Gaussian 09 GINC-KIMIK2131 CBGUSER 000029481 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.2420999999998 1 1 AuxInfo=1/0/N:10,11,22,23,8,18,19,20,21,6,7,14,15,16,17,3,4,5,9,12,13,2,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:53N4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s1;s1;s1;s5;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3995.inp" -scrdir="/scratch/" chk=000029481.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029481 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 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 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 9 10 11 3 4 5 6 24 25 7 26 27 12 28 29 8 30 31 8 32 33 36 37 13 34 35 38 39 40 41 42 43 14 15 16 17 18 44 19 45 20 46 21 47 22 48 22 49 23 50 23 51 52 53 1.5033 1.5288 1.5288 1.5287 1.5427 1.5435 1.5319 1.5255 1.086 1.0884 1.5255 1.0971 1.0885 1.5024 1.0945 1.0935 1.5308 1.0848 1.0992 1.5308 1.0875 1.097 1.097 1.0971 1.5003 1.0943 1.0917 1.0959 1.0846 1.0929 1.0919 1.0858 1.0911 1.3896 1.3896 1.3905 1.3906 1.3948 1.0868 1.3949 1.0858 1.3948 1.0867 1.3949 1.0861 1.3947 1.0861 1.3949 1.0861 1.3947 1.0861 1.3948 1.0861 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 9 9 10 1 1 1 3 3 4 2 2 2 6 6 24 2 2 2 7 7 26 2 2 2 12 12 28 3 3 3 8 8 30 4 4 4 8 8 32 6 6 6 7 7 36 1 1 1 13 13 34 1 1 1 38 38 39 1 1 1 41 41 42 5 5 14 9 9 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 9 10 11 10 11 11 3 4 5 4 5 5 6 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 8 30 31 30 31 31 8 32 33 32 33 33 7 36 37 36 37 37 13 34 35 34 35 35 38 39 40 39 40 40 41 42 43 42 43 43 14 15 15 16 17 17 18 44 44 19 45 45 20 46 46 21 47 47 22 48 48 22 49 49 23 50 50 23 51 51 19 52 52 21 53 53 110.1942 110.192 110.1916 108.7355 108.7414 108.744 108.0491 107.012 106.5465 112.7754 110.4164 111.7179 111.9056 118.0746 111.9521 108.139 102.3527 102.9448 111.5754 110.5055 117.1777 108.0617 105.5859 103.2813 111.4791 113.5316 114.0152 105.8219 105.3534 105.9432 111.6183 117.8275 107.8736 108.1225 107.3815 103.2612 111.6288 113.2737 109.5798 107.7227 109.0291 105.3495 113.6194 109.945 108.705 108.8262 109.5528 105.9069 113.0698 109.8794 110.212 108.7729 106.8168 107.9197 107.9204 114.3896 110.4675 105.2537 107.9946 110.4694 108.8872 115.2776 108.3994 107.7213 100.9958 114.488 119.6101 119.6159 120.774 119.6826 119.6926 120.6248 119.6149 121.4328 118.9279 119.6019 121.541 118.8449 119.6918 121.2161 119.0848 119.6783 121.3828 118.9322 120.0004 120.0064 119.992 120.0068 120.0026 119.99 119.9973 120.0049 119.9975 120.0001 120.0043 119.9952 120.002 120.0013 119.9966 120.0078 120.0005 119.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 9 9 9 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 28 28 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 1 1 34 34 35 35 5 5 15 15 5 5 14 14 9 9 17 17 9 9 16 16 12 12 44 44 12 12 45 45 13 13 46 46 13 13 47 47 14 14 48 48 15 15 49 49 16 16 50 50 17 17 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 4 5 3 4 5 3 4 5 13 34 35 13 34 35 13 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 12 28 29 12 28 29 12 28 29 8 30 31 8 30 31 8 30 31 8 32 33 8 32 33 8 32 33 14 15 14 15 14 15 7 36 37 7 36 37 7 36 37 6 36 37 6 36 37 6 36 37 16 17 16 17 16 17 18 44 18 44 19 45 19 45 20 46 20 46 21 47 21 47 22 48 22 48 22 49 22 49 23 50 23 50 23 51 23 51 19 52 19 52 18 52 18 52 21 53 21 53 20 53 20 53 179.9968 -58.3021 61.3403 60.0021 -178.2968 -58.6544 -60.0014 61.6996 -178.658 -179.9979 58.269 -60.5323 -59.127 179.14 60.3387 59.128 -62.6051 178.5936 -165.9797 -49.2215 76.1639 73.148 -170.0938 -44.7085 -45.1053 71.6529 -162.9617 -176.9067 -55.7531 74.0515 -56.031 65.1226 -165.0728 62.2186 -176.6278 -46.8232 88.3717 -38.125 -157.381 -29.6984 -156.1951 84.5488 -155.4667 78.0366 -41.2194 -148.1109 91.6344 -26.253 -29.4342 -149.6889 92.4237 95.629 -24.6257 -142.5131 177.0894 57.6881 -63.7791 59.9945 -59.4068 179.1259 -66.3677 174.231 52.7637 60.8024 -65.1791 178.5404 -167.4766 66.5419 -49.7386 -59.2329 174.7856 58.5051 61.3742 -60.4303 -177.7418 -176.9462 61.2494 -56.0621 -66.9578 171.2377 53.9262 -89.9702 90.0059 33.9097 -146.1141 145.8646 -34.1592 -28.9313 93.3017 -151.1872 102.2195 -135.5476 -20.0365 -146.9649 -24.7319 90.7792 -30.3554 -153.2053 91.4304 94.6003 -28.2496 -143.6139 -151.56 85.5901 -29.7742 -89.9756 89.996 32.3775 -147.6509 148.6231 -31.4053 179.9906 -1.8259 0.0147 178.1982 -179.9817 1.3052 -0.0058 -178.7189 179.9911 -1.003 0.0198 179.0256 -179.9824 0.9687 -0.0111 -179.06 -0.0091 179.5834 -178.2381 1.3544 -0.0088 -179.7147 178.739 -0.9668 -0.0172 179.7667 -179.0443 0.7396 -0.0003 -179.7796 179.072 -0.7074 -0.0054 179.8562 -179.5979 0.2637 0.0144 -179.8473 179.7203 -0.1414 0.006 179.9126 -179.7779 0.1287 0.0028 -179.9038 179.7821 -0.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 17556 LenP2D= 55474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.77D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00171 0.00236 0.00315 0.00322 0.00533 0.00714 0.00806 0.00824 0.01640 0.01671 0.01810 0.02013 0.02105 0.02156 0.02157 0.02158 0.02158 0.02159 0.02159 0.02161 0.02165 0.02170 0.02181 0.02187 0.02190 0.02202 0.02214 0.02232 0.02490 0.03526 0.03742 0.04041 0.04083 0.04280 0.04669 0.04770 0.04789 0.04858 0.05110 0.05380 0.05409 0.05470 0.05558 0.05590 0.05708 0.05823 0.05841 0.05883 0.06448 0.07166 0.07760 0.08205 0.08272 0.08342 0.08413 0.08800 0.09017 0.09704 0.09836 0.10078 0.10969 0.12146 0.12445 0.12678 0.13368 0.13975 0.15529 0.15794 0.15925 0.15958 0.15986 0.15996 0.15996 0.15997 0.15999 0.15999 0.16002 0.16017 0.16040 0.16158 0.16193 0.16309 0.16744 0.17719 0.18949 0.20849 0.21795 0.21999 0.22002 0.22016 0.22935 0.23356 0.23456 0.24117 0.25503 0.26031 0.26334 0.26784 0.27989 0.28344 0.28543 0.29187 0.29816 0.30035 0.30912 0.31015 0.32029 0.33382 0.33583 0.33765 0.33998 0.34008 0.34015 0.34031 0.34254 0.34406 0.34442 0.34530 0.34671 0.34771 0.34914 0.34996 0.35122 0.35190 0.35210 0.35237 0.35247 0.35255 0.35265 0.35267 0.35268 0.35271 0.35294 0.35317 0.35394 0.35607 0.35657 0.36119 0.37734 0.41183 0.42294 0.42328 0.42803 0.42999 0.46394 0.46494 0.46508 0.46573 0.46947 0.47229 0.47353 0.49881 RFO step: Lambda=-3.34040460D-08. 1 2 0.00033580 0.00000010 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 3.14185 2.98357 2.88262 2.87833 2.95032 2.94454 2.97892 2.92541 2.09207 2.09051 2.93385 2.08715 2.09294 2.88698 2.08881 2.08893 2.93969 2.08665 2.08886 2.93754 2.08187 2.08819 2.08807 2.08903 2.86282 2.07827 2.07877 2.07760 2.07737 2.07286 2.07881 2.07515 2.07419 2.68162 2.68237 2.68534 2.68473 2.67029 2.07414 2.66827 2.07397 2.66821 2.07381 2.66709 2.07388 2.67156 2.06926 2.67270 2.06935 2.67231 2.06859 2.67312 2.06854 2.06895 2.06874 1.91675 1.94064 1.94834 1.90858 1.88714 1.86070 1.91294 1.88753 1.84262 1.91718 1.91801 1.98322 2.01584 1.94880 1.84482 1.93721 1.87231 1.83101 1.95489 1.92888 1.93025 1.91147 1.86740 1.86798 2.03482 1.88199 1.91520 1.88454 1.87060 1.87033 1.94653 1.93837 1.89554 1.91517 1.91962 1.84586 1.96612 1.90760 1.88713 1.92513 1.92177 1.85224 1.95599 1.91767 1.90439 1.90025 1.92687 1.85603 2.01383 1.83542 1.84523 1.93405 1.93205 1.89684 1.89519 1.90808 1.92616 1.91398 1.90145 1.91879 1.88787 1.92272 1.90988 1.91043 1.91128 1.92132 2.10883 2.10375 2.06932 2.10373 2.10365 2.07371 2.10762 2.09406 2.08117 2.10875 2.09276 2.08156 2.10505 2.09472 2.08306 2.10544 2.09522 2.08230 2.09646 2.09185 2.09475 2.09581 2.09258 2.09473 2.09482 2.09283 2.09542 2.09488 2.09299 2.09521 2.08780 2.09774 2.09746 2.09208 2.09547 2.09548 -2.92321 -0.83345 1.29507 1.24519 -2.94823 -0.81972 -0.83033 1.25944 -2.89524 -3.02168 1.12496 -0.88044 -0.88773 -3.02428 1.25351 1.13174 -1.00480 -3.01020 -3.00300 -0.91538 1.19712 1.16061 -3.03495 -0.92244 -0.87568 1.21194 -2.95874 -3.07386 -0.98637 1.12825 -0.96363 1.12386 -3.04471 1.08689 -3.10881 -0.99419 1.64808 -0.58699 -2.56841 -0.42343 -2.65850 1.64327 -2.61763 1.43049 -0.55093 -2.69650 1.45017 -0.61517 -0.60940 -2.74592 1.47193 1.54710 -0.58942 -2.65476 -2.88992 1.27152 -0.76008 1.33175 -0.78999 -2.82160 -0.82431 -2.94605 1.30554 1.03850 -1.10369 -3.12646 -3.00388 1.13712 -0.88565 -1.01288 3.12812 1.10535 1.11467 -1.03186 -3.04079 -3.02212 1.11454 -0.89440 -1.00328 3.13338 1.12445 -1.60140 1.59526 0.51900 -2.56753 2.52876 -0.55777 -0.52491 1.59014 -2.66450 1.63051 -2.53763 -0.50908 -2.62908 -0.51403 1.51452 -0.48429 -2.60935 1.64249 1.65241 -0.47265 -2.50399 -2.59230 1.56582 -0.46552 -1.60389 1.60814 0.47908 -2.59208 2.58497 -0.48618 -3.12225 -0.00846 -0.03465 3.07914 3.12126 -0.00398 0.03351 -3.09174 -3.10037 0.01221 -0.02802 3.08456 3.09936 -0.01921 0.02700 -3.09157 0.01116 3.13662 -3.10283 0.02262 -0.00884 -3.13777 3.11652 -0.01242 0.00948 3.13464 -3.10329 0.02187 -0.00744 -3.13410 3.11130 -0.01537 0.01415 3.13484 -3.11127 0.00942 -0.01531 -3.13600 3.11361 -0.00708 0.01055 3.13340 -3.11458 0.00827 -0.01157 -3.13442 3.11508 -0.00777 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00009 0.00006 -0.00002 0.00003 0.00001 0.00010 -0.00001 -0.00009 -0.00003 0.00001 -0.00011 -0.00014 0.00013 0.00011 0.00008 -0.00007 -0.00002 0.00007 -0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00009 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00001 0.00000 -0.00003 0.00003 -0.00017 0.00015 0.00001 0.00003 -0.00001 0.00005 -0.00003 0.00001 -0.00005 0.00005 0.00003 -0.00006 -0.00005 0.00006 -0.00002 -0.00003 0.00002 0.00001 -0.00026 0.00025 0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00006 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00010 0.00020 -0.00007 -0.00014 0.00016 -0.00001 -0.00008 0.00022 0.00008 0.00031 0.00030 0.00008 0.00031 0.00030 0.00014 0.00037 0.00036 -0.00048 -0.00050 -0.00054 -0.00048 -0.00050 -0.00054 -0.00058 -0.00060 -0.00064 0.00097 0.00096 0.00091 0.00094 0.00093 0.00088 0.00103 0.00102 0.00097 -0.00010 -0.00019 -0.00013 -0.00009 -0.00018 -0.00012 -0.00024 -0.00033 -0.00026 0.00017 0.00020 0.00013 0.00009 0.00013 0.00005 0.00001 0.00004 -0.00004 -0.00006 -0.00002 0.00008 0.00010 0.00015 0.00024 0.00012 0.00017 0.00026 -0.00013 -0.00018 -0.00020 -0.00013 -0.00018 -0.00019 -0.00008 -0.00013 -0.00014 0.00009 0.00001 0.00003 0.00017 0.00008 0.00010 0.00012 0.00004 0.00006 -0.00017 -0.00025 -0.00035 -0.00042 -0.00033 -0.00041 0.00034 0.00039 0.00038 0.00043 0.00048 0.00047 0.00043 0.00048 0.00047 -0.00027 -0.00031 -0.00028 -0.00025 -0.00029 -0.00026 -0.00020 -0.00023 -0.00021 -0.00018 -0.00023 -0.00034 -0.00039 -0.00033 -0.00039 -0.00012 -0.00005 -0.00004 0.00002 0.00014 0.00027 0.00007 0.00020 -0.00003 0.00009 0.00003 0.00015 0.00001 0.00004 -0.00003 0.00000 -0.00002 -0.00003 -0.00008 -0.00010 -0.00004 -0.00002 -0.00016 -0.00015 0.00000 0.00002 -0.00012 -0.00010 -0.00001 -0.00001 -0.00003 -0.00004 0.00005 0.00006 0.00007 0.00008 -0.00002 -0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00006 -0.00004 0.00004 0.00002 0.00004 0.00003 3.14203 2.98350 2.88257 2.87826 2.95035 2.94445 2.97900 2.92536 2.09207 2.09054 2.93390 2.08714 2.09294 2.88696 2.08881 2.08893 2.93977 2.08666 2.08885 2.93750 2.08190 2.08819 2.08807 2.08904 2.86286 2.07826 2.07877 2.07760 2.07738 2.07286 2.07884 2.07516 2.07420 2.68161 2.68240 2.68536 2.68471 2.67032 2.07415 2.66827 2.07397 2.66822 2.07382 2.66711 2.07387 2.67156 2.06926 2.67272 2.06935 2.67232 2.06859 2.67311 2.06855 2.06895 2.06874 1.91673 1.94063 1.94827 1.90863 1.88721 1.86070 1.91287 1.88757 1.84261 1.91714 1.91784 1.98346 2.01596 1.94869 1.84473 1.93727 1.87228 1.83104 1.95489 1.92898 1.93024 1.91138 1.86736 1.86799 2.03470 1.88184 1.91533 1.88465 1.87069 1.87026 1.94651 1.93844 1.89549 1.91518 1.91960 1.84587 1.96611 1.90757 1.88709 1.92521 1.92174 1.85226 1.95601 1.91767 1.90440 1.90028 1.92682 1.85601 2.01383 1.83539 1.84526 1.93389 1.93220 1.89686 1.89522 1.90807 1.92621 1.91396 1.90146 1.91874 1.88792 1.92274 1.90982 1.91038 1.91134 1.92130 2.10880 2.10377 2.06934 2.10347 2.10390 2.07372 2.10762 2.09401 2.08123 2.10874 2.09275 2.08158 2.10508 2.09464 2.08311 2.10541 2.09526 2.08229 2.09645 2.09187 2.09475 2.09581 2.09260 2.09471 2.09478 2.09287 2.09542 2.09490 2.09300 2.09519 2.08781 2.09773 2.09745 2.09210 2.09548 2.09545 -2.92325 -0.83354 1.29527 1.24511 -2.94837 -0.81956 -0.83034 1.25936 -2.89502 -3.02160 1.12527 -0.88014 -0.88765 -3.02397 1.25381 1.13188 -1.00443 -3.00984 -3.00349 -0.91588 1.19658 1.16013 -3.03545 -0.92298 -0.87626 1.21134 -2.95938 -3.07288 -0.98541 1.12916 -0.96269 1.12478 -3.04383 1.08792 -3.10779 -0.99322 1.64797 -0.58718 -2.56853 -0.42353 -2.65868 1.64315 -2.61787 1.43016 -0.55119 -2.69633 1.45037 -0.61505 -0.60931 -2.74579 1.47197 1.54711 -0.58938 -2.65479 -2.88998 1.27150 -0.76001 1.33185 -0.78985 -2.82136 -0.82418 -2.94588 1.30579 1.03837 -1.10387 -3.12666 -3.00400 1.13694 -0.88585 -1.01295 3.12799 1.10520 1.11476 -1.03186 -3.04077 -3.02195 1.11462 -0.89429 -1.00315 3.13342 1.12450 -1.60157 1.59501 0.51865 -2.56795 2.52842 -0.55818 -0.52457 1.59053 -2.66411 1.63093 -2.53715 -0.50861 -2.62865 -0.51355 1.51499 -0.48457 -2.60966 1.64220 1.65216 -0.47294 -2.50426 -2.59250 1.56559 -0.46573 -1.60406 1.60791 0.47874 -2.59247 2.58464 -0.48657 -3.12236 -0.00851 -0.03470 3.07916 3.12140 -0.00372 0.03358 -3.09154 -3.10040 0.01230 -0.02799 3.08471 3.09937 -0.01918 0.02697 -3.09157 0.01115 3.13658 -3.10291 0.02252 -0.00887 -3.13779 3.11635 -0.01256 0.00948 3.13466 -3.10341 0.02177 -0.00744 -3.13411 3.11127 -0.01540 0.01420 3.13491 -3.11121 0.00950 -0.01533 -3.13604 3.11357 -0.00714 0.01051 3.13338 -3.11464 0.00822 -0.01153 -3.13440 3.11512 -0.00774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.001838 0.000336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.036794e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 9 10 11 3 4 5 6 24 25 7 26 27 12 28 29 8 30 31 8 32 33 36 37 13 34 35 38 39 40 41 42 43 14 15 16 17 18 44 19 45 20 46 21 47 22 48 22 49 23 50 23 51 52 53 1.6626 1.5788 1.5254 1.5231 1.5612 1.5582 1.5764 1.5481 1.1071 1.1063 1.5525 1.1045 1.1075 1.5277 1.1054 1.1054 1.5556 1.1042 1.1054 1.5545 1.1017 1.105 1.105 1.1055 1.5149 1.0998 1.1 1.0994 1.0993 1.0969 1.1001 1.0981 1.0976 1.4191 1.4195 1.421 1.4207 1.4131 1.0976 1.412 1.0975 1.412 1.0974 1.4114 1.0974 1.4137 1.095 1.4143 1.0951 1.4141 1.0946 1.4146 1.0946 1.0948 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 9 9 10 1 1 1 3 3 4 2 2 2 6 6 24 2 2 2 7 7 26 2 2 2 12 12 28 3 3 3 8 8 30 4 4 4 8 8 32 6 6 6 7 7 36 1 1 1 13 13 34 1 1 1 38 38 39 1 1 1 41 41 42 5 5 14 9 9 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 9 10 11 10 11 11 3 4 5 4 5 5 6 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 8 30 31 30 31 31 8 32 33 32 33 33 7 36 37 36 37 37 13 34 35 34 35 35 38 39 40 39 40 40 41 42 43 42 43 43 14 15 15 16 17 17 18 44 44 19 45 45 20 46 46 21 47 47 22 48 48 22 49 49 23 50 50 23 51 51 19 52 52 21 53 53 109.8219 111.1903 111.6318 109.3535 108.1253 106.6103 109.6034 108.1475 105.5742 109.8463 109.8938 113.6303 115.4989 111.6577 105.7002 110.9941 107.2753 104.9093 112.0068 110.5164 110.5954 109.519 106.9939 107.0274 116.5865 107.8299 109.7328 107.976 107.1777 107.1619 111.5282 111.0603 108.6064 109.7311 109.986 105.7602 112.6503 109.2974 108.1243 110.3016 110.1092 106.1257 112.0702 109.8744 109.1138 108.8761 110.4014 106.3426 115.3838 105.1618 105.7241 110.8131 110.698 108.6811 108.5862 109.3247 110.3609 109.6632 108.9451 109.9386 108.1667 110.1635 109.4279 109.4596 109.5084 110.0837 120.8271 120.5361 118.5636 120.5348 120.5303 118.8146 120.7577 119.981 119.2424 120.8225 119.9062 119.2647 120.6107 120.0184 119.3503 120.6329 120.0473 119.3069 120.1186 119.8544 120.0205 120.0809 119.8961 120.019 120.0244 119.9104 120.0585 120.028 119.9197 120.0467 119.6221 120.1916 120.1753 119.8674 120.0617 120.0622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 9 9 9 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 28 28 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 1 1 34 34 35 35 5 5 15 15 5 5 14 14 9 9 17 17 9 9 16 16 12 12 44 44 12 12 45 45 13 13 46 46 13 13 47 47 14 14 48 48 15 15 49 49 16 16 50 50 17 17 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 3 4 5 3 4 5 3 4 5 13 34 35 13 34 35 13 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 12 28 29 12 28 29 12 28 29 8 30 31 8 30 31 8 30 31 8 32 33 8 32 33 8 32 33 14 15 14 15 14 15 7 36 37 7 36 37 7 36 37 6 36 37 6 36 37 6 36 37 16 17 16 17 16 17 18 44 18 44 19 45 19 45 20 46 20 46 21 47 21 47 22 48 22 48 22 49 22 49 23 50 23 50 23 51 23 51 19 52 19 52 18 52 18 52 21 53 21 53 20 53 20 -167.4877 -47.7529 74.2019 71.344 -168.9213 -46.9665 -47.5744 72.1604 -165.8848 -173.1296 64.4552 -50.4453 -50.8634 -173.2786 71.8208 64.8441 -57.5711 -172.4716 -172.0594 -52.4474 68.5902 66.4982 -173.8898 -52.8522 -50.1728 69.4392 -169.5232 -176.119 -56.5148 64.6441 -55.2119 64.3923 -174.4488 62.2741 -178.1216 -56.9628 94.4278 -33.6319 -147.1589 -24.261 -152.3206 94.1524 -149.9793 81.9611 -31.5659 -154.498 83.0886 -35.2467 -34.9162 -157.3296 84.3351 88.6425 -33.771 -152.1063 -165.5804 72.8527 -43.5494 76.3035 -45.2633 -161.6655 -47.2292 -168.7961 74.8017 59.5019 -63.2365 -179.1328 -172.1095 65.1521 -50.7442 -58.0337 179.2279 63.3316 63.8657 -59.1214 -174.2247 -173.1547 63.8582 -51.2451 -57.4834 179.5294 64.4261 -91.7533 91.4016 29.7366 -147.1085 144.8871 -31.958 -30.075 91.1084 -152.6644 93.4211 -145.3955 -29.1683 -150.6351 -29.4517 86.7755 -27.748 -149.505 94.1076 94.6761 -27.0809 -143.4683 -148.528 89.715 -26.6725 -91.896 92.1396 27.4492 -148.5152 148.1082 -27.8562 -178.8915 -0.4845 -1.9854 176.4217 178.8352 -0.2283 1.9198 -177.1437 -177.6383 0.6994 -1.6055 176.7322 177.58 -1.1009 1.547 -177.1338 0.6395 179.7148 -177.7792 1.2961 -0.5062 -179.7808 178.5632 -0.7114 0.5433 179.6016 -177.8055 1.2529 -0.4261 -179.571 178.2644 -0.8804 0.811 179.6133 -178.2628 0.5395 -0.877 -179.6795 178.3966 -0.4059 0.6044 179.5305 -178.4526 0.4736 -0.6629 -179.589 178.4809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.2420999999998 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 3.5001 -1.7591 -1.7462 4.2888 -86.7141 -125.9217 -122.7048 -0.1888 -2.5348 -3.1247 25.0661 -14.1415 -10.9246 -0.1888 -2.5348 -3.1247 80.8969 -2.3131 -2.4926 28.3731 29.9284 -1.2087 -19.2314 5.9570 -2.7764 -23.3151 -6719.9048 -1802.1923 -901.3442 -82.9638 -8.3442 63.2866 -13.8882 -5.0276 9.7951 -1702.1256 -1538.3500 -441.5112 -81.3956 -22.5434 -39.5220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2420999999998 AuxInfo=1/0/N:10,11,22,23,8,18,19,20,21,6,7,14,15,16,17,3,4,5,9,12,13,2,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:53N4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s1;s1;s1;s5;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4773071 0.1384498 0.1218721 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= 274 276 276 277 277 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 17376 LenP2D= 54414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.04D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 282 282 283 283 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -909.096385903991 -909.216636717852 -0.120250813861 -909.510635334103 -0.293998616251 -909.526333151750 -0.015697817647 -909.537086629681 -0.010753477931 -909.538206334878 -0.001119705197 -909.538271221144 -0.000064886266 -909.538280303767 -0.000009082622 -909.538462245799 -0.000181942032 -909.538462867791 -0.000000621992 -909.538462869374 -0.000000001583 -909.538463372499 -0.000000503125 -909.538463383970 -0.000000011471 -909.538463384502 -0.000000000533 -909.538463384593 -0.000000000090 -909.538463384565 0.000000000028 -909.538463385 16 9.063102861584e+02 -6.123155168463e+03 2.289948788929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826066. IVT= 275016 IEndB= 275016 NGot= 4160749568 MDV= 3270244443 LenX= 3270244443 LenY= 3270159902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37702884e+00 -6.92090763e-01 -6.87007146e-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 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 1 0.025403461 -0.008591993 -0.012724733 -0.011559575 0.001983389 -0.003912870 -0.005968906 -0.024673388 0.008881626 -0.023146178 0.005563296 0.013036684 -0.017334790 0.015612614 0.002294598 -0.015772467 -0.018921509 -0.007486075 -0.007178053 -0.009066440 0.002527621 -0.004300126 -0.011175621 0.005520482 0.019391920 0.011157138 0.010854688 0.025584836 0.000898204 -0.002324031 0.025694169 0.004961610 -0.027107852 0.017340821 0.001087344 -0.001066757 -0.019951746 -0.003409555 0.001267026 -0.009392078 0.002789125 -0.010403991 -0.006658083 0.005593548 0.011360744 0.008745948 -0.009005150 0.008091170 0.005390640 0.011824168 -0.005757730 -0.008001428 -0.000487975 -0.010760518 -0.004606138 0.001472968 0.012071324 0.007230136 -0.009971897 0.005964489 0.004146022 0.010269783 -0.007328441 -0.013703097 -0.000378337 0.001809142 0.013136064 0.000385490 -0.002479661 0.009143290 0.007656305 -0.006077102 -0.006988349 0.010342431 0.004915346 -0.000619655 0.006963561 0.001351209 0.009663257 -0.005257393 -0.004833864 0.004065475 -0.002508660 -0.006805977 0.006702939 -0.001404891 0.005650671 0.009335242 0.001551924 -0.000597313 -0.002470650 -0.001501385 -0.005564309 -0.003049393 0.010577846 -0.000399412 0.000319963 -0.000758258 0.005919256 -0.005636121 -0.004937251 -0.000374899 -0.007866246 0.000949848 -0.003120356 -0.005086444 -0.001140360 -0.000531289 0.001346896 -0.005959678 0.002148309 0.004784200 0.001434456 0.002133558 -0.009643908 -0.003557855 0.001110326 -0.000781345 0.000978207 0.000862099 0.007734975 0.007482189 0.005803936 -0.006821244 -0.000226114 0.001793993 -0.009280632 -0.003386187 0.001718413 0.004021124 0.000487984 -0.005462629 0.005599706 0.000580707 0.004424037 -0.003453155 -0.004042922 0.004288778 -0.004906895 0.004873476 -0.001389826 -0.003939376 0.000218089 -0.004838954 -0.002575328 0.000864007 0.005587048 0.003697091 -0.003864000 0.002648509 0.002459201 0.004646942 -0.002829038 -0.006041165 0.000580878 0.000727121 0.005795194 0.000439295 -0.000584573 0.027107852 0.008463625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -909.586072298488 -909.586087620748 -0.000015322260 -909.586087515573 0.000000105175 -909.586087688434 -0.000000172861 -909.586087700827 -0.000000012392 -909.586087701707 -0.000000000881 -909.586087701715 -0.000000000008 -909.586087701724 -0.000000000009 -909.586087702 8 9.045585663474e+02 -6.002603873600e+03 2.230949127596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826066. IVT= 275016 IEndB= 275016 NGot= 4160749568 MDV= 3270244443 LenX= 3270244443 LenY= 3270159902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.251352 -10.102039 -10.084653 -10.073696 -10.073308 -10.043885 -10.033552 -10.028063 -10.027659 -10.025832 -10.024973 -10.022743 -10.020448 -10.020345 -10.019781 -10.006051 -10.005302 -10.005210 -10.001342 -10.001242 -9.999305 -9.997978 -9.993602 -1.043143 -0.901296 -0.892173 -0.871370 -0.833983 -0.826307 -0.806856 -0.794818 -0.791826 -0.785102 -0.772097 -0.769260 -0.728471 -0.720064 -0.682504 -0.665738 -0.657167 -0.648867 -0.644431 -0.624698 -0.612973 -0.593557 -0.591988 -0.580705 -0.571547 -0.556950 -0.552343 -0.540817 -0.528315 -0.525034 -0.523023 -0.509298 -0.506224 -0.504881 -0.495236 -0.493037 -0.490047 -0.486973 -0.482069 -0.477219 -0.470350 -0.469563 -0.463561 -0.455636 -0.447204 -0.443826 -0.441424 -0.432607 -0.431820 -0.419818 -0.417105 -0.415794 -0.399664 -0.395964 -0.388912 -0.383460 -0.372167 -0.345309 -0.344062 -0.323806 -0.318885 -0.172135 -0.155810 -0.141561 -0.136616 -0.106011 -0.080978 -0.074597 -0.065693 -0.061793 -0.048191 -0.043594 -0.034864 -0.027684 -0.017852 -0.016202 -0.012830 -0.010908 -0.004623 -0.001302 0.002737 0.007929 0.013337 0.018494 0.019915 0.026935 0.029177 0.035427 0.038736 0.041112 0.044678 0.045500 0.049163 0.051506 0.057864 0.060078 0.070704 0.077964 0.080041 0.084892 0.089427 0.094109 0.098439 0.100855 0.107166 0.111741 0.121033 0.122654 0.127308 0.134148 0.142728 0.145310 0.150366 0.154802 0.159290 0.163392 0.165733 0.174587 0.180107 0.182656 0.185321 0.192449 0.193497 0.197393 0.201779 0.203893 0.208980 0.217489 0.221954 0.224186 0.228239 0.236765 0.240042 0.240919 0.248096 0.253103 0.258037 0.262497 0.266061 0.266921 0.274096 0.279377 0.286248 0.288085 0.292962 0.295004 0.304383 0.308777 0.314084 0.317382 0.320931 0.324341 0.331384 0.336737 0.339036 0.341481 0.349979 0.363090 0.367985 0.377812 0.380318 0.393996 0.400498 0.409928 0.415891 0.423400 0.438310 0.450325 0.463516 0.471482 0.480636 0.484972 0.501793 0.505092 0.507916 0.525175 0.528033 0.538204 0.546421 0.560913 0.563978 0.569444 0.581707 0.591882 0.609816 0.615926 0.635653 0.655982 0.662259 0.688360 0.721824 0.765490 0.775696 0.784161 0.798154 0.806220 0.814776 0.823416 0.828008 0.832312 0.843846 0.861715 0.877801 0.887514 0.893006 0.906625 0.916039 0.930306 0.936520 0.949927 0.957014 0.969932 0.983790 0.989746 1.002112 1.010498 1.027902 1.034012 1.050562 1.054269 1.075481 1.081135 1.088873 1.095313 1.103960 1.117781 1.123794 1.139800 1.152240 1.156194 1.162998 1.182483 1.191282 1.215140 1.222011 1.241383 1.258378 1.284388 1.299560 1.344516 1.382960 1.408948 1.502657 1.519420 22.217548 22.250906 22.360319 22.405712 22.423580 22.438351 22.443630 22.456480 22.465198 22.494088 22.506010 22.528940 22.544575 22.548350 22.555642 22.562479 22.562987 22.583659 22.593388 22.622142 22.660897 22.683934 31.355585 22.050382 15.961659 15.955954 15.955219 15.955015 15.954905 15.955180 15.954510 15.954608 15.956151 15.956364 15.955125 15.955452 15.955408 15.956075 15.957597 15.954306 15.954666 15.955620 15.955579 15.956020 15.957164 15.958295 1.736177 1.451323 1.412291 1.448564 1.483898 1.366730 1.426505 1.441944 1.593498 1.510651 1.604451 1.567801 1.515126 1.553882 1.306872 1.422854 1.481385 1.448801 1.429108 1.416645 1.154749 1.200991 1.167432 1.247069 1.063562 1.029754 1.006690 1.175595 1.133607 1.136571 1.282876 1.191881 1.216380 1.239840 1.145943 1.206626 1.191305 1.228780 1.262816 1.248162 1.201604 1.226577 1.265025 1.258626 1.237892 1.228373 1.040796 1.138084 1.239917 1.415105 1.111252 1.344831 1.422310 1.360457 1.348930 1.313719 1.184047 1.208782 1.148135 1.139864 1.214568 1.542442 1.385411 1.483786 1.368688 2.064741 1.479411 1.447220 1.608370 1.569170 1.210988 1.170462 1.298847 1.190973 1.231241 1.410675 1.277926 1.265018 1.349728 1.203935 1.437385 1.224235 1.188169 1.121480 1.348651 1.263855 1.232826 1.198934 1.212864 1.299658 1.267853 1.296448 1.226271 1.183305 1.429255 1.276640 1.416475 1.327759 1.441712 1.426608 1.377691 1.368980 1.517400 1.389586 1.300481 1.477777 1.074528 1.266444 1.338709 1.225824 1.258296 1.244609 1.501900 1.406421 1.336068 1.566685 1.313854 1.439081 1.295823 1.305458 1.388330 1.409671 1.410979 1.666719 1.386116 1.653952 1.631914 1.572253 1.621463 1.865989 1.441553 1.704948 1.628962 1.747022 1.751544 1.789685 1.761952 1.619844 1.630827 1.575731 1.794553 1.912432 1.685200 1.787546 1.699810 1.799448 1.762678 1.968352 1.966704 1.803611 1.844003 2.007581 2.134628 2.042280 2.362782 2.030059 2.062308 2.069067 1.952429 2.014952 2.043016 1.868873 1.886291 2.001311 1.971410 2.102892 2.006662 1.949781 2.018253 1.818515 1.893930 1.975208 2.121977 2.216653 3.050478 3.013299 2.443958 2.067343 2.092594 1.953163 2.049850 1.935099 2.052153 2.096808 2.094131 2.395985 2.204824 2.434414 2.170195 2.399075 2.609092 2.819975 2.805514 2.838161 2.906337 2.938766 2.938406 2.943247 2.997746 2.924681 3.006938 2.969891 2.841480 2.956698 2.971893 2.893749 2.997862 3.052647 3.020116 2.946250 3.010328 2.736837 2.814913 2.783125 2.717108 2.722193 2.636696 2.714570 2.752006 2.714069 2.736296 2.675278 2.753447 2.792144 2.739180 2.685018 2.808199 2.731166 2.841411 2.816350 2.763892 2.733851 2.777167 2.795364 2.799381 2.799600 2.764060 2.945967 2.984332 2.979198 2.930997 2.998627 3.142749 4.253897 57.406395 57.406794 57.410414 57.408350 57.407286 57.405898 57.407042 57.404567 57.402333 57.406509 57.403605 57.413194 57.398823 57.387091 57.383512 57.395539 57.388151 57.395805 57.384516 57.384604 57.381465 57.381688 80.066366 9.045585663474D+02 PT10412.300S Wed May 3 05:56:01 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15947 0.83067 0.82585 0.84599 1.01648 0.98877 0.99041 0.17958 0.15147 0.14888 1.17443 0.81377 0.73806 0.47085 0.71265 0.91981 0.91236 -0.18857 -0.08128 -0.08854 1.17416 0.81406 0.71689 0.66259 0.94615 0.87936 0.88798 0.25606 0.08587 0.15808 1.17419 0.81409 0.71843 0.66734 0.91611 0.92168 0.86483 0.19068 0.16475 0.14605 1.17415 0.81395 0.71629 0.74832 0.90581 0.86961 0.94818 0.15115 0.11272 0.30582 1.17420 0.81416 0.71889 0.64175 0.92646 0.86534 0.90330 0.18052 0.09744 0.14422 1.17420 0.81413 0.71964 0.64136 0.88582 0.89180 0.91684 0.13555 0.10757 0.15882 1.17423 0.81423 0.72175 0.60200 0.91969 0.89730 0.86470 0.21860 0.14196 0.08005 1.17425 0.81391 0.72654 0.73201 0.89859 0.91853 0.84759 0.08062 0.22648 0.15254 1.17422 0.81415 0.73426 0.71997 0.98207 0.93267 0.78125 0.24103 0.17059 0.09966 1.17421 0.81412 0.73194 0.73384 0.95702 0.75614 0.98529 0.23611 0.07262 0.23796 1.17430 0.81381 0.75147 0.35930 0.89277 0.79376 0.93809 -0.18184 0.21791 -0.26849 1.17427 0.81388 0.74694 0.36926 0.88620 0.90153 0.84956 -0.17380 -0.09823 0.07888 1.17433 0.81395 0.75040 0.53993 0.93555 0.77642 0.93449 0.05626 0.25339 0.20229 1.17432 0.81395 0.75134 0.53324 0.93878 0.77566 0.93102 0.10128 0.23759 0.14955 1.17434 0.81396 0.75215 0.53881 0.93688 0.88393 0.82043 0.05207 0.20265 0.22596 1.17434 0.81396 0.75268 0.53522 0.94157 0.88435 0.81498 0.09857 0.17025 0.19951 1.17438 0.81408 0.75617 0.52633 0.93311 0.74752 0.94442 0.05397 0.22730 0.06833 1.17438 0.81408 0.75619 0.52306 0.92596 0.74866 0.95086 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15961 0.83065 0.83180 0.83309 0.98449 0.97709 0.97495 0.25872 0.13996 0.16708 1.17467 0.81372 0.74159 0.52632 0.63662 0.90151 0.90894 -0.08326 -0.06641 -0.07501 1.17426 0.81410 0.71814 0.68899 0.91966 0.87406 0.87702 0.20979 0.09828 0.15337 1.17427 0.81412 0.71981 0.68412 0.89897 0.91503 0.85508 0.14369 0.15635 0.13312 1.17424 0.81400 0.71550 0.76818 0.89213 0.85531 0.93359 0.15944 0.11557 0.27106 1.17427 0.81421 0.72028 0.64988 0.90769 0.85729 0.89754 0.16687 0.09740 0.14628 1.17426 0.81416 0.71909 0.66465 0.86191 0.88247 0.91945 0.12720 0.11305 0.16135 1.17429 0.81427 0.72173 0.62188 0.90740 0.88714 0.86297 0.18014 0.14094 0.09981 1.17435 0.81393 0.73033 0.72651 0.90130 0.92843 0.79335 0.08386 0.26060 0.11564 1.17426 0.81417 0.73551 0.72205 0.97007 0.91812 0.79362 0.21318 0.17025 0.10282 1.17426 0.81415 0.73463 0.72646 0.93836 0.76763 0.97591 0.20287 0.07463 0.21419 1.17437 0.81392 0.74991 0.40665 0.87958 0.80030 0.90588 -0.18926 0.18113 -0.23394 1.17434 0.81397 0.74546 0.41115 0.87312 0.90379 0.82525 -0.17694 -0.16890 0.16086 1.17438 0.81402 0.75064 0.56295 0.91642 0.78195 0.91625 0.03638 0.25479 0.20194 1.17438 0.81402 0.75124 0.55284 0.93146 0.78681 0.89651 0.14808 0.22470 0.11515 1.17440 0.81400 0.75256 0.56150 0.92326 0.90007 0.78581 0.04040 0.20678 0.22966 1.17440 0.81401 0.75323 0.55598 0.93542 0.89449 0.77958 0.11451 0.12399 0.22152 1.17442 0.81412 0.75659 0.53669 0.92937 0.76107 0.91189 0.09658 0.20429 0.05205 1.17442 0.81412 0.75664 0.53503 0.90964 0.76767 0.92523 -0.02174 0.22393 0.15166 1.17442 0.81411 0.75719 0.53914 0.92634 0.90256 0.77383 0.06449 0.07366 0.20318 1.17442 0.81411 0.75709 0.54019 0.91166 0.91961 0.77155 -0.01231 0.14567 0.21290 1.17443 0.81415 0.75748 0.54696 0.94296 0.76143 0.89454 0.11686 0.21092 0.00619 1.17445 0.81413 0.76005 0.54773 0.95306 0.88309 0.75723 0.13068 0.01266 0.18290 0.51408 0.27761 0.51034 0.22984 0.51545 0.24548 0.51546 0.29197 0.51517 0.23246 0.51642 0.26371 0.52123 0.25611 0.51232 0.25718 0.51427 0.22636 0.51246 0.26313 0.51412 0.20267 0.51485 0.21652 0.51408 0.25298 0.51475 0.25988 0.50703 0.21537 0.51063 0.22356 0.51293 0.20789 0.50788 0.20453 0.51163 0.23524 0.51105 0.21338 0.51599 0.25289 0.51676 0.25819 0.51559 0.24016 0.51547 0.24856 0.51390 0.24201 0.51397 0.24203 0.51288 0.23534 0.51291 0.23504 0.51329 0.23732 0.51239 0.23017 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 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 H -0.157426 0.521326 -0.527661 -0.494563 -0.699019 -0.431708 -0.437594 -0.410573 -0.528306 -0.614033 -0.623107 0.511467 0.437918 -0.409727 -0.395182 -0.388435 -0.367121 -0.237068 -0.236591 -0.228925 -0.234897 -0.225904 -0.215981 0.208306 0.259823 0.239073 0.192572 0.252369 0.219871 0.222654 0.230497 0.259372 0.224409 0.283214 0.268629 0.232933 0.225364 0.277603 0.265812 0.279184 0.287587 0.253134 0.275565 0.231121 0.225053 0.244249 0.235970 0.244088 0.243998 0.251782 0.252050 0.249397 0.257435 1.00000 1.37772490e+00 -7.48308550e-01 -6.89201012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5018 -1.9020 -1.7518 4.3531 -81.8476 -122.0262 -125.5362 0.7606 -1.1957 1.0540 27.9558 -12.2229 -15.7329 0.7606 -1.1957 1.0540 92.7384 -8.7108 -11.7501 26.6157 50.8592 13.6384 -22.5778 0.8284 1.1170 -27.3020 -6863.1944 -2184.0250 -931.4537 -98.8773 59.5011 47.6536 -107.7931 -75.7990 -86.9204 -1714.3301 -1635.5107 -506.6309 -43.8388 -65.5459 -79.7610 0 -909.5860877 4.3E-9 1.143E-5 20.7844375,-9.087422,-11.6970155,0.5654822,-0.8889934,0.7836327 C01 [X(C22H30N1)] 1.3904946 -0.6328872 -0.6713567 @ 0.000057343 0.000011327 0.000004988 -0.000023826 -0.000012867 0.000044053 -0.000001912 -0.000031531 0.000014354 0.000011885 0.000006679 -0.000028502 -0.000010902 0.000017394 -0.000024871 0.000022830 0.000006136 -0.000009038 -0.000013312 -0.000009440 -0.000005338 -0.000011096 0.000003626 0.000020504 -0.000026730 -0.000017025 -0.000018350 -0.000003580 -0.000015309 0.000013020 -0.000007036 0.000008931 0.000008907 -0.000001109 -0.000011279 -0.000010151 0.000002624 0.000046196 -0.000011255 0.000008656 -0.000003887 -0.000014346 -0.000009197 -0.000000875 0.000009786 0.000000396 -0.000004853 0.000014813 -0.000002969 -0.000008362 -0.000000792 -0.000016295 -0.000004569 -0.000003285 0.000005411 0.000002595 -0.000005276 0.000004568 -0.000002584 0.000008706 0.000005541 0.000004423 -0.000002034 -0.000005541 -0.000000792 -0.000018020 -0.000002174 0.000009027 0.000000199 0.000008798 0.000001805 0.000004087 -0.000009938 0.000004183 0.000001951 -0.000007461 0.000001377 0.000005810 -0.000000831 0.000005211 0.000006020 0.000010546 -0.000014422 -0.000002701 0.000001972 0.000002610 -0.000014299 0.000002343 -0.000008299 0.000008333 0.000001770 -0.000002130 0.000005979 -0.000002114 0.000011256 0.000001816 0.000003021 0.000002993 0.000004974 0.000008281 0.000004432 0.000000752 -0.000005765 -0.000004197 0.000002119 0.000001988 -0.000005870 0.000004876 0.000000941 0.000000347 0.000010700 0.000004091 0.000002138 -0.000002836 0.000000357 -0.000008716 -0.000000049 -0.000000464 -0.000002916 -0.000007182 0.000011196 -0.000001097 0.000016553 -0.000000897 -0.000001607 0.000004734 -0.000000745 -0.000001399 0.000003117 0.000010104 -0.000015495 -0.000005730 -0.000001971 0.000007864 -0.000010310 -0.000008878 0.000006114 0.000004068 0.000001032 0.000005032 -0.000004533 -0.000001351 -0.000005146 -0.000010657 -0.000007637 0.000003943 -0.000009976 0.000002039 0.000008871 0.000007606 0.000000727 0.000004314 -0.000004568 -0.000004915 -0.000002881 -0.000011620 0.000000187 0.000008722 0.000002896 278.2420999999998 AuxInfo=1/0/N:10,11,22,23,8,18,19,20,21,6,7,14,15,16,17,3,4,5,9,12,13,2,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:53N4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s1;s1;s1;s5;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000029481 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H30N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.2420999999998 1 1 AuxInfo=1/0/N:10,11,22,23,8,18,19,20,21,6,7,14,15,16,17,3,4,5,9,12,13,2,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:53N4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s1;s1;s1;s5;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5870.inp" -scrdir="/scratch/" chk=000029481-Freq.chk nprocshared=8 mem=31GB #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 000029481 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 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 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000484 0.000105 0.085382 0.023784 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.641656e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.5100470117 290 672 290 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H30N(1+) 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 0 278.2420999999998 AuxInfo=1/0/N:10,11,22,23,8,18,19,20,21,6,7,14,15,16,17,3,4,5,9,12,13,2,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:53N4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s1;s1;s1;s5;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4773070 0.1384498 0.1218721 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 17376 LenP2D= 54414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.04D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 277 277 278 279 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -909.169826632680 -909.249701774038 -0.079875141358 -909.541315672591 -0.291613898553 -909.568437812043 -0.027122139452 -909.584478272157 -0.016040460114 -909.586060363481 -0.001582091324 -909.586173121701 -0.000112758220 -909.586186426952 -0.000013305251 -909.586204300355 -0.000017873404 -909.586204576206 -0.000000275851 -909.586204783725 -0.000000207518 -909.586205073651 -0.000000289927 -909.586205096156 -0.000000022505 -909.586205096563 -0.000000000407 -909.586205096638 -0.000000000075 -909.586205096619 0.000000000019 -909.586205097 16 9.045578079293e+02 -6.002603000668e+03 2.230948940631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826554. IVT= 275504 IEndB= 275504 NGot= 4160749568 MDV= 3270243955 LenX= 3270243955 LenY= 3270159414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566460. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 4.54D+02 9.90D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 8.44D+01 1.88D+00. 159 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 2.91D-01 5.39D-02. 159 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 3.99D-05 4.58D-04. 73 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 6.44D-09 6.80D-06. 3 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.83D-13 3.67D-08. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 4.35D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 714 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.433 1.903 201.315 1.454 -1.032 182.684 508.537 8.609 353.477 -7.090 -2.751 357.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5372.700S Wed May 3 06:07:38 2017 -14.25137 -10.10204 -10.08465 -10.07371 -10.07333 -10.04388 -10.03357 -10.02806 -10.02766 -10.02583 -10.02497 -10.02276 -10.02045 -10.02035 -10.01979 -10.00605 -10.00530 -10.00522 -10.00135 -10.00125 -9.99932 -9.99796 -9.99361 -1.04315 -0.90130 -0.89218 -0.87137 -0.83398 -0.82631 -0.80686 -0.79481 -0.79183 -0.78510 -0.77210 -0.76926 -0.72847 -0.72007 -0.68250 -0.66574 -0.65717 -0.64887 -0.64443 -0.62470 -0.61298 -0.59356 -0.59200 -0.58070 -0.57155 -0.55695 -0.55234 -0.54082 -0.52832 -0.52504 -0.52302 -0.50931 -0.50623 -0.50488 -0.49524 -0.49304 -0.49005 -0.48697 -0.48207 -0.47722 -0.47035 -0.46956 -0.46356 -0.45563 -0.44719 -0.44382 -0.44143 -0.43260 -0.43182 -0.41982 -0.41711 -0.41580 -0.39967 -0.39596 -0.38891 -0.38345 -0.37216 -0.34531 -0.34407 -0.32381 -0.31888 -0.17214 -0.15581 -0.14157 -0.13662 -0.10602 -0.08099 -0.07460 -0.06570 -0.06179 -0.04819 -0.04359 -0.03487 -0.02768 -0.01786 -0.01620 -0.01283 -0.01090 -0.00462 -0.00131 0.00274 0.00794 0.01333 0.01849 0.01992 0.02693 0.02917 0.03542 0.03873 0.04111 0.04468 0.04550 0.04916 0.05151 0.05787 0.06008 0.07071 0.07796 0.08005 0.08489 0.08943 0.09411 0.09844 0.10086 0.10715 0.11173 0.12104 0.12265 0.12730 0.13414 0.14273 0.14531 0.15036 0.15479 0.15928 0.16339 0.16572 0.17458 0.18010 0.18265 0.18530 0.19244 0.19348 0.19738 0.20176 0.20389 0.20898 0.21747 0.22195 0.22417 0.22822 0.23675 0.24002 0.24092 0.24809 0.25310 0.25802 0.26248 0.26605 0.26693 0.27411 0.27937 0.28624 0.28807 0.29296 0.29500 0.30438 0.30878 0.31408 0.31736 0.32092 0.32431 0.33137 0.33674 0.33903 0.34145 0.34997 0.36308 0.36799 0.37782 0.38032 0.39400 0.40052 0.40992 0.41590 0.42341 0.43828 0.45030 0.46352 0.47147 0.48065 0.48498 0.50178 0.50507 0.50791 0.52516 0.52804 0.53819 0.54639 0.56089 0.56395 0.56942 0.58168 0.59185 0.60982 0.61590 0.63560 0.65598 0.66226 0.68836 0.72183 0.76547 0.77567 0.78414 0.79816 0.80621 0.81477 0.82342 0.82801 0.83231 0.84382 0.86171 0.87779 0.88751 0.89299 0.90662 0.91601 0.93030 0.93648 0.94990 0.95701 0.96993 0.98378 0.98975 1.00209 1.01050 1.02790 1.03401 1.05057 1.05426 1.07548 1.08113 1.08887 1.09530 1.10396 1.11778 1.12380 1.13980 1.15223 1.15619 1.16300 1.18248 1.19128 1.21513 1.22202 1.24139 1.25839 1.28441 1.29956 1.34454 1.38296 1.40897 1.50266 1.51943 22.21754 22.25090 22.36031 22.40571 22.42358 22.43835 22.44362 22.45647 22.46519 22.49408 22.50601 22.52894 22.54457 22.54835 22.55564 22.56247 22.56299 22.58365 22.59338 22.62214 22.66090 22.68392 31.35557 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 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 H -0.157696 0.520950 -0.527435 -0.494216 -0.698529 -0.431873 -0.437446 -0.410654 -0.527905 -0.614279 -0.623212 0.511108 0.437988 -0.409794 -0.395176 -0.388592 -0.367083 -0.237037 -0.236508 -0.228959 -0.234852 -0.225948 -0.215995 0.208284 0.259821 0.239028 0.192502 0.252342 0.219865 0.222736 0.230537 0.259334 0.224357 0.283072 0.268591 0.232969 0.225365 0.277648 0.265864 0.279280 0.287612 0.253160 0.275623 0.231073 0.225158 0.244251 0.235969 0.244071 0.243956 0.251781 0.252035 0.249424 0.257435 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C C C C C C C C C C C C C C C C -0.157696 0.520950 -0.059330 -0.062686 -0.226321 0.021400 0.046245 0.047680 0.023758 0.208513 0.193183 0.511108 0.437988 -0.178721 -0.170018 -0.144341 -0.131114 0.007034 0.007449 0.022821 0.017183 0.023475 0.041441 1.00000 1.36906880e+00 7.69411168e-01 5.65301177e-01 3.15432830e+02 1.90288979e+00 2.01314722e+02 1.45358035e+00 -1.03176574e+00 1.82684067e+02 -6.7098 -0.0007 -0.0007 -0.0003 5.8442 8.0224 19.2597 30.5012 56.4755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4217 30.3434 56.4601 66.0299 76.1543 83.8227 99.0179 130.9628 155.9268 183.6959 194.2387 204.4250 239.8548 267.1442 269.9844 296.3199 302.8524 327.8033 334.2354 344.8146 362.6418 374.1932 404.7713 406.5816 409.1018 419.9210 434.6246 451.1470 490.5070 504.2156 537.2111 554.5764 562.2578 616.9374 617.6235 630.3609 651.4793 696.4312 704.9333 710.2062 714.4335 762.2710 767.0399 777.5326 823.5208 828.1318 836.3163 854.0139 858.7359 859.2743 879.3435 903.7251 909.5626 923.3168 938.3124 949.2057 955.4706 966.0571 978.6569 980.7287 986.7950 990.3512 990.8703 1006.9522 1013.8921 1026.7675 1027.6218 1028.1501 1061.4039 1073.6036 1078.6287 1094.5721 1106.3647 1113.6915 1128.8412 1141.3451 1165.0907 1179.3336 1181.8858 1183.3212 1193.3574 1193.6111 1194.3580 1204.8526 1216.2228 1219.0005 1239.5622 1251.7714 1266.1612 1276.2133 1291.4548 1312.0742 1323.9171 1333.4338 1334.6337 1337.0394 1342.2071 1345.1868 1353.1042 1362.7153 1384.2094 1387.3737 1417.8204 1438.7314 1442.6431 1443.7909 1456.4653 1460.8132 1463.4960 1465.7617 1473.6310 1476.6832 1479.1884 1483.2567 1484.5285 1491.0230 1492.1037 1496.2706 1506.1489 1591.4163 1592.4262 1609.7562 1610.6595 2989.2584 2992.0329 2996.0951 3000.2560 3013.6678 3023.8468 3037.2474 3041.0097 3043.2650 3048.2945 3052.1215 3054.2124 3060.7580 3069.4304 3089.7038 3113.1739 3116.4016 3119.3313 3122.5374 3130.9815 3142.4688 3144.9461 3147.3402 3150.0365 3155.8654 3161.7445 3165.1540 3168.3923 3174.0831 3177.9049 4.0598 4.2659 3.8518 3.3640 3.9853 2.6129 2.8934 3.4574 3.7477 3.0073 2.7428 3.9665 3.8942 1.9936 1.8245 1.8834 2.5467 1.7566 1.7586 2.2704 2.2696 1.8155 2.4766 2.7211 2.5301 2.1236 2.7225 3.3446 3.0006 3.5848 3.2955 3.9657 2.1075 6.2399 6.2310 3.4182 3.2179 4.0629 2.8080 1.7430 1.8683 1.3210 1.8657 2.0037 2.9767 3.5712 3.0895 1.4082 1.5687 1.3136 2.2815 2.3842 2.1398 1.4983 1.5338 1.8854 2.0158 1.7903 1.8863 1.3871 1.3900 6.0295 6.1267 1.3321 1.3356 2.4272 2.2904 2.2392 1.9862 1.7460 1.4204 1.4648 1.5291 1.6625 3.6246 1.4204 1.3177 1.0951 1.1619 1.0584 1.1961 1.2835 1.2504 1.6263 2.6605 3.0264 1.2870 1.4086 1.3817 1.4349 1.4743 1.2838 1.3707 1.2771 1.3194 1.2984 1.2893 1.3457 1.2749 1.3804 6.3883 6.7382 1.1358 1.1386 2.0727 2.0416 1.0885 1.0868 1.1003 1.0697 1.0914 1.1069 1.1874 1.8460 1.8620 1.1374 1.0752 1.0722 1.0575 5.8821 5.8583 6.0334 6.1090 1.0607 1.0592 1.0608 1.0604 1.0630 1.0657 1.0340 1.0529 1.0785 1.0987 1.0962 1.0897 1.0711 1.1019 1.1013 1.0896 1.0891 1.0905 1.0897 1.1051 1.1025 1.0891 1.1032 1.0895 1.0950 1.0953 1.1035 1.1041 1.1012 1.1013 0.0007 0.0023 0.0072 0.0086 0.0136 0.0108 0.0167 0.0349 0.0537 0.0598 0.0610 0.0977 0.1320 0.0838 0.0784 0.0974 0.1376 0.1112 0.1157 0.1590 0.1759 0.1498 0.2391 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