Gaussian 09 GINC-KIMIK2132 CBGUSER 000078678 EM64L-G09RevD.01 12-Jun-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 363.15479999999974 0 1 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,7,8,9,10,13,14,11,12,15,16,5,6,17,18,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,21.3,22.3/rA:54ClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s13;s14;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14647.inp" -scrdir="/scratch/" chk=000078678.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 000078678 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 17 18 5 11 37 6 12 38 7 8 27 9 10 28 9 29 30 10 31 32 33 34 35 36 13 39 40 14 41 42 15 43 44 16 45 46 17 19 18 20 21 22 23 47 24 48 25 49 26 50 25 51 26 52 53 54 1.726 1.7259 1.4627 1.4547 1.0196 1.4624 1.4545 1.0197 1.5327 1.5333 1.0989 1.5332 1.5327 1.0989 1.5292 1.0972 1.0983 1.5292 1.0978 1.0939 1.0945 1.0977 1.0982 1.0972 1.5292 1.0924 1.0974 1.5292 1.0975 1.0933 1.5079 1.0965 1.0993 1.5079 1.0993 1.0964 1.3881 1.3886 1.388 1.3886 1.3949 1.3951 1.3949 1.0866 1.395 1.0865 1.3949 1.0871 1.3948 1.0871 1.3947 1.0861 1.3947 1.086 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|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 5 5 11 6 6 12 3 3 3 7 7 8 4 4 4 9 9 10 5 5 5 9 9 29 5 5 5 10 10 31 6 6 6 7 7 33 6 6 6 8 8 35 3 3 3 13 13 39 4 4 4 14 14 41 11 11 11 15 15 43 12 12 12 16 16 45 13 13 17 14 14 18 1 1 15 2 2 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 11 37 37 12 38 38 7 8 27 8 27 27 9 10 28 10 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 17 19 19 18 20 20 15 21 21 16 22 22 23 47 47 24 48 48 25 49 49 26 50 50 25 51 51 26 52 52 23 53 53 24 54 54 110.765 109.8313 109.7846 110.7286 109.6668 109.9425 109.7473 110.5482 108.9342 111.1482 107.6315 108.753 110.5616 109.755 108.8624 111.1237 108.6987 107.7618 111.3818 110.1804 110.1075 109.1164 109.1203 106.817 111.3714 110.4808 112.4019 109.3662 105.5611 107.4581 111.3547 112.2359 110.5506 105.5684 109.3662 107.5669 111.3538 110.1138 110.1621 109.1368 109.1358 106.8229 110.993 111.9441 110.3476 105.9724 109.7909 107.6469 110.9922 110.487 111.555 109.6644 106.0526 107.9482 111.533 111.1079 109.4185 111.2287 108.9241 104.3528 111.5285 109.4405 111.1103 108.7945 111.339 104.3473 121.1794 117.8742 120.9464 121.177 117.8708 120.9522 121.7782 118.6986 119.5232 121.785 118.6938 119.5212 119.5262 121.2325 119.2411 119.52 121.2475 119.2323 120.0042 120.9068 119.089 120.0049 120.9097 119.0854 119.997 120.0137 119.9893 119.9972 120.0042 119.9986 120.0031 120.0056 119.9913 120.0045 120.0139 119.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 37 37 37 5 5 5 37 37 37 12 12 12 38 38 38 6 6 6 38 38 38 3 3 3 8 8 8 27 27 27 3 3 3 7 7 7 27 27 27 4 4 4 10 10 10 28 28 28 4 4 4 9 9 9 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 11 11 43 43 44 44 12 12 45 45 46 46 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 1 1 15 15 2 2 16 16 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 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 23 23 23 23 24 24 24 24 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 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 25 25 25 25 26 26 26 26 7 8 27 7 8 27 13 39 40 13 39 40 9 10 28 9 10 28 14 41 42 14 41 42 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 17 19 17 19 17 19 18 20 18 20 18 20 1 21 1 21 23 47 23 47 2 22 2 22 24 48 24 48 25 49 25 49 26 50 26 50 25 51 25 51 26 52 26 52 23 53 23 53 24 54 24 54 21 53 21 53 22 54 22 54 177.4923 -59.5559 59.8872 56.0552 179.0069 -61.5499 178.082 59.8944 -59.9731 -60.4534 -178.641 61.4915 56.6388 179.5738 -62.7012 178.1408 -58.9242 58.8008 178.0822 56.203 -63.8823 56.7427 -65.1365 174.7782 177.7469 -61.0147 56.5533 55.1501 176.3885 -66.0435 -63.8388 57.3996 174.9675 -177.2906 -55.5364 64.487 -55.1574 66.5968 -173.3798 63.157 -175.0888 -55.0654 177.3843 -64.5055 55.5933 55.2489 173.3591 -66.5421 -63.1769 54.9333 175.0321 -177.8642 -56.664 60.904 -55.2616 65.9386 -176.4934 63.7277 -175.0721 -57.5042 -55.3243 -177.3786 67.1516 -177.1814 60.7642 -54.7056 66.4439 -55.6104 -171.0802 55.3422 -66.4269 177.1713 -67.0567 171.1742 54.7724 177.6037 55.8346 -60.5672 -179.0762 -54.3559 60.3417 -57.3288 67.3915 -177.9109 58.6547 -176.6249 -61.9274 -179.0766 -58.645 56.0603 -56.7185 63.7131 178.4184 59.5988 -179.9696 -65.2643 90.0115 -89.9954 -34.6412 145.3518 -149.1171 30.8759 -89.9865 89.9964 149.2036 -30.8135 34.7488 -145.2683 -0.0053 179.982 -179.9982 -0.0108 -179.9853 0.1747 0.0078 -179.8322 -0.0056 179.9777 -179.988 -0.0047 -179.9916 -0.1528 -0.0087 179.8302 -179.9995 -0.0093 0.0128 -179.997 -179.9969 -0.008 0.0192 -179.9918 -0.0066 -179.9543 179.8366 -0.1111 0.0075 179.9577 -179.8347 0.1156 -0.0118 179.9785 179.9978 -0.0119 -0.0205 -179.9942 179.9904 0.0167 0.0087 -179.9816 179.9564 -0.0339 0.0071 179.9808 -179.9432 0.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 24310 NPrTT= 119944 LenC2= 17136 LenP2D= 51328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.52D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00121 0.00349 0.00399 0.00453 0.00554 0.00555 0.00653 0.00666 0.00723 0.00933 0.01590 0.01606 0.01859 0.02016 0.02151 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02163 0.02179 0.02192 0.02200 0.02208 0.02231 0.02242 0.02346 0.02477 0.02551 0.03730 0.03932 0.04137 0.04236 0.04260 0.04307 0.04485 0.04555 0.04807 0.04870 0.04922 0.05099 0.05493 0.05512 0.05545 0.05623 0.05639 0.05748 0.05756 0.06118 0.07051 0.08098 0.08132 0.08189 0.08244 0.08795 0.08974 0.09045 0.09143 0.09239 0.09296 0.11961 0.12042 0.12101 0.12622 0.12723 0.12886 0.12934 0.13283 0.15122 0.15594 0.15936 0.15996 0.16000 0.16000 0.16000 0.16002 0.16004 0.16085 0.17007 0.19318 0.20216 0.21348 0.21923 0.21992 0.22003 0.22245 0.22443 0.22588 0.22749 0.23040 0.24487 0.24859 0.24970 0.24978 0.25185 0.26484 0.27441 0.27742 0.27909 0.28146 0.29113 0.29578 0.29657 0.30071 0.30969 0.31588 0.32357 0.32934 0.33580 0.33769 0.33803 0.33842 0.33857 0.33875 0.33918 0.33929 0.33956 0.33973 0.33995 0.34025 0.34117 0.34139 0.34324 0.34400 0.34510 0.34880 0.35150 0.35153 0.35190 0.35217 0.35261 0.35267 0.35274 0.35425 0.36635 0.37516 0.37615 0.40606 0.42364 0.42374 0.43003 0.43163 0.44298 0.44386 0.46457 0.46463 0.46495 0.46601 0.46973 0.47127 0.47462 0.49956 RFO step: Lambda=-9.37575017D-09. 1 2 3 0.00565476 0.00001085 0.00000000 0.00000599 0.00000001 0.00000001 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 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 3.47021 3.47024 2.80616 2.79093 1.94855 2.80620 2.79094 1.94862 2.92162 2.92749 2.12130 2.92742 2.92173 2.12146 2.92034 2.09703 2.09626 2.92034 2.09348 2.09110 2.09107 2.09352 2.09617 2.09704 2.93168 2.08701 2.11560 2.93175 2.11564 2.08702 2.86740 2.08722 2.09380 2.86744 2.09377 2.08722 2.67645 2.68626 2.67652 2.68625 2.66097 2.66090 2.66788 2.07260 2.66787 2.07258 2.67058 2.06720 2.67060 2.06722 2.67104 2.06968 2.67106 2.06969 2.06946 2.06947 2.02825 1.93115 1.93422 2.02858 1.93043 1.93430 1.90577 1.94119 1.94359 1.91449 1.87862 1.87897 1.94149 1.90510 1.94386 1.91462 1.87856 1.87901 1.95287 1.91639 1.88780 1.91336 1.92408 1.86725 1.94331 1.88138 1.92933 1.93025 1.91172 1.86620 1.94326 1.92955 1.88161 1.91120 1.93024 1.86636 1.95283 1.88753 1.91640 1.92434 1.91348 1.86716 1.92183 1.89872 1.97426 1.89634 1.90537 1.86513 1.92206 1.97443 1.89873 1.90532 1.89560 1.86546 1.96283 1.87669 1.90097 1.93980 1.90540 1.87574 1.96176 1.90168 1.87614 1.90592 1.93992 1.87608 2.14925 2.10574 2.02793 2.14875 2.10616 2.02799 2.08730 2.04519 2.15068 2.08737 2.04509 2.15071 2.12954 2.06253 2.09111 2.12941 2.06257 2.09120 2.07675 2.09598 2.11046 2.07669 2.09598 2.11051 2.09225 2.09406 2.09686 2.09235 2.09403 2.09680 2.08922 2.08780 2.10616 2.08922 2.08788 2.10608 2.86788 -1.30009 0.79574 0.64240 2.75761 -1.42974 3.05059 0.97417 -1.09547 -1.00863 -3.08505 1.12850 1.28759 -2.88047 -0.80811 -2.77038 -0.65525 1.41711 -3.05984 1.08598 -0.98418 1.00004 -1.13732 3.07570 3.10740 -1.04706 0.98478 0.97603 3.10475 -1.14659 -1.06359 1.06514 3.09698 -3.08052 -0.96045 1.07352 -0.97042 1.14965 -3.09956 1.06898 -3.09414 -1.06017 3.07980 -1.07479 0.95963 0.97026 3.09885 -1.14991 -1.06944 1.05915 3.09357 -3.10718 -0.98445 1.04715 -0.97578 1.14695 -3.10464 1.06364 -3.09681 -1.06522 -0.99213 -3.13133 1.09946 -3.12259 1.02140 -1.03099 1.10947 -1.02972 -3.08212 0.99202 -1.10939 3.12255 -1.09933 3.08244 1.03120 3.13134 1.02992 -1.02132 3.13960 -1.00251 1.02507 -1.06571 1.07536 3.10294 0.96236 3.10343 -1.15217 3.13214 -1.03607 0.99199 -0.97346 1.14152 -3.11362 1.05456 -3.11364 -1.08559 1.42528 -1.69080 -0.67986 2.48725 -2.74591 0.42120 -1.42494 1.69008 2.74569 -0.42247 0.67882 -2.48935 0.02835 -3.11915 -3.13770 -0.00202 3.11737 -0.02918 -0.00042 3.13622 -0.02896 3.11797 3.13810 0.00184 -3.11598 0.03025 0.00080 -3.13615 3.13896 -0.00016 0.00314 -3.13597 -3.13964 -0.00057 -0.00325 3.13581 0.00167 3.13928 -3.13489 0.00273 -0.00197 -3.13964 3.13490 -0.00276 -0.00177 -3.14059 3.13732 -0.00150 0.00198 3.14065 -3.13707 0.00161 -0.00054 3.13825 -3.13815 0.00064 0.00053 -3.13811 3.13819 -0.00045 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00001 0.00004 0.00005 0.00009 -0.00014 0.00009 -0.00004 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00002 -0.00005 0.00001 0.00004 -0.00006 0.00002 -0.00002 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00133 0.00138 0.00132 0.00129 0.00134 0.00128 0.00193 0.00202 0.00194 0.00195 0.00204 0.00197 0.00122 0.00126 0.00124 0.00153 0.00158 0.00156 0.00099 0.00103 0.00113 0.00065 0.00069 0.00079 -0.00009 -0.00004 -0.00010 -0.00012 -0.00007 -0.00013 -0.00008 -0.00003 -0.00009 0.00021 0.00024 0.00028 0.00016 0.00020 0.00023 0.00020 0.00024 0.00028 0.00024 0.00025 0.00022 0.00013 0.00014 0.00010 0.00022 0.00023 0.00020 -0.00021 -0.00021 -0.00020 -0.00013 -0.00013 -0.00012 -0.00021 -0.00021 -0.00020 0.00001 0.00005 0.00002 0.00000 0.00005 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00007 -0.00006 -0.00010 -0.00013 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0.00000 0.00052 0.00052 0.00051 0.00049 0.00048 0.00047 0.00013 0.00019 0.00014 0.00015 0.00020 0.00015 0.00040 0.00041 0.00039 0.00038 0.00039 0.00037 0.00022 0.00024 0.00019 0.00020 0.00022 0.00017 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00004 0.00003 -0.00004 -0.00003 -0.00001 -0.00006 -0.00005 -0.00003 -0.00004 -0.00003 -0.00001 -0.00007 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00005 0.00003 0.00003 0.00004 0.00002 0.00003 0.00005 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00002 0.00004 0.00002 0.00001 0.00003 0.00059 0.00054 0.00056 0.00057 0.00053 0.00055 0.00056 0.00051 0.00054 0.00058 0.00059 0.00053 0.00056 0.00057 0.00051 0.00059 0.00061 0.00054 0.00030 0.00035 0.00039 0.00044 0.00031 0.00037 0.00013 0.00019 0.00014 0.00020 0.00018 0.00023 0.00008 0.00003 0.00003 -0.00002 -0.00009 -0.00006 -0.00004 -0.00001 0.00007 0.00009 0.00001 0.00003 -0.00008 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0.00006 0.00009 0.00004 0.00016 0.00019 0.00015 -0.00018 -0.00019 -0.00019 -0.00011 -0.00012 -0.00011 -0.00018 -0.00018 -0.00018 0.00005 0.00008 0.00005 0.00005 0.00007 0.00004 0.00004 0.00006 0.00003 0.00000 -0.00004 -0.00001 -0.00007 -0.00011 -0.00008 -0.00009 -0.00012 -0.00010 0.00136 0.00126 0.00132 0.00132 0.00122 0.00127 0.00135 0.00124 0.00130 0.00187 0.00179 0.00171 0.00182 0.00175 0.00166 0.00181 0.00173 0.00165 0.00014 0.00028 0.00033 0.00047 0.00016 0.00031 0.00004 0.00015 0.00019 0.00030 0.00026 0.00037 0.00011 0.00015 -0.00002 0.00002 -0.00022 -0.00017 -0.00008 -0.00003 0.00002 0.00010 -0.00009 0.00000 -0.00014 -0.00010 -0.00004 0.00001 0.00008 0.00010 0.00004 0.00006 0.00013 0.00013 0.00004 0.00005 0.00009 0.00008 0.00004 0.00003 0.00003 0.00007 -0.00001 0.00002 -0.00003 -0.00001 -0.00005 -0.00002 -0.00005 0.00000 -0.00005 0.00000 -0.00003 -0.00006 -0.00002 -0.00005 0.00001 -0.00004 -0.00003 -0.00008 3.47015 3.47017 2.80612 2.79093 1.94855 2.80611 2.79088 1.94859 2.92164 2.92750 2.12133 2.92746 2.92174 2.12145 2.92032 2.09703 2.09625 2.92031 2.09349 2.09110 2.09107 2.09351 2.09618 2.09704 2.93170 2.08703 2.11560 2.93176 2.11564 2.08702 2.86738 2.08721 2.09379 2.86741 2.09377 2.08721 2.67649 2.68626 2.67655 2.68625 2.66096 2.66091 2.66788 2.07260 2.66787 2.07259 2.67058 2.06721 2.67060 2.06722 2.67104 2.06968 2.67105 2.06968 2.06946 2.06946 2.02839 1.93109 1.93423 2.02869 1.93059 1.93434 1.90565 1.94124 1.94362 1.91456 1.87869 1.87886 1.94151 1.90519 1.94384 1.91461 1.87854 1.87893 1.95290 1.91635 1.88776 1.91341 1.92410 1.86723 1.94328 1.88144 1.92931 1.93026 1.91167 1.86623 1.94322 1.92952 1.88161 1.91126 1.93026 1.86634 1.95284 1.88758 1.91638 1.92430 1.91349 1.86715 1.92181 1.89876 1.97427 1.89621 1.90539 1.86520 1.92199 1.97445 1.89876 1.90530 1.89571 1.86541 1.96267 1.87660 1.90103 1.93985 1.90549 1.87580 1.96191 1.90150 1.87622 1.90588 1.93992 1.87605 2.14920 2.10579 2.02793 2.14882 2.10611 2.02797 2.08732 2.04519 2.15066 2.08737 2.04512 2.15068 2.12954 2.06252 2.09111 2.12945 2.06254 2.09118 2.07677 2.09595 2.11047 2.07673 2.09595 2.11050 2.09225 2.09405 2.09688 2.09232 2.09402 2.09684 2.08921 2.08780 2.10617 2.08921 2.08785 2.10612 2.86974 -1.29819 0.79756 0.64418 2.75944 -1.42800 3.05265 0.97638 -1.09338 -1.00653 -3.08280 1.13062 1.28920 -2.87880 -0.80648 -2.76847 -0.65329 1.41903 -3.05864 1.08726 -0.98287 1.00089 -1.13640 3.07665 3.10734 -1.04707 0.98470 0.97593 3.10471 -1.14670 -1.06363 1.06514 3.09692 -3.08035 -0.96025 1.07379 -0.97032 1.14979 -3.09936 1.06915 -3.09393 -1.05990 3.07997 -1.07459 0.95979 0.97031 3.09894 -1.14987 -1.06928 1.05934 3.09372 -3.10737 -0.98464 1.04696 -0.97589 1.14684 -3.10475 1.06346 -3.09700 -1.06540 -0.99208 -3.13125 1.09952 -3.12254 1.02147 -1.03095 1.10951 -1.02966 -3.08209 0.99202 -1.10943 3.12254 -1.09939 3.08234 1.03112 3.13125 1.02980 -1.02142 3.14097 -1.00125 1.02639 -1.06439 1.07658 3.10421 0.96371 3.10468 -1.15087 3.13400 -1.03428 0.99369 -0.97164 1.14326 -3.11195 1.05637 -3.11191 -1.08394 1.42542 -1.69052 -0.67953 2.48773 -2.74575 0.42151 -1.42490 1.69023 2.74588 -0.42217 0.67907 -2.48898 0.02846 -3.11900 -3.13773 -0.00201 3.11715 -0.02935 -0.00050 3.13619 -0.02894 3.11807 3.13801 0.00184 -3.11613 0.03015 0.00077 -3.13614 3.13903 -0.00006 0.00318 -3.13592 -3.13951 -0.00044 -0.00321 3.13586 0.00176 3.13937 -3.13485 0.00276 -0.00194 -3.13957 3.13489 -0.00274 -0.00180 -3.14060 3.13727 -0.00152 0.00193 3.14066 -3.13712 0.00161 -0.00057 3.13820 -3.13817 0.00060 0.00054 -3.13815 3.13817 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.024573 0.005655 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.041344e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 17 18 5 11 37 6 12 38 7 8 27 9 10 28 9 29 30 10 31 32 33 34 35 36 13 39 40 14 41 42 15 43 44 16 45 46 17 19 18 20 21 22 23 47 24 48 25 49 26 50 25 51 26 52 53 54 1.8364 1.8364 1.485 1.4769 1.0311 1.485 1.4769 1.0312 1.5461 1.5492 1.1225 1.5491 1.5461 1.1226 1.5454 1.1097 1.1093 1.5454 1.1078 1.1066 1.1065 1.1078 1.1092 1.1097 1.5514 1.1044 1.1195 1.5514 1.1195 1.1044 1.5174 1.1045 1.108 1.5174 1.108 1.1045 1.4163 1.4215 1.4164 1.4215 1.4081 1.4081 1.4118 1.0968 1.4118 1.0968 1.4132 1.0939 1.4132 1.0939 1.4135 1.0952 1.4135 1.0952 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 6 6 12 3 3 3 7 7 8 4 4 4 9 9 10 5 5 5 9 9 29 5 5 5 10 10 31 6 6 6 7 7 33 6 6 6 8 8 35 3 3 3 13 13 39 4 4 4 14 14 41 11 11 11 15 15 43 12 12 12 16 16 45 13 13 17 14 14 18 1 1 15 2 2 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 11 37 37 12 38 38 7 8 27 8 27 27 9 10 28 10 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 17 19 19 18 20 20 15 21 21 16 22 22 23 47 47 24 48 48 25 49 49 26 50 50 25 51 51 26 52 52 23 53 53 24 54 54 116.2102 110.6466 110.8228 116.2293 110.6054 110.8273 109.1924 111.222 111.3594 109.692 107.6371 107.6568 111.2392 109.154 111.3748 109.6998 107.6335 107.6592 111.8915 109.801 108.1627 109.6275 110.2416 106.9854 111.3436 107.7952 110.5427 110.595 109.5335 106.9252 111.3405 110.5553 107.8083 109.5035 110.5944 106.9346 111.8888 108.1478 109.8015 110.2563 109.6346 106.9804 110.1129 108.7885 113.1166 108.6524 109.1694 106.8642 110.1257 113.1267 108.7894 109.1667 108.6101 106.8829 112.4617 107.5267 108.9176 111.1425 109.1714 107.4717 112.4004 108.9584 107.4947 109.2012 111.1492 107.4913 123.1429 120.6501 116.192 123.1142 120.6742 116.1954 119.5936 117.1808 123.2248 119.5975 117.175 123.2268 122.0135 118.1743 119.8115 122.006 118.1765 119.817 118.989 120.0905 120.9203 118.9854 120.0909 120.9235 119.8772 119.981 120.1415 119.8825 119.9792 120.1379 119.7033 119.6224 120.6741 119.7036 119.6265 120.6698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 37 37 37 5 5 5 37 37 37 12 12 12 38 38 38 6 6 6 38 38 38 3 3 3 8 8 8 27 27 27 3 3 3 7 7 7 27 27 27 4 4 4 10 10 10 28 28 28 4 4 4 9 9 9 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 11 11 43 43 44 44 12 12 45 45 46 46 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 1 1 15 15 2 2 16 16 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 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 23 23 23 23 24 24 24 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 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 25 25 25 25 26 26 26 7 8 27 7 8 27 13 39 40 13 39 40 9 10 28 9 10 28 14 41 42 14 41 42 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 17 19 17 19 17 19 18 20 18 20 18 20 1 21 1 21 23 47 23 47 2 22 2 22 24 48 24 48 25 49 25 49 26 50 26 50 25 51 25 51 26 52 26 52 23 53 23 53 24 54 24 54 21 53 21 53 22 54 22 164.3174 -74.4897 45.5923 36.8068 157.9996 -81.9183 174.7861 55.8161 -62.7656 -57.7904 -176.7604 64.658 73.7733 -165.0387 -46.3012 -158.7311 -37.5431 81.1943 -175.3162 62.2223 -56.3896 57.2979 -65.1636 176.2244 178.0407 -59.9924 56.4235 55.9222 177.8891 -65.695 -60.939 61.0279 177.4438 -176.5007 -55.03 61.5081 -55.6008 65.8699 -177.592 61.248 -177.2813 -60.7432 176.4596 -61.5809 54.983 55.5916 177.551 -65.885 -61.2747 60.6848 177.2487 -178.0285 -56.4046 59.9971 -55.9083 65.7156 -177.8828 60.9418 -177.4343 -61.0327 -56.8449 -179.4117 62.9947 -178.9112 58.5219 -59.0716 63.568 -58.9989 -176.5925 56.8388 -63.5634 178.9089 -62.9867 176.611 59.0834 179.4126 59.0103 -58.5173 179.886 -57.4396 58.7322 -61.0609 61.6136 177.7853 55.1392 177.8137 -66.0145 179.4582 -59.3623 56.8366 -55.7754 65.4041 -178.3971 60.422 -178.3984 -62.1996 81.6625 -96.8754 -38.9528 142.5092 -157.329 24.133 -81.6432 96.8343 157.3165 -24.206 38.8935 -142.6291 1.6245 -178.7142 -179.7772 -0.1159 178.6119 -1.672 -0.0238 179.6922 -1.6592 178.6463 179.8001 0.1057 -178.5328 1.7331 0.046 -179.688 179.8489 -0.009 0.1799 -179.678 -179.8879 -0.0327 -0.1865 179.6687 0.0956 179.8678 -179.616 0.1562 -0.1131 -179.888 179.6168 -0.1581 -0.1013 -179.9427 179.7554 -0.086 0.1133 179.9462 -179.7407 0.0922 -0.0309 179.8088 -179.8027 0.0369 0.0306 -179.8005 179.8051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.15479999999974 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.0155 0.0642 -0.1376 0.1526 -153.0635 -159.9426 -174.8562 17.3808 18.7633 -4.7586 9.5573 2.6782 -12.2354 17.3808 18.7633 -4.7586 4.1358 1.1945 -3.9133 0.7455 5.2684 -4.0982 0.5070 -0.2986 -1.7052 -2.4392 -29445.8386 -1692.9296 -1000.7572 713.0440 1831.7829 635.7800 -84.6356 206.0216 -79.2912 -5313.2116 -5548.0368 -438.7017 -67.1236 127.3635 199.7405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.15479999999974 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,7,8,9,10,13,14,11,12,15,16,5,6,17,18,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,21.3,22.3/rA:54ClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s13;s14;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5825280 0.0374293 0.0360905 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= 285 288 289 290 291 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 119944 LenC2= 16743 LenP2D= 50032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.29D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 281 281 283 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1882.67300728729 -1882.82246886787 -0.149461580576 -1883.19693878350 -0.374469915630 -1883.18863405718 0.008304726315 -1883.22441618697 -0.035782129789 -1883.22654842797 -0.002132240993 -1883.22658313566 -0.000034707698 -1883.22659001595 -0.000006880287 -1883.22619621475 0.000393801198 -1883.22619640083 -0.000000186076 -1883.22619642998 -0.000000029152 -1883.22619673476 -0.000000304777 -1883.22619674378 -0.000000009022 -1883.22619674402 -0.000000000236 -1883.22619674412 -0.000000000102 -1883.22619674 15 1.877365652048e+03 -9.174383996404e+03 3.038798381491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673111. IVT= 353978 IEndB= 353978 NGot= 4160749568 MDV= 2632539310 LenX= 2632539310 LenY= 2632428645 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.08186970e-03 2.52765374e-02 -5.41167870e-02 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 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020257266 -0.036067656 -0.017455030 0.019047296 0.035251431 0.020246215 0.000519384 -0.012801755 -0.004196930 -0.000614625 0.012152097 0.005392301 -0.005590594 -0.005783373 -0.009361582 0.006010267 0.005994769 0.009478536 0.001614991 -0.003349135 0.003890652 -0.006340712 -0.003402376 0.006624649 0.006099375 0.002994478 -0.007359536 -0.001502889 0.003103630 -0.003888150 0.014356802 -0.002717204 -0.010031984 -0.014614941 0.002926342 0.010878142 0.004481967 0.007745542 -0.007255218 -0.004060010 -0.008288520 0.006337745 -0.029695158 0.007871585 -0.023713301 0.029730403 -0.008330717 0.023476755 0.023957045 0.018103052 0.018769619 -0.023363483 -0.017308561 -0.020387244 0.011626082 0.007922958 0.009801003 -0.011417846 -0.007425498 -0.010511203 0.008249880 -0.012112352 0.004488989 -0.008493326 0.012248360 -0.003631691 0.005534216 0.012669137 0.006048103 -0.004956060 -0.012286320 -0.006828180 0.008137402 -0.000754032 0.005333474 -0.008173202 0.000868199 -0.005427741 -0.003337100 0.007750756 0.014531477 0.003389291 -0.007598035 -0.014570182 0.001544038 0.006928605 -0.003297178 0.003549297 -0.004615603 -0.004351435 0.002462470 -0.001781556 -0.007325563 0.008117677 0.000277540 0.000957330 -0.007737921 -0.000216827 -0.000759794 -0.002500058 0.001918949 0.007367236 -0.003681306 0.004554886 0.004307380 -0.001512232 -0.006900773 0.003351385 0.000396276 0.007919127 -0.007974813 -0.000821173 -0.008160912 0.007639680 -0.004916376 -0.005142734 0.002087654 0.005525672 0.007341421 0.012605239 -0.005027107 -0.006140389 -0.013340262 0.004184057 0.004895155 -0.001966711 -0.004945107 -0.006937584 -0.000283366 0.000320659 0.007166942 -0.001091694 0.000042648 -0.007378983 0.000501156 0.004550120 0.007025374 0.001056162 -0.004445441 0.003941022 -0.003289093 0.004539581 -0.004103766 0.003048867 0.000602298 -0.005978653 -0.000442057 -0.000732457 0.005886963 0.000859557 0.003395069 0.005051445 0.002710526 -0.003283194 -0.005009801 -0.003146955 0.005171081 -0.001754883 0.003083315 -0.005135760 0.001838231 -0.002986253 0.036067656 0.009801944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1883.26056470898 -1883.26083437080 -0.000269661817 -1883.26083330875 0.000001062045 -1883.26089036810 -0.000057059351 -1883.26088954646 0.000000821641 -1883.26089076804 -0.000001221582 -1883.26089095990 -0.000000191860 -1883.26089096355 -0.000000003643 -1883.26089096390 -0.000000000351 -1883.26089096407 -0.000000000171 -1883.26089096396 0.000000000111 -1883.26089096 11 1.875495563818e+03 -9.063238325345e+03 2.984444199771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673111. IVT= 353978 IEndB= 353978 NGot= 4160749568 MDV= 2632539310 LenX= 2632539310 LenY= 2632428645 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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-9.965428 -9.929579 -9.929517 -9.919999 -9.919976 -9.918056 -9.918030 -9.917510 -9.917483 -9.915791 -9.915756 -9.915535 -9.915528 -9.914863 -9.914839 -9.901017 -9.900927 -9.887078 -9.886920 -9.882193 -9.882048 -9.179292 -9.179289 -7.004833 -7.004829 -6.991511 -6.991508 -6.991057 -6.991057 -0.821829 -0.817577 -0.808668 -0.807860 -0.757793 -0.757752 -0.736396 -0.717151 -0.708612 -0.673453 -0.670471 -0.665640 -0.659904 -0.643681 -0.617320 -0.571781 -0.558908 -0.554342 -0.551606 -0.545076 -0.525448 -0.523796 -0.515161 -0.489809 -0.462854 -0.462604 -0.437102 -0.436337 -0.429751 -0.423546 -0.417596 -0.415000 -0.406165 -0.403973 -0.401720 -0.383617 -0.383356 -0.379489 -0.378926 -0.373127 -0.369865 -0.366402 -0.356027 -0.350968 -0.345841 -0.328825 -0.325590 -0.325030 -0.319798 -0.319322 -0.317914 -0.313617 -0.307932 -0.301673 -0.299682 -0.292423 -0.291712 -0.287128 -0.283962 -0.283360 -0.265959 -0.265429 -0.263817 -0.252647 -0.231199 -0.231051 -0.218956 -0.218828 -0.164092 -0.163008 -0.047862 -0.047834 -0.045243 -0.045147 -0.014787 -0.014740 0.063048 0.077943 0.084219 0.086001 0.087061 0.093127 0.102595 0.108257 0.109097 0.110259 0.113966 0.114332 0.122185 0.127039 0.127093 0.132263 0.134546 0.140709 0.141381 0.143198 0.147552 0.152396 0.156181 0.160722 0.165982 0.167032 0.169223 0.171542 0.173336 0.181842 0.184103 0.193817 0.196389 0.200900 0.201619 0.207658 0.208497 0.215274 0.219339 0.220645 0.224137 0.231510 0.235342 0.241980 0.244414 0.245551 0.250846 0.257411 0.258004 0.267668 0.273407 0.274742 0.280638 0.287312 0.287783 0.291751 0.309465 0.312825 0.319800 0.327072 0.327949 0.331049 0.331607 0.335534 0.337982 0.344319 0.349709 0.351361 0.358395 0.358859 0.360666 0.361575 0.361595 0.369976 0.370633 0.379621 0.383772 0.388684 0.390505 0.395522 0.396660 0.402830 0.405509 0.406654 0.416302 0.420502 0.421844 0.431752 0.432607 0.445191 0.454049 0.459463 0.466351 0.469805 0.472762 0.476401 0.476580 0.496408 0.500991 0.514621 0.520249 0.523197 0.530394 0.535503 0.536829 0.538954 0.541259 0.555206 0.557035 0.585417 0.603823 0.605360 0.613535 0.617257 0.620955 0.642090 0.661159 0.662225 0.678849 0.683953 0.685817 0.706201 0.715324 0.727066 0.732127 0.746646 0.746865 0.766335 0.772939 0.808594 0.814006 0.816135 0.827512 0.829227 0.864403 0.868689 0.890575 0.903680 0.907668 0.908733 0.911743 0.919197 0.926667 0.936822 0.951112 0.953760 0.969719 0.978391 0.998795 1.012476 1.013636 1.029216 1.033377 1.037883 1.042847 1.043654 1.068541 1.086695 1.097259 1.099132 1.107947 1.117035 1.118651 1.132793 1.142506 1.151175 1.162002 1.169663 1.185642 1.194024 1.196205 1.202806 1.214648 1.228789 1.248022 1.264192 1.268510 1.304216 1.320235 1.341381 1.369195 1.414392 1.439076 1.463923 1.466311 1.507487 1.585795 1.651698 5.890645 5.890924 5.916032 5.916122 5.938549 5.938805 8.840353 8.840550 22.304948 22.306275 22.477021 22.516246 22.519710 22.563150 22.563258 22.569649 22.595501 22.612657 22.623686 22.650213 22.652250 22.658179 22.658209 22.671225 22.674706 22.676773 22.685818 22.719241 22.771487 22.771675 31.539124 31.583112 217.745483 217.745691 137.016871 137.016871 22.048151 22.048354 15.955508 15.955512 15.955209 15.955208 15.954693 15.954695 15.959959 15.959996 15.956120 15.956120 15.954847 15.954847 15.958681 15.958682 15.955947 15.955948 15.956290 15.956289 15.957128 15.957129 15.957126 15.957133 21.398139 21.398138 20.479430 20.479430 20.497245 20.497245 20.497398 20.497397 1.673081 1.724412 1.848783 1.857800 2.313352 2.310611 1.394570 1.524857 1.576508 1.734047 1.930572 1.577715 1.622676 1.647247 1.633597 1.463063 1.520337 1.439184 1.495712 1.457107 1.499856 1.556739 1.419671 1.120474 1.160484 1.162917 1.146378 1.167346 1.210228 1.300973 1.414767 1.364861 1.032106 1.362855 1.391764 1.476721 1.485935 1.112806 1.193913 1.275914 1.214636 1.268578 1.207562 1.183189 1.266363 1.182887 1.261223 1.337855 1.419868 1.456200 1.422725 1.396896 1.378147 1.272350 1.472069 1.318456 1.172811 1.659072 1.556628 1.482084 2.144213 2.360753 1.455389 1.364776 1.228828 1.236465 1.612305 1.611253 1.650137 1.634390 1.417243 1.417457 1.530057 1.531051 2.661738 2.662986 1.236253 1.235314 1.676550 1.633594 1.189241 1.023415 1.216975 1.032836 1.160395 1.213682 1.261150 1.307033 1.129075 1.128046 1.139675 1.210058 1.211774 1.332378 0.939012 1.168515 1.341732 1.165040 1.373113 1.283676 1.548995 1.249663 1.467714 1.226499 1.198200 1.303498 1.163677 1.426175 1.304127 1.235979 1.392641 1.371055 1.400810 1.174073 1.497940 1.262300 1.330061 1.268175 1.395353 1.148735 1.255311 1.405154 1.509552 1.320126 1.254712 1.404715 1.366982 1.384508 1.403507 1.516825 1.415168 1.478565 1.805085 1.897692 1.658984 1.719049 1.789322 1.708393 1.416725 1.554366 1.667304 1.785620 1.760300 1.499951 1.574115 1.828323 1.732227 1.521561 1.669225 1.516667 1.602479 1.794594 1.548737 1.621363 2.230725 1.890258 1.736968 1.815731 2.007947 1.929415 1.841689 1.863689 2.125126 2.193902 2.203705 2.168035 1.972774 2.342149 2.243528 2.174790 2.130991 2.200388 2.056963 1.967405 2.267285 2.311021 2.028321 1.812173 2.160863 2.288220 2.452370 2.501374 2.488712 2.312283 2.134978 2.222201 2.518420 2.564553 2.526770 2.860613 2.233905 2.245197 1.922563 1.970962 2.326800 3.101676 2.359357 2.968614 2.744336 2.223182 2.317257 2.749880 2.747638 2.024528 2.373486 2.757298 2.848229 2.474244 2.515691 2.568080 2.751514 2.701676 2.869932 2.909411 2.945192 2.951654 2.939742 2.818087 2.972770 2.815236 2.828094 2.944492 3.035978 3.070836 2.987457 2.917121 2.941280 3.058624 3.143103 3.094599 2.752366 2.899265 2.986922 2.999694 2.825214 2.701403 2.747377 2.612808 2.715033 2.765111 2.876813 2.803370 2.868892 2.722193 2.741326 2.949342 2.927048 2.742462 2.698568 2.793057 2.819539 2.696196 2.868522 2.803350 2.724522 2.925610 3.060656 2.792321 3.150675 2.983887 2.985026 3.068872 3.390188 3.884849 16.517413 16.517404 16.580607 16.580598 16.511482 16.511322 34.874731 34.874780 57.407229 57.407096 57.418756 57.409279 57.409783 57.406228 57.406070 57.403162 57.406175 57.413281 57.413369 57.397096 57.395054 57.396017 57.396151 57.374187 57.384310 57.374285 57.389522 57.390063 57.383320 57.383286 80.071345 80.070385 561.956887 561.957112 1.875495563818D+03 PT9990.200S 2017-06-12T14:31:14.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74381 1.22405 0.97445 1.00949 1.08815 0.92066 1.79948 1.78981 1.79972 0.22726 0.22783 0.22753 0.88529 0.76490 0.88523 0.87382 0.66656 0.89514 0.74381 1.22405 0.97445 1.00949 1.08815 0.92071 1.79992 1.79038 1.79871 0.22724 0.22780 0.22758 0.89075 0.77203 0.87272 0.88284 0.67879 0.87368 1.15936 0.83085 0.83375 0.81518 0.90994 1.08625 1.05925 0.06800 0.23940 0.27510 1.15936 0.83085 0.83375 0.81437 0.91082 1.07295 1.07186 0.07030 0.22324 0.28830 1.17433 0.81410 0.73206 0.53100 0.83170 0.90368 0.87286 -0.04007 0.16262 0.02319 1.17433 0.81410 0.73210 0.53098 0.83226 0.90327 0.87260 -0.03608 0.16285 0.02373 1.17424 0.81412 0.72126 0.63950 0.86479 0.92287 0.89314 0.10669 0.18745 0.17205 1.17423 0.81417 0.72387 0.61090 0.89419 0.88152 0.91081 0.14379 0.13104 0.17781 1.17423 0.81417 0.72361 0.61342 0.89466 0.88184 0.91036 0.14205 0.13028 0.18144 1.17425 0.81412 0.72163 0.63711 0.86428 0.92301 0.89310 0.10549 0.18948 0.16973 1.17426 0.81418 0.73296 0.61962 0.82280 0.95732 0.88140 0.00251 0.24892 0.12379 1.17426 0.81418 0.73306 0.61874 0.82276 0.95617 0.88198 0.00043 0.24178 0.12867 1.17420 0.81411 0.71978 0.68902 0.86398 0.93998 0.89746 0.08302 0.24005 0.16812 1.17420 0.81411 0.71929 0.69278 0.86400 0.93717 0.90083 0.08325 0.23561 0.17261 1.17433 0.81387 0.75652 0.31936 0.88093 0.91177 0.82224 -0.03415 -0.34700 0.07331 1.17433 0.81387 0.75653 0.31866 0.87936 0.90890 0.82668 -0.03566 -0.33839 0.06544 1.17432 0.81382 0.74222 0.69591 0.89836 0.85613 0.86075 0.14451 0.01829 0.21015 1.17432 0.81382 0.74219 0.69664 0.90162 0.85925 0.85436 0.14818 0.02701 0.19824 1.17434 0.81400 0.75367 0.52556 0.88201 0.93673 0.82011 0.13165 0.19074 0.18478 1.17434 0.81400 0.75365 0.52540 0.88149 0.93399 0.82337 0.13696 0.19438 0.17599 1.17435 0.81403 0.75353 0.49971 0.86824 0.95006 0.81404 0.05984 0.14648 0.14612 1.17435 0.81403 0.75354 0.49970 0.86776 0.94686 0.81766 0.06519 0.15028 0.13683 1.17437 0.81411 0.75524 0.50757 0.87901 0.93501 0.81334 0.09449 0.08346 0.18892 1.17437 0.81411 0.75525 0.50775 0.87725 0.93120 0.81887 0.09147 0.08283 0.19248 1.17437 0.81414 0.75526 0.51716 0.89118 0.91573 0.82065 0.17311 -0.03571 0.20797 1.17437 0.81414 0.75526 0.51728 0.89022 0.91301 0.82430 0.17378 -0.02961 0.20106 0.52448 0.28197 0.52448 0.27984 0.51973 0.29508 0.51544 0.26437 0.51523 0.26351 0.52270 0.26572 0.52266 0.26060 0.51537 0.26336 0.51543 0.26419 0.51974 0.29427 0.51503 0.25612 0.51499 0.25664 0.52253 0.24257 0.52254 0.27695 0.52262 0.27871 0.52227 0.24075 0.51182 0.23782 0.51864 0.28264 0.51859 0.28482 0.51202 0.23751 0.51985 0.23249 0.51986 0.23236 0.51662 0.23213 0.51658 0.23213 0.52054 0.24599 0.52059 0.24577 0.51954 0.24395 0.51950 0.24397 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 Cl Cl N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.003184 -0.003099 -0.277083 -0.275787 -0.005476 -0.010139 -0.496107 -0.462334 -0.466055 -0.492197 -0.377757 -0.372035 -0.589718 -0.593849 0.628816 0.630278 -0.414454 -0.415635 -0.413605 -0.413575 -0.226384 -0.226199 -0.245530 -0.245585 -0.233858 -0.233811 0.193555 0.195683 0.185188 0.220188 0.221262 0.211574 0.216731 0.221271 0.220376 0.185990 0.228851 0.228374 0.234905 0.200510 0.198673 0.236981 0.250352 0.198715 0.196586 0.250468 0.247661 0.247775 0.251254 0.251286 0.233464 0.233642 0.236509 0.236534 0.00000 -9.96543 -9.92958 -9.92952 -9.92000 -9.91998 -9.91806 -9.91803 -9.91751 -9.91748 -9.91579 -9.91576 -9.91553 -9.91553 -9.91486 -9.91484 -9.90102 -9.90093 -9.88708 -9.88692 -9.88219 -9.88205 -9.17929 -9.17929 -7.00483 -7.00483 -6.99151 -6.99151 -6.99106 -6.99106 -0.82183 -0.81758 -0.80867 -0.80786 -0.75779 -0.75775 -0.73640 -0.71715 -0.70861 -0.67345 -0.67047 -0.66564 -0.65990 -0.64368 -0.61732 -0.57178 -0.55891 -0.55434 -0.55161 -0.54508 -0.52545 -0.52380 -0.51516 -0.48981 -0.46285 -0.46260 -0.43710 -0.43634 -0.42975 -0.42355 -0.41760 -0.41500 -0.40616 -0.40397 -0.40172 -0.38362 -0.38336 -0.37949 -0.37893 -0.37313 -0.36986 -0.36640 -0.35603 -0.35097 -0.34584 -0.32883 -0.32559 -0.32503 -0.31980 -0.31932 -0.31791 -0.31362 -0.30793 -0.30167 -0.29968 -0.29242 -0.29171 -0.28713 -0.28396 -0.28336 -0.26596 -0.26543 -0.26382 -0.25265 -0.23120 -0.23105 -0.21896 -0.21883 -0.16409 -0.16301 -0.04786 -0.04783 -0.04524 -0.04515 -0.01479 -0.01474 0.06305 0.07794 0.08422 0.08600 0.08706 0.09313 0.10259 0.10826 0.10910 0.11026 0.11397 0.11433 0.12219 0.12704 0.12709 0.13226 0.13455 0.14071 0.14138 0.14320 0.14755 0.15240 0.15618 0.16072 0.16598 0.16703 0.16922 0.17154 0.17334 0.18184 0.18410 0.19382 0.19639 0.20090 0.20162 0.20766 0.20850 0.21527 0.21934 0.22064 0.22414 0.23151 0.23534 0.24198 0.24441 0.24555 0.25085 0.25741 0.25800 0.26767 0.27341 0.27474 0.28064 0.28731 0.28778 0.29175 0.30947 0.31282 0.31980 0.32707 0.32795 0.33105 0.33161 0.33553 0.33798 0.34432 0.34971 0.35136 0.35840 0.35886 0.36067 0.36157 0.36160 0.36998 0.37063 0.37962 0.38377 0.38868 0.39050 0.39552 0.39666 0.40283 0.40551 0.40665 0.41630 0.42050 0.42184 0.43175 0.43261 0.44519 0.45405 0.45946 0.46635 0.46981 0.47276 0.47640 0.47658 0.49641 0.50099 0.51462 0.52025 0.52320 0.53039 0.53550 0.53683 0.53895 0.54126 0.55521 0.55703 0.58542 0.60382 0.60536 0.61353 0.61726 0.62096 0.64209 0.66116 0.66223 0.67885 0.68395 0.68582 0.70620 0.71532 0.72707 0.73213 0.74665 0.74687 0.76634 0.77294 0.80859 0.81401 0.81614 0.82751 0.82923 0.86440 0.86869 0.89058 0.90368 0.90767 0.90873 0.91174 0.91920 0.92667 0.93682 0.95111 0.95376 0.96972 0.97839 0.99879 1.01248 1.01364 1.02922 1.03338 1.03788 1.04285 1.04365 1.06854 1.08669 1.09726 1.09913 1.10795 1.11704 1.11865 1.13279 1.14251 1.15118 1.16200 1.16966 1.18564 1.19402 1.19620 1.20281 1.21465 1.22879 1.24802 1.26419 1.26851 1.30422 1.32024 1.34138 1.36919 1.41439 1.43908 1.46392 1.46631 1.50749 1.58579 1.65170 5.89065 5.89092 5.91603 5.91612 5.93855 5.93881 8.84035 8.84055 22.30495 22.30628 22.47702 22.51625 22.51971 22.56315 22.56326 22.56965 22.59550 22.61266 22.62369 22.65021 22.65225 22.65818 22.65821 22.67123 22.67471 22.67677 22.68582 22.71924 22.77149 22.77167 31.53912 31.58311 217.74548 217.74569 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70027 -100.70027 -13.97254 -13.97252 -9.96545 -9.96543 -9.92958 -9.92952 -9.92000 -9.91998 -9.91806 -9.91803 -9.91751 -9.91748 -9.91579 -9.91576 -9.91553 -9.91553 -9.91486 -9.91484 -9.90102 -9.90093 -9.88708 -9.88692 -9.88219 -9.88205 -9.17929 -9.17929 -7.00483 -7.00483 -6.99151 -6.99151 -6.99106 -6.99106 -0.82183 -0.81758 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22402 0.97467 1.01012 1.08717 0.92990 1.79801 1.78814 1.80139 0.22776 0.22849 0.22784 0.86169 0.73684 0.90120 0.87913 0.69103 0.95734 0.74383 1.22402 0.97467 1.01011 1.08719 0.92990 1.79785 1.78854 1.80115 0.22777 0.22846 0.22786 0.85961 0.74195 0.89818 0.87603 0.69814 0.95311 1.15936 0.83093 0.82812 0.81750 0.89598 1.09434 1.05174 0.08200 0.27793 0.29510 1.15936 0.83093 0.82816 0.81773 0.89600 1.09094 1.05499 0.08194 0.27343 0.29893 1.17439 0.81414 0.73119 0.54037 0.81090 0.88838 0.87678 -0.04318 0.12041 0.07229 1.17439 0.81414 0.73118 0.54032 0.81098 0.88833 0.87668 -0.04264 0.12070 0.07218 1.17429 0.81417 0.72052 0.64877 0.85972 0.90947 0.89160 0.10494 0.17245 0.17815 1.17430 0.81418 0.72432 0.61811 0.87662 0.86960 0.91346 0.13544 0.11334 0.18720 1.17429 0.81418 0.72427 0.61839 0.87665 0.86969 0.91351 0.13538 0.11336 0.18733 1.17429 0.81417 0.72056 0.64847 0.85961 0.90946 0.89168 0.10471 0.17229 0.17789 1.17434 0.81423 0.73172 0.63102 0.80299 0.94857 0.87304 0.01589 0.25362 0.12460 1.17434 0.81423 0.73171 0.63087 0.80296 0.94852 0.87319 0.01569 0.25236 0.12512 1.17425 0.81415 0.72087 0.68914 0.84997 0.94057 0.88995 0.07761 0.25091 0.15989 1.17425 0.81415 0.72078 0.68969 0.85026 0.93938 0.89097 0.07813 0.24920 0.16124 1.17440 0.81393 0.75690 0.36658 0.88430 0.89453 0.80016 -0.04816 -0.34898 0.10467 1.17440 0.81393 0.75690 0.36656 0.88440 0.89437 0.80019 -0.04778 -0.35194 0.10731 1.17451 0.81380 0.74309 0.73948 0.87348 0.80078 0.85286 0.11169 0.00014 0.22069 1.17451 0.81380 0.74307 0.73952 0.87173 0.80526 0.85014 0.11126 0.00111 0.22020 1.17440 0.81404 0.75358 0.55220 0.88217 0.92440 0.80144 0.10943 0.18277 0.21405 1.17440 0.81404 0.75357 0.55216 0.88192 0.92543 0.80070 0.10805 0.18617 0.21188 1.17438 0.81407 0.75410 0.51862 0.86763 0.94718 0.80058 0.03967 0.13515 0.17786 1.17438 0.81407 0.75408 0.51869 0.86747 0.94792 0.80002 0.03868 0.13791 0.17608 1.17441 0.81416 0.75510 0.51774 0.88255 0.92956 0.79498 0.09281 0.08217 0.19074 1.17441 0.81416 0.75509 0.51778 0.88275 0.92920 0.79516 0.09433 0.07797 0.19337 1.17442 0.81417 0.75537 0.53562 0.89626 0.90572 0.80175 0.16551 -0.03808 0.22078 1.17442 0.81417 0.75537 0.53566 0.89607 0.90631 0.80136 0.16520 -0.03796 0.22097 0.51451 0.30700 0.51448 0.30703 0.51429 0.30275 0.51107 0.27602 0.51096 0.27605 0.51625 0.28235 0.51628 0.28218 0.51092 0.27595 0.51106 0.27581 0.51430 0.30292 0.50783 0.25301 0.50783 0.25320 0.51647 0.25446 0.51308 0.29008 0.51306 0.29074 0.51649 0.25424 0.50709 0.24280 0.51396 0.28788 0.51398 0.28766 0.50704 0.24295 0.51546 0.24800 0.51545 0.24795 0.51178 0.23406 0.51177 0.23405 0.51539 0.25433 0.51539 0.25434 0.51495 0.25095 0.51495 0.25095 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 Cl Cl N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.068584 -0.068372 -0.332996 -0.332416 0.014310 0.013733 -0.474074 -0.426553 -0.427061 -0.473132 -0.370026 -0.368986 -0.567298 -0.568042 0.601665 0.601673 -0.330515 -0.330604 -0.408475 -0.408337 -0.229239 -0.229304 -0.234213 -0.234218 -0.231537 -0.231566 0.178484 0.178484 0.182966 0.212905 0.212991 0.201402 0.201539 0.213133 0.213134 0.182788 0.239162 0.238961 0.229075 0.196839 0.196191 0.229266 0.250104 0.198152 0.198357 0.250011 0.236548 0.236602 0.254163 0.254177 0.230277 0.230262 0.234097 0.234098 0.00000 -9.95645073e-03 1.02747000e-02 -2.14814470e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0253 0.0261 -0.0546 0.0656 -143.3852 -162.4371 -174.4348 23.6916 16.7805 -6.0310 16.7005 -2.3514 -14.3491 23.6916 16.7805 -6.0310 -3.4923 -1.5461 0.4166 -1.2474 2.7599 -1.1832 -0.2252 -0.7394 -0.2653 -0.4084 -30470.8456 -1849.3509 -729.8487 1063.5189 1787.8843 578.6580 -9.9786 -31.0775 6.8075 -5758.7420 -6058.1305 -428.8377 -132.3047 40.6031 129.4469 0 -1883.260891 2.653E-9 5.572E-6 12.416443,-1.7482207,-10.6682223,17.6141215,12.4758772,-4.483872 C01 [X(C22H28Cl2N2)] -0.0099565 0.0102747 -0.0214814 @ 0.000000085 -0.000000433 0.000005448 -0.000000187 0.000000498 -0.000003892 -0.000000225 0.000007855 0.000013010 0.000014042 -0.000003215 -0.000019116 -0.000000240 0.000003076 -0.000005715 -0.000019607 -0.000002347 0.000017439 -0.000002040 -0.000002010 0.000001849 -0.000008041 -0.000008240 0.000007001 0.000005304 0.000005579 -0.000004499 0.000013096 0.000000189 -0.000003528 -0.000009732 0.000003692 0.000007592 0.000003639 -0.000003412 -0.000003484 0.000019956 -0.000000999 -0.000023286 -0.000011365 0.000009716 -0.000008826 -0.000007800 -0.000002310 0.000005595 0.000010635 -0.000001911 0.000008291 0.000001501 -0.000006538 0.000002062 -0.000004098 0.000007349 -0.000009514 0.000004241 -0.000000168 0.000007397 -0.000002890 0.000006485 0.000002188 -0.000001048 -0.000000487 0.000005029 0.000002043 0.000000086 -0.000002876 -0.000003644 -0.000003255 0.000000900 -0.000002101 0.000004732 -0.000004873 -0.000000085 -0.000000992 0.000003221 -0.000002143 -0.000004356 -0.000000665 0.000000228 -0.000002140 -0.000001309 0.000002153 0.000001262 -0.000002242 0.000003330 -0.000002391 -0.000002119 -0.000000192 -0.000001865 -0.000001498 0.000000479 -0.000002139 0.000002983 -0.000000819 0.000002236 0.000001352 0.000001324 -0.000001166 -0.000003335 -0.000000509 0.000001657 -0.000003535 -0.000000008 0.000001458 0.000001662 -0.000004260 0.000002158 0.000004526 0.000001128 -0.000007898 -0.000000390 -0.000005466 0.000008508 0.000005076 0.000003965 -0.000003144 0.000000695 -0.000000600 -0.000002522 -0.000003943 -0.000000731 0.000003734 -0.000000786 -0.000001254 0.000000915 0.000003233 -0.000005078 -0.000002317 0.000008648 0.000000701 -0.000007590 0.000000621 0.000006312 0.000001130 -0.000000934 -0.000003145 0.000002691 -0.000001574 0.000001144 -0.000002878 -0.000002897 -0.000000671 0.000001518 -0.000000439 -0.000000925 -0.000001916 0.000003598 0.000002350 0.000001294 -0.000006215 -0.000000742 -0.000001881 0.000001750 0.000000753 0.000001267 0.000001744 -0.000000548 -0.000001602 0.000002409 0.000001788 0.000003035 -0.000003828 363.15479999999974 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,7,8,9,10,13,14,11,12,15,16,5,6,17,18,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,21.3,22.3/rA:54ClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s13;s14;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000078678 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H28Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.15479999999974 0 1 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,7,8,9,10,13,14,11,12,15,16,5,6,17,18,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,21.3,22.3/rA:54ClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s13;s14;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10721.inp" -scrdir="/scratch/" chk=000078678-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078678 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000030 0.099153 0.023290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.667154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2320.0376575306 332 760 332 104 104 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 54 54 54 1.00e+00 60 F C22H28Cl2N2 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 0 363.15479999999974 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,7,8,9,10,13,14,11,12,15,16,5,6,17,18,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,21.3,22.3/rA:54ClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s13;s14;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5825280 0.0374293 0.0360905 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= 24310 NPrTT= 119944 LenC2= 16743 LenP2D= 50032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.29D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 280 283 285 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1882.77110470010 -1882.88761083144 -0.116506131345 -1883.22435257211 -0.336741740667 -1883.21847590092 0.005876671195 -1883.25668689743 -0.038210996513 -1883.26065484235 -0.003967944918 -1883.26071928133 -0.000064438980 -1883.26073430116 -0.000015019836 -1883.26084915619 -0.000114855031 -1883.26085437692 -0.000005220729 -1883.26085189604 0.000002480880 -1883.26085545789 -0.000003561850 -1883.26085550568 -0.000000047783 -1883.26085550590 -0.000000000224 -1883.26085550592 -0.000000000022 -1883.26085550586 0.000000000065 -1883.26085551 16 1.875495810110e+03 -9.063238790008e+03 2.984444466861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523220 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= 570000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 4.54D+02 8.69D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 9.86D+01 1.65D+00. 162 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 4.45D-01 6.15D-02. 162 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 1.21D-04 9.33D-04. 87 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 3.05D-08 1.18D-05. 7 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.02D-12 9.58D-08. 2 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 1.23D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 744 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.436 -20.842 266.449 48.013 -0.552 177.847 491.148 -35.761 535.865 110.487 -8.438 319.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7207.900S 2017-06-13T08:42:05.000+02:00 -100.70027 -100.70027 -13.97253 -13.97251 -9.96545 -9.96543 -9.92958 -9.92951 -9.92000 -9.91997 -9.91805 -9.91803 -9.91751 -9.91748 -9.91579 -9.91575 -9.91553 -9.91553 -9.91486 -9.91484 -9.90101 -9.90093 -9.88707 -9.88692 -9.88219 -9.88204 -9.17929 -9.17929 -7.00483 -7.00483 -6.99151 -6.99151 -6.99106 -6.99106 -0.82183 -0.81758 -0.80867 -0.80786 -0.75779 -0.75775 -0.73639 -0.71715 -0.70861 -0.67345 -0.67047 -0.66564 -0.65990 -0.64368 -0.61732 -0.57178 -0.55891 -0.55434 -0.55161 -0.54508 -0.52545 -0.52379 -0.51516 -0.48981 -0.46285 -0.46260 -0.43710 -0.43634 -0.42975 -0.42355 -0.41760 -0.41500 -0.40616 -0.40397 -0.40172 -0.38362 -0.38335 -0.37949 -0.37892 -0.37313 -0.36986 -0.36640 -0.35603 -0.35097 -0.34584 -0.32883 -0.32559 -0.32503 -0.31980 -0.31932 -0.31791 -0.31362 -0.30793 -0.30167 -0.29968 -0.29242 -0.29171 -0.28713 -0.28396 -0.28336 -0.26596 -0.26543 -0.26382 -0.25265 -0.23120 -0.23105 -0.21896 -0.21883 -0.16409 -0.16300 -0.04786 -0.04783 -0.04524 -0.04515 -0.01478 -0.01474 0.06305 0.07795 0.08422 0.08600 0.08707 0.09313 0.10260 0.10826 0.10910 0.11026 0.11397 0.11434 0.12219 0.12704 0.12710 0.13226 0.13455 0.14071 0.14139 0.14320 0.14755 0.15240 0.15618 0.16072 0.16598 0.16704 0.16922 0.17155 0.17334 0.18185 0.18411 0.19382 0.19639 0.20090 0.20162 0.20766 0.20850 0.21528 0.21935 0.22064 0.22414 0.23152 0.23534 0.24199 0.24442 0.24555 0.25085 0.25741 0.25801 0.26767 0.27344 0.27476 0.28068 0.28732 0.28779 0.29177 0.30947 0.31283 0.31980 0.32707 0.32795 0.33105 0.33160 0.33553 0.33798 0.34432 0.34971 0.35136 0.35841 0.35886 0.36066 0.36157 0.36160 0.36998 0.37063 0.37963 0.38377 0.38868 0.39051 0.39553 0.39668 0.40283 0.40552 0.40667 0.41630 0.42051 0.42185 0.43176 0.43261 0.44520 0.45406 0.45946 0.46636 0.46981 0.47276 0.47640 0.47659 0.49641 0.50099 0.51462 0.52025 0.52319 0.53040 0.53551 0.53684 0.53896 0.54127 0.55522 0.55705 0.58541 0.60382 0.60535 0.61354 0.61725 0.62095 0.64211 0.66116 0.66223 0.67885 0.68395 0.68582 0.70620 0.71534 0.72707 0.73213 0.74665 0.74687 0.76633 0.77294 0.80860 0.81401 0.81615 0.82752 0.82924 0.86441 0.86870 0.89057 0.90368 0.90767 0.90874 0.91175 0.91921 0.92667 0.93683 0.95111 0.95376 0.96973 0.97839 0.99880 1.01248 1.01365 1.02923 1.03338 1.03789 1.04285 1.04365 1.06854 1.08670 1.09726 1.09913 1.10795 1.11704 1.11867 1.13280 1.14250 1.15118 1.16200 1.16967 1.18564 1.19403 1.19621 1.20281 1.21465 1.22880 1.24802 1.26420 1.26851 1.30422 1.32024 1.34139 1.36920 1.41439 1.43908 1.46392 1.46631 1.50749 1.58580 1.65171 5.89068 5.89095 5.91605 5.91614 5.93857 5.93882 8.84036 8.84056 22.30495 22.30628 22.47703 22.51625 22.51971 22.56315 22.56326 22.56965 22.59550 22.61266 22.62369 22.65022 22.65225 22.65818 22.65821 22.67123 22.67471 22.67678 22.68582 22.71925 22.77149 22.77168 31.53913 31.58312 217.74548 217.74569 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 Cl Cl N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.068580 -0.068373 -0.333021 -0.332434 0.014285 0.013705 -0.473973 -0.426556 -0.427071 -0.473031 -0.369970 -0.368948 -0.567313 -0.568035 0.601782 0.601772 -0.330586 -0.330663 -0.408528 -0.408385 -0.229228 -0.229290 -0.234223 -0.234229 -0.231525 -0.231553 0.178465 0.178469 0.182955 0.212869 0.212977 0.201402 0.201541 0.213121 0.213098 0.182776 0.239162 0.238962 0.229067 0.196838 0.196191 0.229261 0.250103 0.198148 0.198349 0.250004 0.236545 0.236598 0.254164 0.254178 0.230280 0.230265 0.234092 0.234092 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 Cl Cl N N C C C C C C C C C C C C C C C C C C C C C C -0.068580 -0.068373 -0.093859 -0.093472 0.192750 0.192173 -0.078149 -0.012177 -0.012409 -0.077157 0.055935 0.056505 -0.119062 -0.119682 0.601782 0.601772 -0.330586 -0.330663 -0.171983 -0.171787 0.024936 0.024888 -0.003943 -0.003964 0.002567 0.002539 0.00000 1.02181100e-02 1.02123990e-02 2.13918103e-02 3.54436295e+02 -2.08423055e+01 2.66449422e+02 4.80130238e+01 -5.52379406e-01 1.77846839e+02 -12.0173 -4.3501 -1.9699 -0.0028 -0.0018 0.0009 5.5929 10.9313 15.7021 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.3028 10.9295 15.1261 17.1062 24.1487 40.9004 50.6184 77.3952 79.6317 115.2557 122.1121 123.8267 143.0307 153.6688 169.6533 187.7341 212.3606 232.6612 245.8772 258.8518 261.1283 287.3080 308.4608 347.0447 358.9033 371.3180 378.8269 425.3863 425.6211 437.1103 440.3930 452.2767 459.0334 471.8576 490.8494 532.4036 537.8881 555.8612 598.9772 620.6480 661.2292 662.4866 663.0879 678.3838 727.6775 727.7769 757.6212 757.8761 775.7499 789.3528 797.0590 798.0568 822.2729 824.7391 865.6221 866.8826 869.2617 898.7672 938.0539 945.1695 945.9123 969.2545 983.6868 983.7966 998.6932 1007.9331 1013.7226 1025.0371 1027.9182 1038.2834 1038.9556 1041.9497 1042.9621 1050.2957 1066.5941 1075.1337 1102.3412 1118.4267 1130.3779 1130.8064 1142.8321 1147.3842 1150.9920 1169.5101 1172.0625 1176.8458 1199.1874 1214.5065 1215.2780 1220.9148 1236.0621 1247.7600 1266.5834 1267.5497 1272.8572 1279.2627 1289.7894 1291.0389 1301.9497 1302.3770 1308.7693 1319.3948 1338.0331 1338.7063 1351.7423 1363.2876 1372.5888 1374.2939 1375.9124 1378.9209 1424.5006 1424.6206 1456.4371 1461.8809 1462.8083 1462.9735 1465.1205 1466.8812 1471.2397 1471.3234 1473.0325 1476.6126 1492.6753 1493.1138 1574.1162 1574.1809 1605.8358 1605.8969 2826.4639 2827.3910 2859.9257 2860.3045 2961.8459 2962.4958 2984.3723 2987.2333 2987.3985 2987.4409 3017.6988 3019.9471 3039.2802 3040.1228 3046.1071 3048.6136 3065.9198 3065.9740 3123.8937 3123.9923 3140.6971 3140.7289 3157.7073 3157.7859 3173.4492 3173.5092 3407.8617 3408.3480 6.8778 6.8804 5.3992 5.3888 4.4017 4.3818 5.5024 4.1272 4.7478 3.0330 2.1546 4.0186 4.1957 3.0460 3.9225 4.8908 1.7992 4.7461 4.4571 4.9469 2.7414 3.6525 3.2477 4.8064 4.5168 3.2311 3.1467 3.8110 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