -3.13334 0.00843 0.97182 3.07747 -1.10569 -2.16995 -0.06430 2.03572 -0.00005 0.00000 -0.00005 0.00001 0.00003 0.00000 -0.00005 -0.00007 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00005 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 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0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 0.00003 -0.00008 0.00007 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00007 -0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00002 0.00004 0.00005 0.00003 -0.00004 -0.00001 -0.00007 0.00010 -0.00001 -0.00008 0.00118 0.00083 0.00112 0.00078 0.00122 0.00087 0.00057 0.00032 0.00051 0.00026 0.00059 0.00034 0.00005 -0.00004 -0.00036 -0.00047 -0.00035 0.00001 -0.00009 0.00002 -0.00002 -0.00020 -0.00041 -0.00058 -0.00080 -0.00086 -0.00091 -0.00083 -0.00090 -0.00095 -0.00084 -0.00091 -0.00096 -0.00037 -0.00040 -0.00037 -0.00035 -0.00039 -0.00035 -0.00029 -0.00033 -0.00029 0.00008 0.00024 0.00001 0.00016 0.00033 0.00009 0.00013 0.00030 0.00007 0.00014 0.00011 0.00014 0.00018 0.00015 0.00018 0.00015 0.00012 0.00015 0.00017 0.00019 0.00019 0.00017 0.00019 0.00018 0.00016 0.00018 0.00017 0.00016 0.00018 0.00013 0.00015 0.00017 0.00012 0.00015 0.00016 0.00012 -0.00014 -0.00028 0.00003 -0.00011 0.00010 0.00009 -0.00006 -0.00008 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00029 -0.00015 -0.00002 0.00012 0.00027 0.00015 0.00000 -0.00012 -0.00002 -0.00001 0.00013 0.00014 0.00007 0.00000 0.00009 0.00001 0.00002 0.00005 -0.00012 -0.00009 0.00003 -0.00005 0.00014 0.00007 0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00006 0.00002 0.00002 -0.00001 -0.00010 -0.00001 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00005 -0.00055 -0.00054 -0.00058 -0.00056 -0.00055 -0.00059 -0.00014 -0.00013 -0.00028 0.00030 0.00003 0.00001 -0.00004 -0.00023 0.00009 -0.00006 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00005 0.00003 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00005 0.00001 0.00012 0.00004 0.00001 0.00001 0.00002 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0.00007 -0.00008 0.00003 0.00010 -0.00002 -0.00006 -0.00002 0.00001 -0.00002 -0.00015 -0.00002 0.00015 -0.00003 -0.00016 0.00019 0.00000 -0.00014 0.00014 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00008 0.00001 0.00006 -0.00010 0.00005 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00007 -0.00007 -0.00001 -0.00005 0.00006 0.00000 0.00008 -0.00008 0.00002 0.00003 -0.00005 0.00001 -0.00005 0.00004 0.00006 0.00004 0.00002 -0.00002 0.00000 -0.00011 0.00021 -0.00005 -0.00016 0.00095 0.00109 0.00099 0.00113 0.00095 0.00109 -0.00071 -0.00105 -0.00074 -0.00108 -0.00067 -0.00101 0.00012 -0.00010 0.00070 0.00068 0.00069 0.00059 0.00057 0.00058 -0.00169 -0.00101 -0.00155 -0.00088 -0.00135 -0.00125 -0.00150 -0.00138 -0.00128 -0.00153 -0.00141 -0.00131 -0.00156 -0.00038 -0.00045 -0.00039 -0.00036 -0.00043 -0.00038 -0.00032 -0.00039 -0.00033 0.00059 0.00063 0.00038 0.00058 0.00062 0.00038 0.00052 0.00056 0.00032 0.00049 0.00045 0.00048 0.00054 0.00051 0.00053 0.00051 0.00047 0.00050 0.00063 0.00065 0.00065 0.00062 0.00064 0.00064 0.00060 0.00063 0.00062 0.00047 0.00049 0.00043 0.00043 0.00045 0.00039 0.00044 0.00046 0.00040 0.00043 0.00031 -0.00025 -0.00037 -0.00054 -0.00032 0.00010 0.00033 0.00007 0.00009 0.00006 0.00005 0.00007 0.00004 0.00008 0.00009 0.00007 -0.00047 -0.00015 -0.00011 0.00022 0.00046 0.00007 0.00009 -0.00030 0.00018 0.00007 0.00031 0.00021 0.00011 0.00008 -0.00010 -0.00014 0.00009 0.00017 -0.00023 -0.00016 -0.00006 -0.00016 0.00033 0.00022 0.00004 -0.00004 0.00014 0.00006 -0.00019 -0.00010 -0.00015 -0.00006 0.00013 -0.00011 0.00004 -0.00020 -0.00007 -0.00010 -0.00014 -0.00018 0.00005 0.00008 0.00016 0.00019 -0.00172 -0.00168 -0.00177 -0.00176 -0.00172 -0.00181 3.07260 3.08112 3.56771 3.56100 2.66551 1.87901 2.37678 2.79751 2.66548 2.91795 2.91973 2.09668 2.09584 2.92155 2.09390 2.09690 2.91999 2.09839 2.09879 2.09173 2.09422 2.92015 2.09704 2.09768 2.92103 2.09862 2.09845 2.69968 2.70634 2.91807 2.09615 2.09591 2.65210 2.65044 2.65118 2.06567 2.64987 2.06621 2.09120 2.09132 2.08948 2.66587 2.06861 2.66990 2.06802 2.68152 2.06945 2.68315 2.06701 2.79116 2.68544 2.07118 2.68356 2.07030 2.86696 2.08915 2.08383 2.09016 2.08337 1.79889 1.91339 1.98162 1.88058 1.78231 1.88801 1.99629 2.09292 2.15848 1.96829 1.91012 1.91516 1.91124 1.90340 1.85199 1.98018 1.91514 1.91337 1.91872 1.87227 1.85990 1.97271 1.90621 1.91174 1.90682 1.90741 1.85526 1.99154 1.85996 1.88541 1.92233 1.93953 1.85871 1.97833 1.90501 1.90759 1.90844 1.90785 1.85239 1.97705 1.90995 1.90781 1.90546 1.90562 1.85390 2.14428 2.07082 2.06778 1.97290 1.90512 1.90407 1.91190 1.91225 1.85378 2.05705 2.06550 2.15876 2.09937 2.09759 2.08442 2.10474 2.09384 2.08445 1.93670 1.93712 1.94700 1.87751 1.88145 1.88127 2.05196 2.10302 2.12815 2.05141 2.11499 2.11679 2.11394 2.10060 2.06843 2.10731 2.09641 2.07944 2.07270 2.07289 2.13754 2.11619 2.08011 2.08688 2.11574 2.08055 2.08689 2.07208 2.10006 2.11105 1.94068 1.95019 1.93693 1.88346 1.86827 1.88096 2.11164 1.96711 2.20443 0.36957 -3.04478 -1.90917 0.95966 2.35469 -1.05966 -2.28667 0.79174 0.00610 3.08451 2.09775 -1.10703 -0.00156 3.14155 1.82377 -0.30174 -2.29319 -1.03344 3.12424 1.13278 -0.22983 2.88435 2.61248 -0.55652 3.14112 0.98742 -1.04953 -1.01004 3.11945 1.08250 1.01551 -1.13819 3.10805 -3.13429 -1.00772 1.01759 1.01750 -3.13912 -1.11381 -1.00205 1.12452 -3.13335 -1.10152 0.98925 3.04477 1.05022 3.14099 -1.08668 3.06590 -1.12651 0.92900 3.12695 0.99537 -1.02353 1.00073 -1.13085 3.13344 -1.02250 3.12910 1.11020 -3.13784 1.01487 -1.00872 -1.00816 -3.13864 1.12096 1.01278 -1.11770 -3.14128 3.13889 -1.01189 1.00678 -1.01132 1.12108 3.13975 1.00854 3.14095 -1.12357 3.08025 -0.12632 -0.03397 3.04264 -3.08721 0.03595 0.02818 -3.13184 -1.04167 1.04501 -3.13990 3.11291 -1.08360 1.01468 1.08585 -3.11066 -1.01237 3.09518 -0.03583 0.02043 -3.11058 -3.09818 0.04236 -0.02374 3.11680 0.01478 3.13413 -3.06232 0.05703 -0.00294 3.13174 -3.12621 0.00848 -0.00360 3.13863 3.12725 -0.01371 0.01033 -3.13462 -3.13020 0.00802 0.01086 3.14083 -3.10889 0.02108 -0.01676 3.13690 3.13167 0.00215 -3.12155 0.02166 0.00797 -3.13200 -0.00851 3.13287 3.13244 -0.00936 0.00503 -3.13635 -3.13318 0.00862 0.97010 3.07580 -1.10747 -2.17171 -0.06601 2.03391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.008704 0.002413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.191464e-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 1 1 1 1 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 2 3 6 15 28 57 28 10 13 8 9 29 30 10 31 32 11 33 34 35 36 12 37 38 14 39 40 16 17 18 41 42 19 20 21 43 22 44 45 46 47 24 48 25 49 23 50 23 51 28 26 52 26 53 27 54 55 56 1.626 1.6305 1.8881 1.8841 1.4105 0.9943 1.2578 1.4806 1.4105 1.5441 1.5451 1.1095 1.1091 1.546 1.108 1.1096 1.5452 1.1104 1.1106 1.1069 1.1082 1.5453 1.1097 1.11 1.5457 1.1105 1.1104 1.4286 1.4321 1.5442 1.1092 1.1091 1.4034 1.4026 1.4029 1.0931 1.4023 1.0934 1.1066 1.1066 1.1057 1.4107 1.0947 1.4128 1.0944 1.419 1.0951 1.4198 1.0938 1.4769 1.421 1.096 1.4201 1.0955 1.5171 1.1055 1.1027 1.106 -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 = -0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 6 28 1 1 10 8 8 8 9 9 29 7 7 7 10 10 31 7 7 7 11 11 33 6 6 6 8 8 35 9 9 9 12 12 37 11 11 11 14 14 39 6 6 16 12 12 12 18 18 41 1 1 19 13 13 21 13 13 22 14 14 14 45 45 46 15 15 24 15 15 25 16 16 23 17 17 23 21 21 22 19 19 26 20 20 26 24 24 25 26 26 26 54 54 55 4 4 5 1 1 1 1 1 1 4 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 16 16 16 17 17 17 18 18 18 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 3 6 15 6 15 15 57 10 13 13 9 29 30 29 30 30 10 31 32 31 32 32 11 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 18 41 42 41 42 42 19 20 20 21 43 43 22 44 44 45 46 47 46 47 47 24 48 48 25 49 49 23 50 50 23 51 51 22 28 28 26 52 52 26 53 53 25 27 27 54 55 56 55 56 56 5 23 23 119.3666 103.0748 109.6307 113.5386 107.7531 102.1074 108.1721 114.3783 119.9204 123.6658 112.7653 109.4449 109.7323 109.5106 109.0583 106.1107 113.4563 109.7259 109.6188 109.9409 107.285 106.5587 113.0338 109.2168 109.5317 109.2533 109.2844 106.2976 114.1051 106.5669 108.0128 110.1414 111.136 106.5027 113.3417 109.1542 109.298 109.3453 109.3158 106.1326 113.2774 109.4332 109.3079 109.1751 109.1834 106.2206 122.8539 118.6539 118.4732 113.0335 109.1566 109.0984 109.5446 109.5634 106.2147 117.8688 118.3459 123.6794 120.2867 120.1924 119.4177 120.593 119.9763 119.4222 110.9627 110.9882 111.5556 107.5739 107.799 107.7896 117.5732 120.4935 121.9306 117.5424 121.1772 121.2804 121.1193 120.3553 118.5135 120.7402 120.1115 119.1472 118.7576 118.7703 122.4686 121.2489 119.1769 119.5742 121.2222 119.2052 119.5724 118.7207 120.3277 120.9516 111.1894 111.7358 110.9768 107.9153 107.0445 107.777 120.9763 112.7098 126.3138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 2 2 3 3 6 6 57 57 1 1 1 13 13 13 1 1 10 10 9 9 9 29 29 29 30 30 30 8 8 8 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 9 9 9 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 20 20 1 1 19 19 13 13 43 43 13 13 44 44 15 15 48 48 15 15 49 49 16 16 50 50 17 17 51 51 21 21 22 22 19 19 52 52 20 20 53 53 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 6 6 6 6 6 6 15 15 15 15 15 15 28 28 10 10 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 28 28 28 28 26 26 26 26 26 26 26 26 27 27 27 27 27 10 13 10 13 10 13 19 20 19 20 19 20 5 23 8 35 36 8 35 36 16 17 16 17 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 6 35 36 6 35 36 6 35 36 12 37 38 12 37 38 12 37 38 14 39 40 14 39 40 14 39 40 18 41 42 18 41 42 18 41 42 21 43 21 43 22 44 22 44 45 46 47 45 46 47 45 46 47 24 48 24 48 25 49 25 49 23 50 23 50 23 51 23 51 26 52 26 52 26 53 26 53 22 28 22 28 21 28 21 28 4 5 4 5 25 27 25 27 24 27 24 27 54 55 56 54 55 21.1205 -174.5152 -109.4445 54.9198 134.8591 -60.7766 -130.9757 45.4231 0.3921 176.7909 120.2305 -63.3706 -0.0964 180.0035 104.4538 -17.3272 -131.4296 -59.2459 178.973 64.8706 -13.0716 165.3188 149.7734 -31.8363 180.0501 56.6467 -60.0479 -57.7918 178.8048 62.1102 58.2653 -65.1381 178.1673 -179.5597 -57.7126 58.3264 58.3192 -179.8337 -63.7948 -57.3948 64.4523 -179.5088 -63.146 56.6441 174.4303 60.1396 179.9296 -62.2841 175.6332 -64.5768 53.2095 179.1331 57.0045 -58.6714 57.3065 -64.8221 179.502 -58.6145 179.257 63.581 -179.8209 58.1102 -57.8324 -57.7988 -179.8678 64.1897 57.9935 -64.0754 -180.018 179.8181 -58.0054 57.6595 -57.9691 64.2074 179.8723 57.76 179.9365 -64.3985 176.461 -7.2553 -1.9321 174.3516 -176.8532 2.0782 1.6086 -179.46 -59.6876 59.8693 -179.9064 178.3535 -62.0896 58.1347 62.2103 -178.2328 -58.0086 177.3675 -2.0445 1.1764 -178.2356 -177.539 2.4226 -1.365 178.5967 0.8364 179.568 -175.476 3.2556 -0.1753 179.4311 -179.1126 0.4938 -0.2117 179.8206 179.1914 -0.7764 0.5953 -179.5912 -179.3662 0.4472 0.6198 179.959 -178.1346 1.2046 -0.9495 179.737 179.4404 0.1269 -178.8589 1.2474 0.4545 -179.4392 -0.484 179.506 179.4836 -0.5264 0.2857 -179.7042 -179.527 0.483 55.6813 176.3263 -63.3515 -124.3289 -3.6839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.3046999999997 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-0.25349 0.52759 -0.13234 0.04549 -0.04088 -0.64624 -0.28674 -0.13004 -0.12204 0.03457 -0.12243 -0.09873 -0.04006 -0.01895 0.10607 0.02141 0.10762 0.02279 0.17431 -0.10983 -0.01448 0.04603 -0.07288 -0.03325 0.11776 0.06572 0.14758 -0.10165 0.07318 0.08393 0.04071 -0.15035 -0.00409 -0.01218 0.32777 0.00965 -0.00227 -0.00199 -0.01696 -0.02112 0.00685 0.04608 0.04851 0.00339 0.00384 0.01086 -0.01002 0.03496 -0.01914 -0.00987 0.00147 0.01424 -0.04547 -0.02277 -0.00509 0.00139 0.00263 0.00231 0.01106 0.00266 -0.02443 -0.01416 -0.00859 -0.00061 -0.00052 -0.00158 -0.00350 1 S 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 O 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 1 -4.2887 0.9247 -2.7957 5.2023 -149.1902 -190.2142 -166.9587 -9.1350 -4.3929 0.6686 19.5975 -21.4265 1.8290 -9.1350 -4.3929 0.6686 -257.3856 -149.3581 120.6045 -19.7489 10.3121 61.5800 -34.4730 -45.9162 -32.8063 -10.7674 -14290.7895 -6083.0775 -1777.5736 -1323.1422 -159.3155 -1009.1729 -60.3033 -33.7624 -545.3789 -3448.4870 -2729.6550 -1255.4851 -211.5743 166.2092 -323.1016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.3046999999997 AuxInfo=1/0/N:18,27,14,12,11,9,7,8,24,25,21,22,16,17,19,20,10,26,23,13,15,28,6,4,5,2,3,1/E:(9,10)(11,12)(13,14)(15,16)(26,27)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:57SO1O1OO1NCCCCCCC3CC3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s6s8;s9;s11;s6;s12;s1;s13;s13;s14;s15;s15;s16;s17;s21s22;s19;s20;s24s25;s26;s4s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s18;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1665407 0.0845675 0.0649475 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= 315 316 316 316 316 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 133029 LenC2= 20556 LenP2D= 60166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.39D-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= 319 319 319 321 322 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1606.66373141133 -1606.01099867200 0.652732739337 -1605.81265425664 0.198344415359 -1607.17427694404 -1.361622687407 -1607.47170612749 -0.297429183447 -1607.55008726266 -0.078381135173 -1607.57091618047 -0.020828917809 -1607.57357936771 -0.002663187233 -1607.57397872650 -0.000399358791 -1607.57403650168 -0.000057775179 -1607.57404363552 -0.000007133841 -1607.57390908520 0.000134550318 -1607.57391201249 -0.000002927291 -1607.57390288464 0.000009127847 -1607.57391593307 -0.000013048427 -1607.57391623584 -0.000000302768 -1607.57391623695 -0.000000001110 -1607.57391623723 -0.000000000279 -1607.57391623735 -0.000000000119 -1607.57391623728 0.000000000061 -1607.57391624 20 1.602648281992e+03 -9.352344981038e+03 3.347857631394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 402653184 MDV= 402407923 LenX= 402407923 LenY= 402287766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68728697e+00 3.63791014e-01 -1.09992372e+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 16 8 8 8 8 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 -0.061853389 -0.069649888 -0.068902440 0.039076723 0.166104501 -0.058559333 0.081755809 -0.061730352 0.157004263 0.001439340 -0.003212301 -0.031314226 -0.010655067 -0.029398154 0.065114868 0.018302431 -0.019376969 -0.045174230 -0.000783325 -0.001541008 -0.000398616 -0.000746813 -0.001026017 -0.000473339 -0.003378710 0.002203706 0.004553236 -0.007517646 0.007475354 -0.008428091 0.002044645 -0.003202436 -0.003616480 -0.001636692 0.003153692 0.004976983 -0.003821118 0.010691550 0.006308099 0.001038787 -0.000142211 0.000250131 -0.064886574 -0.007246638 0.007583072 0.001614572 0.002733257 0.010126262 0.002116560 0.007221835 -0.003398012 0.004060913 0.001768400 0.004186630 0.013168929 -0.008673967 0.011163273 0.009390991 0.009706621 -0.012600370 -0.002574837 -0.008128088 0.005954456 -0.000290909 -0.007281170 -0.009174694 -0.001093659 -0.003691983 0.004745307 -0.002018475 0.000386795 -0.000292081 -0.000876155 0.000284241 -0.000244430 -0.005236165 -0.000514560 0.000493946 -0.014521494 -0.001400847 0.001141021 0.006753355 0.017761836 -0.041964624 0.000521430 0.000342926 -0.001319501 0.000453029 -0.000448057 -0.000514635 -0.001010561 0.000158396 -0.000011621 -0.000699545 0.002088178 -0.000611124 -0.000076766 -0.001802957 0.000846315 0.000412243 0.001760081 -0.001621005 0.000096494 -0.009558545 0.001724463 -0.000326557 0.002500634 0.005351521 0.000010304 -0.001496806 0.000441098 0.000342354 0.001570849 -0.001156248 0.000493164 0.001860123 -0.001486585 -0.000227294 -0.001970197 0.001042861 -0.000609967 0.000927653 -0.001050730 -0.000841691 -0.001092046 0.000118424 0.000129204 0.000220593 -0.003447336 -0.000396522 0.000277187 -0.002496918 0.000340497 -0.006884969 -0.000042524 0.002004800 0.002793977 -0.006107577 0.004359549 0.002499188 0.005176628 0.000074204 0.001951998 -0.001037525 0.001476806 0.000350822 0.000169519 0.000147622 -0.000954927 -0.000500831 -0.000100666 0.000359732 0.001255059 -0.001473035 -0.002206460 0.002992718 -0.002576140 0.001899183 -0.002429917 -0.000808596 0.000265395 0.003405276 0.000107808 0.002221909 -0.002840226 -0.000785445 -0.003279812 0.000375165 0.000091251 0.002370754 0.004714677 0.166104501 0.024047613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1607.65309856350 -1607.65312619309 -0.000027629589 -1607.65312488930 0.000001303797 -1607.65303463734 0.000090251959 -1607.65303458137 0.000000055971 -1607.65302635894 0.000008222430 -1607.65303991659 -0.000013557658 -1607.65304025946 -0.000000342864 -1607.65304026502 -0.000000005559 -1607.65304026591 -0.000000000889 -1607.65304026606 -0.000000000155 -1607.65304026603 0.000000000030 -1607.65304027 12 1.600465755498e+03 -9.238204017503e+03 3.292432383001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 402653184 MDV= 402407923 LenX= 402407923 LenY= 402287766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V -88.315571 -18.802986 -18.780633 -18.778617 -18.756430 -14.057024 -10.029861 -9.973053 -9.972221 -9.949977 -9.947265 -9.944799 -9.944103 -9.937214 -9.935948 -9.923505 -9.920824 -9.919021 -9.918989 -9.914424 -9.913867 -9.897790 -9.883084 -9.881940 -9.880391 -9.878186 -9.877616 -9.872986 -7.906077 -5.925834 -5.924551 -5.923187 -1.006367 -0.989929 -0.925295 -0.894198 -0.871687 -0.818708 -0.785931 -0.744720 -0.727988 -0.712115 -0.711762 -0.698090 -0.691714 -0.679881 -0.662392 -0.632841 -0.625740 -0.597316 -0.585366 -0.571908 -0.569368 -0.549341 -0.540702 -0.521186 -0.512479 -0.504397 -0.502615 -0.480116 -0.472728 -0.451563 -0.450266 -0.437132 -0.423282 -0.419972 -0.416237 -0.413165 -0.410958 -0.408274 -0.401471 -0.397184 -0.394594 -0.392782 -0.391264 -0.384047 -0.376625 -0.367010 -0.364295 -0.364028 -0.352495 -0.351925 -0.345653 -0.344994 -0.337766 -0.333560 -0.332155 -0.320021 -0.316367 -0.314138 -0.309304 -0.289669 -0.285562 -0.282249 -0.272679 -0.271783 -0.269004 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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 S 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 O 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 0.74090 1.22758 0.97501 1.00603 1.14959 0.39012 1.80089 1.79960 1.79882 0.20793 0.20788 0.20829 0.76363 0.74511 0.73339 0.46578 0.31495 0.35576 1.13252 0.85904 0.95677 1.02695 1.23671 0.98475 1.19252 0.44804 0.28589 0.42642 1.13250 0.85906 0.95430 1.02658 1.18836 1.18762 1.04414 0.41264 0.42480 0.30740 1.13229 0.85947 0.94652 0.88132 1.26369 1.05447 1.15140 0.51605 0.28033 0.37179 1.13243 0.85924 0.97060 0.83626 1.03721 1.20637 1.17062 0.36646 0.34561 0.30988 1.15923 0.83090 0.79731 0.85746 1.14928 0.94059 0.97440 0.44093 0.18032 0.24258 1.17427 0.81421 0.72238 0.62434 0.87007 0.90834 0.89067 0.04440 0.18239 0.12791 1.17428 0.81416 0.72459 0.61441 0.85261 0.91436 0.89838 0.03112 0.18531 0.15530 1.17429 0.81419 0.72347 0.61703 0.86854 0.90556 0.88801 0.06478 0.18553 0.14526 1.17434 0.81415 0.72737 0.68232 0.85784 0.94090 0.81895 0.09534 0.22721 0.09866 1.17429 0.81421 0.72417 0.61295 0.87025 0.90549 0.88681 0.06266 0.18795 0.14333 1.17430 0.81422 0.72545 0.60416 0.87077 0.90383 0.88531 0.06679 0.18203 0.13334 1.17441 0.81401 0.76913 0.29789 0.78948 0.81902 0.95908 0.18635 -0.13824 -0.20276 1.17429 0.81427 0.72489 0.59933 0.86502 0.90670 0.88845 0.05036 0.18436 0.15247 1.17418 0.81388 0.74739 0.51563 0.85315 0.90901 0.92819 -0.09271 0.16208 0.05520 1.17429 0.81400 0.74838 0.53316 0.79477 0.92466 0.93256 0.24049 0.07124 0.14136 1.17430 0.81404 0.74890 0.51571 0.80046 0.92692 0.92106 0.23715 0.07356 0.12513 1.17423 0.81433 0.72654 0.67230 0.87844 0.91917 0.92096 0.14311 0.23017 0.23120 1.17438 0.81397 0.75657 0.53137 0.94565 0.80849 0.86494 0.01038 0.14993 0.16767 1.17437 0.81399 0.75629 0.52662 0.92843 0.82164 0.86843 -0.02047 0.18385 0.15891 1.17438 0.81394 0.75350 0.57331 0.74074 0.92947 0.94676 0.21521 0.10479 0.14069 1.17438 0.81394 0.75286 0.57805 0.74221 0.92846 0.94770 0.20763 0.06017 0.14258 1.17426 0.81398 0.75233 0.42210 0.82972 0.88481 0.93398 0.22599 -0.04314 -0.25492 1.17435 0.81402 0.75176 0.55020 0.92110 0.83326 0.87971 0.04533 0.20590 0.17791 1.17436 0.81403 0.75346 0.54129 0.92560 0.83057 0.87312 0.12623 0.20027 0.17511 1.17443 0.81399 0.76594 0.36531 0.92175 0.80208 0.85424 -0.13694 0.03511 -0.08337 1.17415 0.81431 0.72390 0.72916 0.87985 0.93603 0.93874 0.13698 0.23776 0.24506 1.17455 0.81383 0.80801 0.18556 0.75363 0.92753 0.80368 0.16974 0.14626 0.11269 0.51318 0.28000 0.51178 0.26521 0.51296 0.25917 0.51287 0.28577 0.51509 0.28791 0.51560 0.29433 0.50101 0.22904 0.51375 0.27542 0.51415 0.28426 0.51481 0.28931 0.51531 0.29484 0.51511 0.29303 0.51503 0.28777 0.51484 0.28643 0.50884 0.19104 0.51863 0.24545 0.51523 0.27172 0.51534 0.27248 0.51582 0.26643 0.50917 0.22232 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1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 S 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 O 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 0.74105 1.22734 0.97835 1.00451 1.13948 0.60103 1.79805 1.79628 1.79565 0.20920 0.20901 0.20914 0.71073 0.69168 0.68325 0.50792 0.38723 0.37567 1.13287 0.85887 0.98136 1.01689 1.24180 0.86560 1.15309 0.50438 0.30888 0.45250 1.13286 0.85888 0.98019 1.01592 1.14911 1.20034 0.91142 0.45027 0.47964 0.32921 1.13236 0.85939 0.95194 0.89391 1.27032 1.03066 1.14351 0.52123 0.25742 0.38761 1.13253 0.85917 0.97460 0.85727 1.03065 1.23642 1.10772 0.38089 0.38948 0.29286 1.15942 0.83078 0.81446 0.85567 1.14956 0.91948 0.91771 0.43085 0.14787 0.26225 1.17428 0.81423 0.72212 0.62928 0.86794 0.91246 0.88098 0.05810 0.18762 0.11302 1.17429 0.81418 0.72361 0.62428 0.84587 0.91969 0.89333 0.03954 0.18953 0.14379 1.17431 0.81420 0.72307 0.62403 0.86312 0.90625 0.88223 0.06980 0.18612 0.13283 1.17433 0.81416 0.72980 0.67841 0.86284 0.94176 0.82574 0.10576 0.22164 0.10705 1.17430 0.81422 0.72372 0.62002 0.86634 0.90708 0.87979 0.06860 0.18784 0.13133 1.17432 0.81424 0.72494 0.61117 0.86579 0.90443 0.87889 0.07244 0.18415 0.12247 1.17443 0.81405 0.77000 0.32360 0.78839 0.81621 0.95309 0.19199 -0.14837 -0.20168 1.17431 0.81428 0.72454 0.60697 0.86010 0.90773 0.88116 0.05785 0.18529 0.14460 1.17445 0.81388 0.75198 0.56138 0.76916 0.86440 0.93899 -0.04684 0.21146 -0.04482 1.17431 0.81404 0.74883 0.53456 0.79473 0.92522 0.91784 0.24909 0.09277 0.09870 1.17432 0.81407 0.74820 0.53213 0.80197 0.91656 0.91353 0.25837 0.05329 0.13511 1.17427 0.81436 0.72500 0.68396 0.87122 0.91155 0.91536 0.14662 0.22567 0.22917 1.17439 0.81402 0.75603 0.54378 0.94035 0.76550 0.90854 0.06297 0.19077 0.11740 1.17439 0.81404 0.75693 0.53254 0.90970 0.77883 0.92416 -0.02181 0.20657 0.14791 1.17441 0.81397 0.75473 0.57697 0.73147 0.92407 0.94669 0.21846 0.08287 0.14683 1.17440 0.81397 0.75349 0.58090 0.73527 0.92881 0.93999 0.21576 0.06771 0.12836 1.17429 0.81402 0.75138 0.43643 0.82561 0.88014 0.92530 0.23490 -0.06714 -0.23922 1.17439 0.81405 0.75277 0.55976 0.90488 0.78557 0.92072 0.02362 0.23305 0.16647 1.17441 0.81405 0.75451 0.55283 0.91495 0.78326 0.90889 0.13778 0.22209 0.13077 1.17447 0.81404 0.76363 0.38932 0.90898 0.75408 0.89450 -0.13195 0.15317 -0.17481 1.17418 0.81433 0.72328 0.73545 0.86842 0.92978 0.93814 0.14168 0.22613 0.24636 1.17464 0.81386 0.80580 0.23591 0.73322 0.91137 0.79592 0.18155 0.14276 0.10301 0.51254 0.28413 0.51157 0.26904 0.51366 0.26169 0.51173 0.28572 0.51349 0.29513 0.51381 0.30012 0.50340 0.21386 0.51284 0.26422 0.51307 0.28953 0.51341 0.29544 0.51366 0.30086 0.51356 0.29905 0.51416 0.29030 0.51409 0.28883 0.51067 0.22181 0.51653 0.24242 0.51098 0.27944 0.51102 0.28034 0.51145 0.27368 0.50644 0.20071 0.50920 0.22083 0.51060 0.21890 0.51150 0.21532 0.51360 0.24020 0.51430 0.24005 0.50658 0.25506 0.51062 0.25998 0.50587 0.25166 0.47336 0.14536 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 S O O O O 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 0.934415 -0.516232 -0.507847 -0.448343 -0.261596 -0.488075 -0.360037 -0.368100 -0.375968 -0.461486 -0.373232 -0.352844 0.518285 -0.356840 0.005962 -0.350103 -0.347558 -0.697171 -0.273734 -0.223243 -0.370463 -0.338665 0.264285 -0.335282 -0.393533 0.454581 -0.797755 0.101963 0.203329 0.219391 0.224651 0.202547 0.191376 0.186071 0.282737 0.222946 0.197401 0.191157 0.185482 0.187393 0.195538 0.197080 0.267520 0.241051 0.209585 0.208638 0.214865 0.292849 0.269962 0.270502 0.273185 0.246201 0.245647 0.238364 0.229399 0.242471 0.381278 0.00000 -1.72813997e+00 6.50907141e-02 -1.05185524e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3925 0.1654 -2.6735 5.1448 -147.2183 -195.7503 -164.4746 -6.4934 -6.3596 1.7638 21.9294 -26.6026 4.6731 -6.4934 -6.3596 1.7638 -273.5986 -231.0518 136.2681 -1.3656 -2.1871 73.2217 -45.4294 -44.2305 -20.0705 -11.6503 -14102.1056 -5916.6489 -2034.7269 -885.0548 -98.9954 -598.1799 23.8913 16.9339 -461.1728 -3491.1779 -2734.6634 -1338.9238 -178.8079 116.8683 -241.6462 0 -1607.6530403 5.427E-9 1.956E-5 16.3039932,-19.7783494,3.4743563,-4.8276869,-4.7281733,1.3113777 C01 [X(C22H29N1O4S1)] -1.72814 0.0650907 -1.0518552 @ 0.000023881 -0.000000498 -0.000050348 -0.000009391 -0.000045067 0.000004292 -0.000000928 0.000007436 -0.000002980 0.000006537 0.000000431 -0.000018973 0.000012631 0.000045562 -0.000019221 0.000060778 0.000105116 -0.000046212 -0.000006379 -0.000011146 -0.000015662 0.000030967 0.000005075 0.000020756 -0.000004249 0.000000520 0.000005903 -0.000041388 -0.000037361 0.000058977 0.000009842 -0.000006799 -0.000007611 -0.000011435 0.000008331 0.000014589 -0.000041765 -0.000025254 0.000040566 0.000010306 -0.000007173 -0.000002589 0.000000371 0.000010330 -0.000006610 0.000013505 0.000009482 0.000006101 -0.000009327 -0.000025756 -0.000006830 -0.000016047 0.000007039 0.000008501 0.000003154 -0.000016876 0.000018912 -0.000000106 -0.000003664 -0.000021633 -0.000003632 -0.000029109 -0.000005756 0.000013236 0.000030643 -0.000020491 0.000004827 0.000031399 0.000023752 0.000018565 0.000017389 0.000012226 0.000006737 -0.000009036 -0.000003996 -0.000027289 0.000009461 -0.000019581 0.000007736 0.000009651 0.000006674 -0.000033202 -0.000095713 0.000060867 0.000004644 0.000003455 -0.000004907 -0.000006797 -0.000004095 0.000006833 -0.000006689 -0.000010916 0.000001788 -0.000017409 0.000007176 -0.000010449 0.000000475 -0.000007312 0.000004448 0.000004458 -0.000004024 -0.000004407 0.000002602 -0.000002224 -0.000002694 0.000016007 0.000000253 -0.000004929 -0.000004303 -0.000004319 0.000005157 0.000002399 0.000008063 -0.000002782 0.000003457 0.000001912 -0.000002254 -0.000000706 -0.000007695 0.000001128 -0.000002462 0.000007688 0.000001218 -0.000004764 -0.000000996 0.000004837 0.000003622 0.000015290 -0.000001350 0.000008359 0.000008415 -0.000005045 0.000000813 -0.000014001 0.000002504 0.000007274 0.000005701 -0.000008237 0.000001217 0.000005796 0.000013156 0.000001055 0.000006869 -0.000011245 0.000001844 0.000003183 -0.000003160 -0.000002435 0.000002676 0.000005947 0.000001861 -0.000007881 0.000005501 -0.000009575 0.000006665 -0.000000351 -0.000006425 0.000002946 -0.000008056 -0.000000988 -0.000002694 0.000004051 -0.000007654 0.000011218 -0.000011371 -0.000007049 -0.000010133 -0.000013968 -0.000000768 -0.000005428 0.000005013 374.3046999999997 AuxInfo=1/0/N:18,27,14,12,11,9,7,8,24,25,21,22,16,17,19,20,10,26,23,13,15,28,6,4,5,2,3,1/E:(9,10)(11,12)(13,14)(15,16)(26,27)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:57SO1O1OO1NCCCCCCC3CC3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s6s8;s9;s11;s6;s12;s1;s13;s13;s14;s15;s15;s16;s17;s21s22;s19;s20;s24s25;s26;s4s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s18;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000295563 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H29NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.3046999999997 0 1 AuxInfo=1/0/N:18,27,14,12,11,9,7,8,24,25,21,22,16,17,19,20,10,26,23,13,15,28,6,4,5,2,3,1/E:(9,10)(11,12)(13,14)(15,16)(26,27)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:57SO1O1OO1NCCCCCCC3CC3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s6s8;s9;s11;s6;s12;s1;s13;s13;s14;s15;s15;s16;s17;s21s22;s19;s20;s24s25;s26;s4s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s18;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20720.inp" -scrdir="/scratch/" chk=000295563-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 000295563 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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| 0.000269 0.000061 0.068871 0.022854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.026498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2737.6528031015 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 C22H29NO4S 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 0 374.3046999999997 AuxInfo=1/0/N:18,27,14,12,11,9,7,8,24,25,21,22,16,17,19,20,10,26,23,13,15,28,6,4,5,2,3,1/E:(9,10)(11,12)(13,14)(15,16)(26,27)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:57SO1O1OO1NCCCCCCC3CC3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s6s8;s9;s11;s6;s12;s1;s13;s13;s14;s15;s15;s16;s17;s21s22;s19;s20;s24s25;s26;s4s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s18;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1665407 0.0845675 0.0649475 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= 20556 LenP2D= 60166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.39D-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= 319 319 319 319 319 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1606.69366286426 -1605.75325236956 0.940410494703 -1606.16982118782 -0.416568818257 -1604.51863906138 1.651182126434 -1607.41937131953 -2.900732258145 -1607.33317764657 0.086193672956 -1607.63021421344 -0.297036566864 -1607.64105857895 -0.010844365513 -1607.64803670801 -0.006978129055 -1607.65241868383 -0.004381975825 -1607.65284208972 -0.000423405885 -1607.65287404735 -0.000031957639 -1607.65289127627 -0.000017228918 -1607.65306687501 -0.000175598741 -1607.65306801764 -0.000001142622 -1607.65306396249 0.000004055148 -1607.65307245954 -0.000008497054 -1607.65307387066 -0.000001411121 -1607.65307390393 -0.000000033266 -1607.65307390718 -0.000000003249 -1607.65307390762 -0.000000000442 -1607.65307390770 -0.000000000076 -1607.65307390771 -0.000000000018 -1607.65307391 23 1.600465582852e+03 -9.238203542149e+03 3.292432082288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382540 IEndB= 382540 NGot= 402653184 MDV= 402407347 LenX= 402407347 LenY= 402287190 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= 402652264 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= 640000000 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= 6.59D+02 1.72D+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= 2.88D+02 2.81D+00. 171 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 9.85D-01 1.12D-01. 171 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 3.55D-04 1.38D-03. 104 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 4.50D-08 2.02D-05. 8 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 5.48D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 2.60D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 799 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.138 -13.955 314.161 22.472 -11.777 262.031 469.037 -70.515 588.106 42.288 -59.375 625.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12827S 2018-04-18T11:09:14.000+02:00 -88.31557 -18.80299 -18.78064 -18.77862 -18.75643 -14.05705 -10.02986 -9.97308 -9.97222 -9.94996 -9.94725 -9.94479 -9.94410 -9.93720 -9.93594 -9.92351 -9.92083 -9.91903 -9.91900 -9.91445 -9.91387 -9.89778 -9.88309 -9.88194 -9.88039 -9.87819 -9.87762 -9.87299 -7.90608 -5.92583 -5.92455 -5.92319 -1.00637 -0.98993 -0.92530 -0.89420 -0.87170 -0.81870 -0.78593 -0.74472 -0.72799 -0.71212 -0.71176 -0.69809 -0.69172 -0.67988 -0.66239 -0.63284 -0.62574 -0.59732 -0.58536 -0.57191 -0.56937 -0.54934 -0.54070 -0.52119 -0.51248 -0.50440 -0.50262 -0.48012 -0.47273 -0.45156 -0.45027 -0.43713 -0.42329 -0.41997 -0.41624 -0.41317 -0.41096 -0.40828 -0.40147 -0.39718 -0.39460 -0.39278 -0.39126 -0.38405 -0.37662 -0.36701 -0.36429 -0.36403 -0.35249 -0.35193 -0.34565 -0.34500 -0.33777 -0.33356 -0.33215 -0.32002 -0.31637 -0.31414 -0.30931 -0.28967 -0.28556 -0.28226 -0.27268 -0.27179 -0.26901 -0.26590 -0.26462 -0.26348 -0.26007 -0.25704 -0.25363 -0.25030 -0.24682 -0.23880 -0.22737 -0.19750 -0.10871 -0.08761 -0.08335 -0.07010 -0.04754 -0.03087 -0.01403 -0.00474 0.01539 0.04476 0.06705 0.07141 0.07786 0.08951 0.09153 0.09486 0.09621 0.09938 0.10261 0.10876 0.11397 0.11852 0.12248 0.13012 0.13247 0.13339 0.14101 0.14507 0.14793 0.14941 0.15173 0.15596 0.15896 0.16105 0.16526 0.16783 0.17035 0.17277 0.18050 0.18249 0.18617 0.18796 0.19363 0.19497 0.19848 0.20330 0.20425 0.20890 0.21501 0.22229 0.22690 0.23009 0.23198 0.24064 0.24251 0.24652 0.24912 0.24997 0.26205 0.26333 0.26643 0.26855 0.27998 0.28371 0.28537 0.29043 0.29560 0.30003 0.30254 0.30795 0.31518 0.31653 0.31701 0.32352 0.32568 0.32974 0.33380 0.33994 0.34154 0.34320 0.35022 0.35173 0.35735 0.36142 0.36947 0.37177 0.37302 0.37629 0.38106 0.38266 0.38573 0.39160 0.39468 0.39668 0.39895 0.40227 0.41336 0.41476 0.42240 0.43070 0.43781 0.44041 0.44810 0.45970 0.46714 0.47072 0.47662 0.48703 0.49433 0.49709 0.50186 0.50583 0.51725 0.52048 0.53091 0.53576 0.54719 0.55840 0.56967 0.57188 0.58710 0.59382 0.59997 0.60235 0.60749 0.61306 0.61834 0.63883 0.64160 0.65537 0.66153 0.66347 0.67911 0.69181 0.70267 0.70376 0.72124 0.73260 0.74365 0.76937 0.77709 0.78924 0.79626 0.82329 0.82936 0.83330 0.84360 0.84795 0.85718 0.86539 0.87131 0.87582 0.89043 0.91123 0.92369 0.92823 0.94132 0.95908 0.96443 0.96609 0.97872 0.98116 0.98408 0.98898 0.99725 1.00246 1.00584 1.02591 1.04043 1.04478 1.04969 1.05153 1.06771 1.07726 1.08142 1.09014 1.09680 1.11072 1.11611 1.12548 1.13906 1.15487 1.15921 1.17191 1.18610 1.19305 1.19618 1.21105 1.21992 1.24781 1.25037 1.27259 1.27967 1.30510 1.33136 1.34251 1.39408 1.41830 1.43262 1.46430 1.50044 1.51350 1.54928 1.58472 1.62428 1.73010 5.07631 5.13913 5.17651 7.40816 22.25671 22.27814 22.48051 22.48908 22.50427 22.54317 22.55479 22.56746 22.57863 22.58790 22.59289 22.62400 22.62922 22.64394 22.65372 22.67360 22.67927 22.69141 22.70078 22.73108 22.75096 22.77725 31.53611 41.43023 41.44547 41.46672 41.55149 191.65372 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 S O O O O 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 0.934448 -0.516221 -0.507874 -0.448370 -0.261603 -0.488029 -0.360108 -0.368045 -0.376012 -0.461205 -0.373242 -0.352877 0.517838 -0.356885 0.006096 -0.350334 -0.347486 -0.697139 -0.273829 -0.223328 -0.370381 -0.338553 0.264355 -0.335133 -0.393695 0.454696 -0.797753 0.101972 0.203320 0.219395 0.224640 0.202554 0.191393 0.186097 0.282630 0.222911 0.197416 0.191163 0.185501 0.187401 0.195556 0.197104 0.267718 0.241033 0.209575 0.208632 0.214859 0.292913 0.269924 0.270489 0.273159 0.246139 0.245686 0.238353 0.229390 0.242461 0.381283 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 S O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.934448 -0.516221 -0.507874 -0.067086 -0.261603 -0.488029 0.062608 0.059149 0.001478 0.044336 0.015337 0.020025 0.517838 0.035775 0.006096 -0.082616 -0.106454 -0.064073 0.019084 0.046596 -0.099892 -0.065393 0.264355 -0.088993 -0.148009 0.454696 -0.087549 0.101972 0.00000 -1.69930197e+00 -1.01647561e-01 1.09496122e+00 3.16137721e+02 -1.39547243e+01 3.14161106e+02 2.24720064e+01 -1.17767395e+01 2.62031273e+02 -38.3266 -7.7877 -0.0008 0.0007 0.0012 2.0533 5.6577 11.3573 17.0296 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 -38.2948 9.9614 15.4183 17.4813 29.5096 40.9128 43.6537 48.9649 53.8090 72.2215 77.5120 86.8333 100.5101 102.4854 113.8348 120.3164 143.0409 149.9936 160.9798 174.1203 177.3165 220.3723 221.2501 229.2357 229.8400 254.1979 281.0268 283.7346 291.5484 317.4101 338.0913 361.3211 380.8258 388.1607 404.5760 411.0438 415.7254 440.6031 459.0486 472.8160 492.2551 496.6506 508.0637 543.6270 581.6272 585.9389 606.3943 620.7460 630.0410 687.1239 702.2766 706.0874 720.8874 728.7232 754.0268 759.6214 775.1843 785.2984 804.3723 816.3349 823.2869 833.1401 845.9656 858.6990 866.6570 890.6189 900.7255 930.8636 954.2761 956.6844 977.6204 983.6228 986.0600 988.6386 993.7320 994.6447 1000.4681 1005.7025 1020.9071 1030.7155 1049.6443 1050.3106 1055.6989 1066.2994 1080.5050 1084.7093 1119.1908 1120.1019 1132.1983 1146.9220 1152.4715 1185.6905 1190.6767 1210.1702 1214.9267 1218.3590 1232.7393 1250.3001 1267.6101 1280.9604 1284.2814 1294.0276 1297.4756 1298.1593 1304.7601 1317.9734 1322.4652 1323.0664 1348.3538 1356.3944 1358.5182 1365.3868 1370.0071 1380.8160 1388.4136 1390.6719 1400.6803 1435.8846 1457.4776 1462.4444 1463.9188 1469.0998 1469.5414 1472.6892 1474.3138 1474.5741 1476.6709 1477.2902 1484.6815 1489.4870 1495.3784 1559.0112 1593.0962 1596.2371 1615.8512 1639.1451 2948.9333 2951.2117 2959.5420 2964.5649 2968.8442 2970.6048 2971.4894 2980.9382 2984.2781 2985.4580 2992.8236 3008.9157 3018.1867 3030.6246 3037.4284 3047.0895 3064.0818 3067.1132 3069.6134 3094.2104 3137.4624 3141.2375 3150.6833 3156.5957 3163.0193 3167.1284 3171.5697 3178.6526 3534.4629 1.0222 5.1775 5.2110 5.4015 4.1757 4.2704 5.3969 1.6621 4.0988 4.4459 3.9614 5.3061 4.0838 2.2674 3.7054 3.1967 5.8555 1.9138 3.0893 3.9057 7.1253 5.1531 7.7200 1.1279 7.4590 5.3760 4.9831 4.5743 4.2799 4.4742 2.9307 3.8551 3.7146 5.6463 2.9090 5.8686 3.1609 4.9385 2.8083 4.1444 4.9768 2.8185 3.3375 3.3766 1.4449 3.8526 3.7371 6.9311 6.4658 3.8556 3.7469 3.6774 1.0660 1.1199 1.6769 2.3736 5.0859 3.0758 9.4960 1.3747 1.4136 1.3219 1.2966 1.7062 1.7824 1.8825 1.5749 7.6211 1.3938 1.7701 1.3564 1.3724 1.8728 2.2669 2.5633 2.0290 3.4835 1.4235 2.6688 3.4831 1.6515 2.2970 2.5303 2.9199 2.0922 2.3662 2.3949 1.2873 1.4907 1.7576 1.5772 1.1379 1.6676 1.1974 1.2778 3.0294 1.3960 1.3182 1.3561 1.1194 1.2385 1.1678 1.2961 1.2924 1.3717 1.4374 2.4798 1.4086 1.4804 1.6331 1.6609 1.9057 2.2549 4.3750 1.2196 3.0718 1.3163 3.8718 1.0814 1.0735 1.0700 1.0470 1.0776 2.3415 1.0975 1.1011 1.0472 1.0725 1.0855 1.0939 2.6259 7.1723 6.1716 6.6732 6.2099 8.3747 1.0589 1.0588 1.0595 1.0598 1.0578 1.0381 1.0598 1.0619 1.0376 1.0964 1.0993 1.1008 1.1029 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