Gaussian 09 GINC-KIMIK2031 CBGUSER 000241391 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 474.6127999999997 0 1 AuxInfo=1/0/N:31,32,11,12,16,17,21,22,27,28,29,30,9,10,14,15,18,25,26,23,24,13,19,20,1,2,3,7,8,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(26,27)(28,29)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:51ClClClOOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9s10;s11;s12;s9;s10;s1s16s17;s5s14;s6s15;s14;s15;s19;s20;s2s21;s3s22;s23s25;s24s26;s7s23;s8s24;s29;s30;s11;s11;s12;s12;s16;s17;s21;s22;s27;s28;s4;s5;s6;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11762.inp" -scrdir="/scratch/" chk=000241391.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241391 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 35 35 35 16 16 16 16 16 12 12 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 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 3 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 19 20 21 21 22 22 23 23 24 24 25 26 27 28 29 30 31 31 31 32 32 32 18 25 26 13 43 19 44 20 45 29 30 11 13 16 12 13 17 14 33 34 15 35 36 19 21 20 22 18 37 18 38 23 24 25 39 26 40 27 29 28 30 27 28 41 42 31 32 46 47 48 49 50 51 1.7244 1.7216 1.7202 1.3705 1.0093 1.3732 1.004 1.3528 1.0596 1.2145 1.2314 1.5036 1.4171 1.3957 1.5029 1.4104 1.4014 1.5037 1.1186 1.1146 1.5032 1.1135 1.1172 1.4181 1.3942 1.4283 1.3857 1.3986 1.0901 1.3941 1.0906 1.4057 1.4114 1.401 1.097 1.4111 1.094 1.4076 1.498 1.4116 1.4767 1.3914 1.3846 1.0986 1.092 1.4946 1.4912 1.1009 1.1018 1.0988 1.1003 1.1003 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 19 20 11 11 13 12 12 13 9 9 9 14 14 33 10 10 10 15 15 35 4 4 9 11 11 19 12 12 20 9 9 18 10 10 18 1 1 16 5 5 14 6 6 15 14 14 25 15 15 26 19 19 27 20 20 28 2 2 21 3 3 22 23 23 25 24 24 26 7 7 23 8 8 24 29 29 29 46 46 47 30 30 30 49 49 50 4 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 43 44 45 13 16 16 13 17 17 14 33 34 33 34 34 15 35 36 35 36 36 9 10 10 19 21 21 20 22 22 18 37 37 18 38 38 16 17 17 14 23 23 15 24 24 25 39 39 26 40 40 27 29 29 28 30 30 21 27 27 22 28 28 25 41 41 26 42 42 23 31 31 24 32 32 46 47 48 47 48 48 49 50 51 50 51 51 112.4665 111.2733 112.3957 119.939 121.4706 118.5894 121.3812 120.221 118.3951 111.2197 109.5686 110.4198 109.3911 111.0145 105.0361 111.7407 110.4243 110.2571 109.8132 110.4048 103.9276 114.6446 123.4076 121.9436 120.983 120.2592 118.7569 120.0054 121.6849 118.3094 119.286 120.7175 119.9953 119.4703 120.3614 120.1671 118.7651 118.9219 122.313 120.8067 117.15 122.0423 115.2875 122.8138 121.8986 119.3327 119.9017 120.7647 119.7685 120.5803 119.6508 118.0116 124.9576 117.0308 118.3449 119.2423 122.4124 118.8111 119.2913 121.8976 118.4247 119.4023 122.1729 119.9584 118.8781 121.1634 119.5024 120.2293 120.2682 120.0343 121.7795 118.1857 119.4787 120.373 120.1483 111.7171 111.4023 111.4515 105.8511 108.1674 108.0003 112.1766 112.1886 110.9953 107.5366 106.8074 106.822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 44 44 45 45 13 13 13 16 16 16 11 11 16 16 11 11 13 13 13 13 13 17 17 17 12 12 17 17 12 12 13 13 9 9 33 33 34 34 10 10 35 35 36 36 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 9 9 37 37 10 10 38 38 5 5 14 14 6 6 15 15 14 14 39 39 15 15 40 40 19 19 29 29 19 19 27 27 20 20 30 30 20 20 28 28 2 2 21 21 3 3 22 22 7 7 7 23 23 23 8 8 8 24 24 24 4 4 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 13 13 19 19 20 20 11 11 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 27 27 27 27 28 28 28 28 31 31 31 31 31 31 32 32 32 32 32 32 9 10 14 23 15 24 14 33 34 14 33 34 4 10 4 10 18 37 18 37 15 35 36 15 35 36 4 9 4 9 18 38 18 38 19 21 19 21 19 21 20 22 20 22 20 22 5 23 5 23 25 39 25 39 6 24 6 24 26 40 26 40 1 17 1 17 1 16 1 16 27 29 27 29 28 30 28 30 2 27 2 27 3 28 3 28 25 41 25 41 7 31 7 31 26 42 26 42 8 32 8 32 23 41 23 41 24 42 24 42 46 47 48 46 47 48 49 50 51 49 50 51 -172.7184 8.0102 -1.2875 178.3466 179.5953 -0.4514 -91.5656 29.4996 144.7217 88.066 -150.8689 -35.6468 0.4361 179.7194 -179.206 0.0773 179.8829 -0.5121 -0.4807 179.1243 -85.5587 151.9016 37.621 95.0433 -27.4964 -141.777 0.1303 -179.0894 179.539 0.3193 179.1106 -0.4953 -0.3052 -179.9111 -107.5105 72.1288 131.3203 -49.0404 15.863 -164.4978 105.8304 -74.3587 -131.2814 48.5295 -17.2654 162.5455 -0.5072 179.877 179.8482 0.2324 -179.888 -0.2317 -0.2408 179.4155 -0.9109 179.1353 179.2719 -0.6819 -179.311 0.9132 0.503 -179.2729 -179.5883 0.5055 0.8038 -179.1024 179.9924 -0.1015 -0.4009 179.5051 -179.6861 0.2926 -0.0569 179.9218 -179.5367 0.259 0.4136 -179.7907 -179.9288 0.083 0.4179 -179.5702 179.8653 -0.0783 -0.3568 179.6996 -0.1066 179.8082 179.913 -0.1722 -175.5551 4.6805 4.4238 -175.3406 0.028 179.9537 -179.7608 0.1648 -0.2508 179.768 179.5362 -0.445 -179.8924 0.1948 0.0957 -179.8171 179.8597 -0.0659 -0.1973 179.8771 -123.604 118.2389 -2.4663 56.1561 -62.001 177.2938 -119.1983 119.6264 0.2007 60.7827 -60.3926 -179.8182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 306 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 51 51 51 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= 29403 NPrTT= 147879 LenC2= 21709 LenP2D= 64112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 382 RedAO= T EigKep= 3.01D-04 NBF= 382 NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00334 0.00707 0.00803 0.00854 0.00993 0.01091 0.01279 0.01505 0.01518 0.01547 0.01584 0.01655 0.01694 0.01728 0.01826 0.01945 0.01961 0.02018 0.02053 0.02060 0.02084 0.02101 0.02106 0.02122 0.02128 0.02141 0.02146 0.02153 0.02182 0.02211 0.02266 0.02331 0.02362 0.02808 0.03344 0.03624 0.03671 0.06093 0.06492 0.06800 0.07115 0.07350 0.07369 0.07437 0.07527 0.07651 0.10367 0.10599 0.13039 0.13460 0.14202 0.14771 0.15061 0.15782 0.15861 0.15990 0.15995 0.16004 0.16007 0.16028 0.16087 0.16266 0.16392 0.16492 0.16785 0.19815 0.21029 0.21988 0.22494 0.23125 0.23458 0.23503 0.23563 0.23696 0.23766 0.24237 0.24553 0.24914 0.24961 0.24999 0.25013 0.25024 0.25318 0.25532 0.25794 0.26675 0.27027 0.27750 0.28994 0.31453 0.31681 0.31873 0.32005 0.32089 0.32246 0.32402 0.32927 0.33056 0.33180 0.33207 0.33328 0.33402 0.33520 0.33563 0.33640 0.33676 0.33745 0.33826 0.33947 0.34100 0.34369 0.34576 0.34739 0.34889 0.35219 0.36725 0.37599 0.39376 0.39680 0.40668 0.41206 0.42480 0.42985 0.43069 0.43686 0.44212 0.44942 0.45385 0.45703 0.46104 0.46382 0.46651 0.47084 0.47620 0.49214 0.49339 0.50429 0.51208 0.55279 0.62704 0.75397 0.87039 0.94783 1.17703 1.31475 3.04457 RFO step: Lambda=-1.36931351D-07. 1 2 0.00146828 0.00000057 0.00000034 0.00000003 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 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 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 3.44759 3.45381 3.43837 2.61681 1.92020 2.65144 1.88225 2.61907 2.01191 2.39811 2.44640 2.88412 2.69881 2.67636 2.89372 2.69770 2.67701 2.89270 2.08738 2.09515 2.88610 2.08605 2.09000 2.70029 2.66251 2.68760 2.66441 2.66093 2.07112 2.65265 2.06942 2.69593 2.71674 2.66171 2.06754 2.67482 2.06899 2.69085 2.85907 2.69222 2.78675 2.63714 2.63975 2.06781 2.06542 2.86904 2.85358 2.08707 2.08644 2.08090 2.08905 2.08922 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2.00231 1.93279 1.85779 2.09132 2.11102 2.08016 2.12121 2.08591 2.07578 2.02334 1.89183 1.89177 1.87476 1.90495 1.87171 2.00459 1.88732 1.91442 1.88741 1.90052 1.86437 2.02206 2.15561 2.10534 2.11928 2.08842 2.07422 2.10491 2.12098 2.05720 2.08936 2.09590 2.09751 2.09566 2.09254 2.09487 2.08130 2.08336 2.11848 2.09584 2.07181 2.11526 2.06881 2.09245 2.12189 2.09269 2.09024 2.10025 2.10763 2.08813 2.08739 2.06521 2.20050 2.01747 2.07640 2.07416 2.13262 2.07116 2.08936 2.12266 2.07304 2.08437 2.12574 2.09582 2.04809 2.13925 2.07736 2.10441 2.10141 2.07656 2.09146 2.11514 2.07950 2.07787 2.12581 1.93333 1.93923 1.89569 1.84167 1.92560 1.92838 1.93887 1.93865 1.90422 1.87337 1.90442 1.90365 -2.84833 0.31288 0.33522 -2.83175 3.10502 -0.02743 -1.15446 0.95432 2.98040 2.02725 -2.14715 -0.12106 -0.00299 3.11960 3.09919 -0.06141 3.13091 0.02011 0.02919 -3.08161 -1.50690 2.66705 0.63997 1.66063 -0.44860 -2.47568 0.05561 -3.06546 -3.11177 0.05034 3.10917 -0.01672 -0.00716 -3.13305 -1.00032 2.19585 -3.11825 0.07793 1.14108 -1.94594 1.59155 -1.56547 -2.58246 0.54371 -0.56276 2.56341 0.06419 -3.05138 -3.13155 0.03607 3.06445 -0.07993 -0.02398 3.11483 -0.02112 3.11117 3.13534 -0.01555 -3.12547 0.00824 0.00110 3.13481 -3.13860 0.01375 -0.02783 3.12452 3.12739 -0.02497 -0.02994 3.10089 -3.13911 0.00584 -0.02318 3.12176 -3.13306 0.00983 0.01796 -3.12234 -3.13950 -0.00044 0.00489 -3.13924 -3.14013 0.01116 0.00934 -3.12255 -0.00170 -3.13634 3.13689 0.00225 3.10125 -0.04631 -0.03707 3.09856 -0.00558 3.13873 3.13467 -0.00420 0.00941 -3.13219 -3.13084 0.01074 -3.13058 0.00369 0.01357 -3.13534 -3.14053 -0.00165 -0.00870 3.13018 -2.08603 2.15602 0.03140 1.06158 -0.97956 -3.10417 -2.10533 2.09394 -0.00514 1.03627 -1.04764 3.13645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000025 0.006064 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.326601e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 19 20 21 21 22 22 23 23 24 24 25 26 27 28 29 30 31 31 31 32 32 32 18 25 26 13 43 19 44 20 45 29 30 11 13 16 12 13 17 14 33 34 15 35 36 19 21 20 22 18 37 18 38 23 24 25 39 26 40 27 29 28 30 27 28 41 42 31 32 46 47 48 49 50 51 1.8244 1.8277 1.8195 1.3848 1.0161 1.4031 0.996 1.386 1.0647 1.269 1.2946 1.5262 1.4281 1.4163 1.5313 1.4276 1.4166 1.5308 1.1046 1.1087 1.5273 1.1039 1.106 1.4289 1.4089 1.4222 1.4099 1.4081 1.096 1.4037 1.0951 1.4266 1.4376 1.4085 1.0941 1.4155 1.0949 1.4239 1.513 1.4247 1.4747 1.3955 1.3969 1.0942 1.093 1.5182 1.5101 1.1044 1.1041 1.1012 1.1055 1.1056 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 19 20 11 11 13 12 12 13 9 9 9 14 14 33 10 10 10 15 15 35 4 4 9 11 11 19 12 12 20 9 9 18 10 10 18 1 1 16 5 5 14 6 6 15 14 14 25 15 15 26 19 19 27 20 20 28 2 2 21 3 3 22 23 23 25 24 24 26 7 7 23 8 8 24 29 29 29 46 46 47 30 30 30 49 49 50 4 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 43 44 45 13 16 16 13 17 17 14 33 34 33 34 34 15 35 36 35 36 36 9 10 10 19 21 21 20 22 22 18 37 37 18 38 38 16 17 17 14 23 23 15 24 24 25 39 39 26 40 40 27 29 29 28 30 30 21 27 27 22 28 28 25 41 41 26 42 42 23 31 31 24 32 32 46 47 48 47 48 48 49 50 51 50 51 51 114.7085 110.7404 106.4608 119.8295 120.9465 119.1845 121.54 119.5134 118.9303 115.9276 108.3939 108.3888 107.4161 109.1438 107.2462 114.8433 108.1368 109.694 108.1389 108.8956 106.824 115.8593 123.5 120.6309 121.4273 119.657 118.8433 120.6047 121.5201 117.8696 119.707 120.0792 120.1902 120.072 119.8964 120.0254 119.2513 119.3621 121.3837 120.0825 118.7072 121.1939 118.5264 119.8946 121.5768 119.9038 119.7624 120.3336 120.7558 119.6418 119.6009 118.33 126.0791 115.5907 118.9676 118.8462 122.1861 118.6683 119.7121 121.6195 118.7764 119.4244 121.7968 120.0806 117.3443 122.5738 119.024 120.5718 120.404 118.9779 119.8332 121.1881 119.1491 119.0592 121.7917 110.7631 111.1212 108.6151 105.5186 110.3198 110.4944 111.0936 111.0726 109.102 107.3365 109.1189 109.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 43 43 44 44 45 45 13 13 13 16 16 16 11 11 16 16 11 11 13 13 13 13 13 17 17 17 12 12 17 17 12 12 13 13 9 9 33 33 34 34 10 10 35 35 36 36 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 9 9 37 37 10 10 38 38 5 5 14 14 6 6 15 15 14 14 39 39 15 15 40 40 19 19 29 29 19 19 27 27 20 20 30 30 20 20 28 28 2 2 21 21 3 3 22 22 7 7 7 23 23 23 8 8 8 24 24 4 4 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 13 13 19 19 20 20 11 11 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 27 27 27 27 28 28 28 28 31 31 31 31 31 31 32 32 32 32 32 9 10 14 23 15 24 14 33 34 14 33 34 4 10 4 10 18 37 18 37 15 35 36 15 35 36 4 9 4 9 18 38 18 38 19 21 19 21 19 21 20 22 20 22 20 22 5 23 5 23 25 39 25 39 6 24 6 24 26 40 26 40 1 17 1 17 1 16 1 16 27 29 27 29 28 30 28 30 2 27 2 27 3 28 3 28 25 41 25 41 7 31 7 31 26 42 26 42 8 32 8 32 23 41 23 41 24 42 24 42 46 47 48 46 47 48 49 50 51 49 50 -163.1258 18.0056 19.2256 -162.231 177.8974 -1.5769 -66.1553 54.6682 170.7594 116.147 -123.0294 -6.9382 -0.1689 178.7347 177.5694 -3.5271 179.3914 1.1526 1.6792 -176.5596 -86.3812 152.7775 36.6269 95.1012 -25.74 -141.8907 3.1791 -175.6377 -178.2949 2.8883 178.1478 -0.9478 -0.4086 -179.5042 -57.2981 125.8306 -178.6456 4.4831 65.3905 -111.4809 91.1728 -89.7095 -147.9871 31.1306 -32.2621 146.8556 3.6696 -174.8369 -179.4343 2.0592 175.5905 -4.5714 -1.3618 178.4764 -1.2002 178.2649 179.6506 -0.8843 -179.083 0.4653 0.058 179.6063 -179.8349 0.7873 -1.5982 179.0241 179.1884 -1.4346 -1.7172 177.6599 -179.8569 0.3306 -1.3304 178.8572 -179.5164 0.5625 1.0258 -178.8954 -179.8887 -0.0332 0.2741 -179.8704 -179.9159 0.6395 0.5357 -178.909 -0.0906 -179.697 179.7414 0.1349 177.6325 -2.7116 -2.1845 177.4714 -0.3219 179.8369 179.5965 -0.2447 0.5417 -179.4624 -179.3768 0.6191 -179.37 0.2152 0.776 -179.6388 -179.9358 -0.0944 -0.4947 179.3468 -119.4305 123.6205 1.8738 60.9165 -56.0324 -177.7792 -120.6854 119.9145 -0.3476 59.3187 -60.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.6127999999997 AuxInfo=1/0/N:31,32,11,12,16,17,21,22,27,28,29,30,9,10,14,15,18,25,26,23,24,13,19,20,1,2,3,7,8,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(26,27)(28,29)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:51ClClClOOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9s10;s11;s12;s9;s10;s1s16s17;s5s14;s6s15;s14;s15;s19;s20;s2s21;s3s22;s23s25;s24s26;s7s23;s8s24;s29;s30;s11;s11;s12;s12;s16;s17;s21;s22;s27;s28;s4;s5;s6;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1777098 0.0526767 0.0443087 -18.80238 -18.80090 -18.74115 -10.03134 -10.00873 -9.98412 -9.97970 -9.97850 -9.97838 -9.96246 -9.95321 -9.95311 -9.95187 -9.94898 -9.94749 -9.93518 -9.93436 -9.93205 -9.93032 -9.92875 -9.92695 -9.92394 -9.92334 -9.91605 -9.91524 -9.91136 -9.87517 -9.20777 -9.19062 -9.18045 -7.03314 -7.01953 -7.01906 -7.01588 -7.00572 -7.00241 -7.00202 -6.99229 -6.99179 -1.03223 -1.00432 -0.99906 -0.98988 -0.96750 -0.85733 -0.83723 -0.82740 -0.80666 -0.79005 -0.77902 -0.76531 -0.74358 -0.72059 -0.70574 -0.69392 -0.68301 -0.67229 -0.65654 -0.65482 -0.64351 -0.62618 -0.58735 -0.57594 -0.56705 -0.56187 -0.55130 -0.54076 -0.51486 -0.51052 -0.50103 -0.49304 -0.48932 -0.47552 -0.46525 -0.45484 -0.44697 -0.44220 -0.43804 -0.42974 -0.42507 -0.42086 -0.41698 -0.41322 -0.41239 -0.40174 -0.39895 -0.39301 -0.39173 -0.38594 -0.38160 -0.37726 -0.37283 -0.36859 -0.36789 -0.36224 -0.36028 -0.35901 -0.35624 -0.34866 -0.34501 -0.34246 -0.33926 -0.33629 -0.33280 -0.33034 -0.31249 -0.31171 -0.29870 -0.29475 -0.29328 -0.27715 -0.27599 -0.26993 -0.26673 -0.26540 -0.25188 -0.24314 -0.23232 -0.22557 -0.20112 -0.19773 -0.19426 -0.12522 -0.08134 -0.06917 -0.05502 -0.04055 -0.03617 -0.03036 -0.00102 0.00168 0.00449 0.02071 0.03102 0.03608 0.06308 0.06873 0.07900 0.08325 0.09006 0.10074 0.10348 0.10623 0.11053 0.11146 0.11659 0.11841 0.12451 0.12768 0.13081 0.13174 0.14022 0.15126 0.15298 0.15653 0.15994 0.16512 0.16643 0.17247 0.17958 0.18344 0.18825 0.19176 0.19361 0.19926 0.20105 0.20830 0.21469 0.21980 0.22436 0.22702 0.23074 0.23659 0.24156 0.24811 0.24833 0.25429 0.25739 0.26146 0.26626 0.27254 0.27838 0.28426 0.29055 0.29168 0.30004 0.30147 0.30705 0.31209 0.31319 0.32016 0.32577 0.33082 0.33571 0.33769 0.34273 0.34551 0.34860 0.35255 0.35550 0.35765 0.36389 0.36739 0.36935 0.37164 0.37841 0.38271 0.38748 0.38798 0.39494 0.40117 0.40487 0.40959 0.41002 0.41603 0.42178 0.42748 0.43038 0.43584 0.44199 0.44517 0.45000 0.45687 0.46165 0.47145 0.47868 0.48776 0.49024 0.49523 0.50653 0.50837 0.51303 0.51940 0.52970 0.53294 0.54299 0.55138 0.55360 0.56167 0.57147 0.57649 0.58563 0.58897 0.59437 0.59680 0.60968 0.61299 0.61647 0.62478 0.63335 0.63914 0.64896 0.65307 0.66205 0.67010 0.67038 0.68742 0.69315 0.70062 0.70181 0.71567 0.71950 0.72647 0.73644 0.73972 0.74385 0.74769 0.75943 0.77542 0.78064 0.78615 0.79335 0.80472 0.81538 0.82955 0.83486 0.84312 0.86381 0.87229 0.87623 0.88903 0.89603 0.90581 0.91356 0.92073 0.92827 0.94204 0.94856 0.96059 0.96906 0.98508 0.99906 1.00496 1.01039 1.01114 1.02413 1.03253 1.03646 1.04751 1.06365 1.06657 1.08471 1.09231 1.09707 1.10636 1.11278 1.11952 1.12966 1.13415 1.14801 1.15230 1.16339 1.16683 1.17157 1.17745 1.18496 1.22205 1.23660 1.25224 1.29249 1.33451 1.35239 1.38617 1.40440 1.41740 1.42371 1.45985 1.48419 1.61043 1.67412 1.74169 1.75849 1.78245 5.85352 5.87065 5.88042 5.88788 5.89135 5.90411 5.90748 5.91476 5.91833 8.85956 8.87454 8.88290 22.23420 22.30701 22.36313 22.46807 22.50695 22.51782 22.53619 22.56168 22.58283 22.59579 22.60583 22.62236 22.65122 22.66021 22.66562 22.66984 22.67669 22.69333 22.70158 22.70894 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 9.8421 1.4478 3.4702 10.5360 -223.8277 -222.7561 -198.7183 -23.4674 -8.1621 -2.6349 -8.7270 -7.6554 16.3824 -23.4674 -8.1621 -2.6349 597.8239 23.3001 165.5647 8.7930 57.5202 209.0386 43.6329 12.1436 58.6207 -14.6579 -24572.3115 -6027.0925 -1703.8382 -2107.6609 -794.1751 -796.0637 149.5656 -803.8581 92.2243 -4929.9608 -3878.5472 -1263.7044 -155.4993 -351.6963 -311.3324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.6127999999997 AuxInfo=1/0/N:31,32,11,12,16,17,21,22,27,28,29,30,9,10,14,15,18,25,26,23,24,13,19,20,1,2,3,7,8,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(26,27)(28,29)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:51ClClClOOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9s10;s11;s12;s9;s10;s1s16s17;s5s14;s6s15;s14;s15;s19;s20;s2s21;s3s22;s23s25;s24s26;s7s23;s8s24;s29;s30;s11;s11;s12;s12;s16;s17;s21;s22;s27;s28;s4;s5;s6;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1473086 0.0581138 0.0447296 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= 346 347 348 348 348 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 29403 NPrTT= 147879 LenC2= 21965 LenP2D= 64672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 382 RedAO= T EigKep= 3.54D-04 NBF= 382 NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382 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= 345 345 345 345 345 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2679.78018717587 -2679.37936806571 0.400819110155 -2677.27853718604 2.100830879674 -2680.14873492435 -2.870197738314 -2680.28951764910 -0.140782724745 -2680.33165619981 -0.042138550711 -2680.33877578775 -0.007119587941 -2680.33983154279 -0.001055755037 -2680.33996463101 -0.000133088227 -2680.33998571151 -0.000021080494 -2680.34008442394 -0.000098712438 -2680.34008876497 -0.000004341022 -2680.34008555206 0.000003212905 -2680.34011111030 -0.000025558237 -2680.34011258513 -0.000001474836 -2680.34011269895 -0.000000113820 -2680.34011270053 -0.000000001572 -2680.34011270069 -0.000000000166 -2680.34011270082 -0.000000000126 -2680.34011270079 0.000000000025 -2680.34011270 20 2.672080220094e+03 -1.338015836554e+04 4.494246075559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 461008 IEndB= 461008 NGot= 939524096 MDV= 939226035 LenX= 939226035 LenY= 939079670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.87219996e+00 5.69624078e-01 1.36528539e+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 17 17 17 8 8 8 8 8 6 6 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 -0.009797199 0.045910787 -0.011580000 0.010351300 -0.039257543 -0.028218178 0.024486285 0.041850561 0.005078867 0.018390887 -0.026477023 -0.000252791 0.010256122 0.024918938 0.021405534 -0.019873360 -0.043810063 0.005567401 -0.054477225 -0.041381417 -0.036723046 -0.040829637 -0.065660455 -0.009314721 0.006338293 0.002958081 0.001345817 -0.004543183 0.001468980 -0.003644130 0.006348520 -0.006733834 0.016452234 -0.001771626 -0.012275294 -0.018052014 -0.008149211 0.010743018 0.002015831 -0.006377019 -0.000723643 0.003916268 0.004756030 -0.013827441 0.001389230 -0.001432987 0.001180042 0.000364492 0.001522678 0.000763965 -0.000734475 0.003771291 -0.022142983 0.006200005 0.006862484 -0.005777113 -0.003405012 -0.001426344 0.017072179 -0.006786540 0.005767415 -0.005621731 -0.003466733 0.004671062 0.007327635 0.001526559 -0.001485973 -0.004665114 -0.004117133 0.006609466 -0.000794820 0.005154141 -0.006396876 0.023254580 0.016366329 -0.016069612 -0.019672407 -0.005506586 -0.005310000 -0.004615233 -0.004545626 0.005280280 -0.003976064 0.005209363 0.045076276 0.032810926 0.029609996 0.027260119 0.053642068 0.002790227 -0.012332520 0.016110041 0.008375443 0.014350514 -0.006494309 0.013142267 -0.004490320 0.005907259 -0.005075760 0.005225313 -0.000141191 -0.001636216 -0.001452283 0.001820649 0.006385935 0.003498311 0.006121522 0.002492719 -0.002214014 0.002049679 0.001328395 0.001072488 0.001198601 -0.002447403 -0.002253023 0.000977979 0.001187560 0.000093042 0.000180930 -0.000480004 0.000829893 0.002467176 0.002171385 0.000743856 0.000692997 0.000271155 -0.003674156 -0.001133317 0.004870872 -0.009374472 -0.004056973 -0.005292158 0.002983263 0.023354564 -0.005928080 0.002133381 0.000487040 0.000139632 0.001519989 -0.000184764 0.000397225 -0.003711844 -0.003588271 -0.003331432 -0.000916365 0.004290680 0.000833807 0.001750198 0.003187416 -0.002666839 -0.003589507 0.000262713 -0.002783812 0.065660455 0.015708245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2680.38231842434 -2680.38231613659 0.000002287746 -2680.38231078507 0.000005351529 -2680.38266335054 -0.000352565471 -2680.38267932460 -0.000015974059 -2680.38267494970 0.000004374901 -2680.38267970987 -0.000004760174 -2680.38267988745 -0.000000177579 -2680.38267988870 -0.000000001254 -2680.38267988897 -0.000000000262 -2680.38267988898 -0.000000000016 -2680.38267989 11 2.670305097004e+03 -1.332381245767e+04 4.466997082955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 461008 IEndB= 461008 NGot= 939524096 MDV= 939226035 LenX= 939226035 LenY= 939079670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732152 -100.712656 -100.694365 -18.828895 -18.815220 -18.796358 -18.787537 -18.740385 -10.045977 -10.022270 -10.002446 -9.987222 -9.982322 -9.980817 -9.977556 -9.972146 -9.967657 -9.966317 -9.964038 -9.959930 -9.946934 -9.944238 -9.943325 -9.939703 -9.937091 -9.936894 -9.931537 -9.928425 -9.922876 -9.922229 -9.914111 -9.880481 -9.211101 -9.191633 -9.173365 -7.037073 -7.022966 -7.022715 -7.017458 -7.003558 -7.003366 -6.999148 -6.985345 -6.985105 -1.026047 -0.991374 -0.978081 -0.971411 -0.935842 -0.849872 -0.825293 -0.807303 -0.801143 -0.780729 -0.771445 -0.759238 -0.742927 -0.722922 -0.709004 -0.702512 -0.686434 -0.672669 -0.661297 -0.652583 -0.639228 -0.632973 -0.585555 -0.575323 -0.567424 -0.563415 -0.559537 -0.543106 -0.516745 -0.507058 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15.956985 15.954950 15.955930 15.952666 15.954175 15.953374 15.953772 15.955687 15.954601 15.955753 15.954004 15.954302 15.953253 15.953722 15.954474 15.955667 15.953383 15.953525 15.953155 15.954393 21.398210 21.398170 21.398131 20.478938 20.497855 20.497747 20.479092 20.497713 20.497565 20.479093 20.497606 20.497536 2.429094 2.678994 2.552878 2.582899 2.611821 1.795383 1.827966 1.827431 2.355627 2.163460 1.776781 2.280308 1.710752 1.762778 1.638676 1.964986 2.017447 1.976860 1.657961 1.631632 1.655483 1.587642 1.655797 1.547675 1.777564 1.758629 1.622952 1.699955 1.514975 1.708989 1.516904 1.509224 1.695544 1.578337 1.432853 1.250575 1.397665 1.669634 1.487953 1.303011 1.509344 1.783301 1.627256 1.361965 1.450040 1.573715 1.586797 1.334393 1.421539 1.332761 1.383505 1.392313 1.553258 1.503046 1.609764 1.518086 1.551839 1.686650 1.760801 1.617217 1.629668 1.739413 1.581907 1.655014 1.792904 1.732744 2.002321 1.629655 2.149915 2.346755 2.004175 1.776941 2.122734 1.969647 2.437624 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2.404855 2.292285 1.807931 2.031443 2.236501 2.244304 2.150413 2.575039 2.259421 2.284164 2.054843 2.747931 2.117485 2.301818 2.415073 2.622085 2.322775 2.055840 2.331444 2.657327 2.086271 2.844314 2.500251 2.428274 2.468261 2.784626 2.809298 2.517333 2.833096 2.591230 2.795468 2.925698 2.840149 3.015705 2.736273 3.031635 2.658367 2.453976 2.489441 2.506353 2.616422 2.525843 2.640029 2.549855 2.572942 2.666387 2.540056 2.766417 2.573653 2.635291 2.708660 2.785484 2.671771 2.710328 2.794017 2.893052 2.778651 2.757382 2.837420 2.685622 2.870546 2.820940 2.838755 2.800836 2.995638 2.973557 3.023011 2.951279 3.003686 2.860146 2.763902 2.800377 2.996487 2.910048 3.024378 2.994528 3.008555 2.740381 3.081222 2.811455 3.069112 3.031742 2.951738 3.008297 3.044292 3.215506 2.991041 3.211231 3.047497 2.991793 3.047780 2.817974 3.070670 3.029437 2.799965 2.820504 2.823124 3.044591 2.949187 2.937209 3.146575 3.032266 3.099242 5.250209 5.121670 5.110294 5.190799 5.241240 16.517584 16.518612 16.514551 16.578062 16.519171 16.514592 16.580233 16.514518 16.581006 34.870227 34.870401 34.866593 57.411539 57.409287 57.404333 57.409456 57.411704 57.412810 57.411257 57.410506 57.406529 57.396271 57.407858 57.410438 57.400590 57.392017 57.391632 57.384598 57.395588 57.398793 57.395272 57.389357 57.401321 57.385124 57.386181 57.386475 105.844021 105.844142 105.843826 105.844976 105.843545 561.942656 561.945622 561.941050 2.670305097004D+03 PT49832.800S 2018-01-16T08:13:22.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97432 1.00985 1.08593 0.92645 1.80239 1.78497 1.80176 0.22718 0.22824 0.22742 0.92090 0.70310 0.91080 0.94115 0.56965 0.93841 0.74381 1.22406 0.97429 1.00987 1.08598 0.92419 1.80270 1.79027 1.79621 0.22698 0.22807 0.22781 0.92684 0.76771 0.84087 0.93615 0.68896 0.82191 0.74381 1.22405 0.97443 1.00968 1.08784 0.92655 1.79807 1.78821 1.80274 0.22743 0.22795 0.22725 0.86709 0.74473 0.92431 0.84531 0.62800 0.95139 1.13222 0.85951 0.93789 0.90724 1.16210 1.05448 1.26584 0.36674 0.28369 0.48182 1.13227 0.85942 0.94606 0.89939 1.16778 1.12765 1.17465 0.36461 0.34959 0.39028 1.13220 0.85958 0.93204 0.90991 1.19394 1.03870 1.24969 0.44442 0.24250 0.47645 1.13244 0.85923 0.97298 0.84292 1.21078 1.16785 1.02704 0.31392 0.34424 0.32204 1.13240 0.85931 0.96186 0.87110 1.13719 1.15041 1.13076 0.34820 0.27852 0.40705 1.17431 0.81386 0.75338 0.36543 0.86837 0.90868 0.83689 -0.09832 -0.14353 0.04987 1.17429 0.81388 0.74829 0.35384 0.86783 0.90892 0.84575 -0.02402 -0.17411 0.01022 1.17416 0.81412 0.71165 0.78791 0.89601 0.92262 0.89178 0.14523 0.26417 0.15145 1.17415 0.81415 0.70965 0.78779 0.86906 0.94942 0.90077 0.07952 0.33319 0.20193 1.17435 0.81374 0.76501 0.37608 0.91911 0.77472 0.87191 0.16596 0.07709 0.16656 1.17429 0.81389 0.74974 0.34611 0.88885 0.88018 0.85457 -0.19841 -0.00497 0.09194 1.17433 0.81386 0.75545 0.35855 0.86775 0.90735 0.83534 0.00226 -0.19813 0.04604 1.17432 0.81395 0.74741 0.54096 0.89252 0.91165 0.83836 0.20635 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0.79437 0.30296 0.89334 0.85507 0.75051 0.08866 0.08564 0.12808 1.17457 0.81375 0.79627 0.28636 0.83861 0.86782 0.78590 0.03876 0.09295 0.08535 1.17417 0.81419 0.72926 0.70405 0.94330 0.89133 0.91807 0.21582 0.17497 0.20313 1.17414 0.81426 0.72565 0.72412 0.89743 0.95561 0.91076 0.16191 0.26321 0.18286 0.50001 0.21786 0.51721 0.30933 0.50689 0.23457 0.50369 0.23045 0.51582 0.23077 0.51505 0.22827 0.50657 0.18794 0.51158 0.22241 0.50351 0.19659 0.51328 0.21675 0.45475 0.13642 0.47463 0.17783 0.41606 0.17059 0.50451 0.24801 0.50311 0.24537 0.50995 0.24816 0.50466 0.24277 0.50470 0.24302 0.50316 0.22640 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 Cl Cl Cl O O O O O C C 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 -0.020392 -0.016682 0.001175 -0.451520 -0.411707 -0.479426 -0.193442 -0.276793 0.471058 0.475114 -0.759108 -0.819632 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-0.23952 -0.03281 -0.08296 -0.05121 -0.13303 0.06636 0.12745 0.00909 -0.19308 -0.25989 0.03779 0.19743 0.03446 -0.02665 -0.10197 -0.04153 -0.12234 -0.20366 0.00541 0.07612 0.07428 0.01040 0.04312 -0.07022 -0.00269 0.14418 -0.07467 -0.09695 0.06997 -0.06469 -0.05627 0.04050 0.06671 -0.10751 -0.13496 -0.05739 -0.11796 0.33629 0.02401 0.58753 -0.06944 -0.23594 -0.82391 0.57882 -0.22749 -0.78912 0.02508 0.07850 -0.10386 0.06692 -0.01296 -0.00372 -0.66810 0.30991 -0.01147 0.18443 0.42739 -0.47593 0.69272 0.39505 0.00852 -0.19873 0.10653 -0.84843 1.02750 -0.17451 -0.28963 0.15599 -0.76625 0.70030 1.58977 0.03426 -0.19608 -0.02315 0.37079 -0.16659 0.64069 -0.09792 -0.10173 -0.20397 -0.09911 -0.03186 0.60763 -0.32712 -0.43325 -0.46802 0.82347 0.66609 0.19565 0.11983 -0.03876 -0.04707 0.00727 0.02787 -0.12742 0.00574 -0.05194 -0.00252 0.01431 -0.00070 -0.00052 -0.01663 0.05824 -0.00095 -0.00380 0.00432 0.00006 0.00004 -0.09428 0.03262 -0.00595 -0.03514 0.01650 0.00454 0.02873 -0.00080 -0.01712 0.02581 0.02471 -0.10080 -0.06237 0.04072 0.00282 0.01865 0.01777 -0.03809 0.03643 0.03839 -0.01768 0.02713 0.00620 0.00453 0.04801 -0.01461 0.00785 -0.01378 -0.00029 0.00075 0.00046 0.00067 -0.01833 0.00743 -0.00178 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97466 1.01019 1.08820 0.92999 1.80265 1.78210 1.80276 0.22755 0.22893 0.22758 0.91954 0.66031 0.92048 0.96935 0.57427 0.97226 0.74383 1.22402 0.97459 1.01031 1.08715 0.92874 1.80291 1.78231 1.80235 0.22755 0.22896 0.22771 0.92264 0.66238 0.91419 0.97674 0.58120 0.97134 0.74384 1.22401 0.97480 1.00999 1.09049 0.92951 1.79302 1.79155 1.80280 0.22804 0.22814 0.22766 0.79986 0.78136 0.92010 0.77315 0.74391 0.97456 1.13222 0.85950 0.93844 0.90313 1.18068 1.02758 1.26868 0.37335 0.26555 0.47506 1.13227 0.85945 0.94347 0.90845 1.16325 1.00995 1.29073 0.35904 0.25560 0.49803 1.13223 0.85955 0.93107 0.92547 1.14548 1.06992 1.25539 0.41369 0.27563 0.50721 1.13254 0.85916 0.97577 0.86860 1.09004 1.21180 1.06220 0.33774 0.34269 0.35532 1.13248 0.85923 0.96316 0.90362 1.13058 1.18368 1.06947 0.29725 0.36336 0.41008 1.17435 0.81387 0.74708 0.41633 0.84961 0.90981 0.83487 0.06128 -0.18349 0.02626 1.17435 0.81391 0.74722 0.39860 0.84688 0.90628 0.84009 0.06152 -0.21767 0.03220 1.17420 0.81409 0.71393 0.76414 0.89697 0.91206 0.88808 0.18072 0.21890 0.17023 1.17418 0.81415 0.71239 0.78772 0.85672 0.95549 0.89166 0.07857 0.33549 0.16441 1.17441 0.81375 0.76432 0.39553 0.88740 0.77806 0.87353 0.17173 0.06486 0.14520 1.17434 0.81395 0.75026 0.37385 0.85049 0.91004 0.83724 -0.04264 -0.15016 0.00483 1.17437 0.81389 0.75507 0.37865 0.89562 0.89084 0.80343 -0.09201 -0.17828 0.15023 1.17434 0.81395 0.74375 0.56949 0.86868 0.91014 0.85419 0.21942 0.05659 0.22604 1.17436 0.81396 0.74889 0.56341 0.85422 0.91922 0.85048 0.16313 0.09174 0.17540 1.17445 0.81397 0.74096 0.67903 0.89911 0.75181 0.89543 0.10324 -0.05406 0.13234 1.17443 0.81368 0.76461 0.41987 0.89957 0.76225 0.86617 0.14424 0.02769 0.15479 1.17444 0.81374 0.76877 0.38318 0.84613 0.86027 0.81850 0.02673 0.07676 0.16016 1.17438 0.81395 0.75407 0.55164 0.86729 0.91225 0.83677 0.18058 0.08119 0.21808 1.17440 0.81394 0.75496 0.56127 0.88683 0.93826 0.78372 0.02981 0.19849 0.20230 1.17433 0.81387 0.74733 0.48913 0.86460 0.90557 0.84345 0.02089 -0.16380 0.11245 1.17425 0.81392 0.74409 0.46364 0.89822 0.89684 0.84626 -0.15562 -0.05309 0.20206 1.17445 0.81396 0.74048 0.68557 0.91123 0.75078 0.88738 0.07667 -0.04825 0.13190 1.17444 0.81394 0.74113 0.68439 0.84809 0.84291 0.85887 0.00010 -0.01490 0.20608 1.17437 0.81393 0.75192 0.57271 0.86789 0.92395 0.82396 0.14409 0.11825 0.14487 1.17435 0.81392 0.74887 0.58953 0.93268 0.89376 0.79439 0.17442 -0.01635 0.19651 1.17467 0.81380 0.79287 0.36360 0.78625 0.90575 0.75215 0.11626 0.04996 0.13150 1.17467 0.81376 0.79443 0.33690 0.87274 0.86908 0.70331 -0.00509 0.08033 0.13523 1.17420 0.81424 0.72908 0.70717 0.93649 0.87002 0.93076 0.21231 0.15170 0.21765 1.17416 0.81428 0.72578 0.72864 0.87861 0.95253 0.91997 0.14830 0.24887 0.18848 0.50872 0.24492 0.50975 0.24861 0.51162 0.24697 0.50703 0.22124 0.51064 0.19553 0.51212 0.23547 0.51196 0.22806 0.51019 0.22308 0.50296 0.18830 0.51128 0.21548 0.44592 0.13473 0.47128 0.14834 0.42055 0.17610 0.50230 0.25140 0.50280 0.24863 0.50740 0.25235 0.50211 0.24607 0.50206 0.24658 0.50374 0.22140 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 Cl Cl Cl O O O O O C C 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 -0.058663 -0.068935 -0.036778 -0.424204 -0.420235 -0.515626 -0.235864 -0.312925 0.350029 0.396616 -0.733314 -0.770771 -0.068788 0.477820 0.408181 -0.436599 -0.354795 -0.136272 -0.027311 0.071320 -0.390205 -0.343980 0.192174 0.169443 -0.124167 -0.155057 -0.335924 -0.302086 0.113193 0.224652 -0.743625 -0.779623 0.246363 0.241640 0.241412 0.271731 0.293829 0.252408 0.259975 0.266735 0.308738 0.273239 0.419354 0.380381 0.403356 0.246295 0.248578 0.240251 0.251826 0.251353 0.274856 0.00000 4.33882871e+00 9.15483870e-01 7.01629919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.0282 2.3269 1.7834 11.4112 -212.5649 -230.4497 -203.2289 -32.5366 -9.4391 -8.2957 2.8496 -15.0352 12.1856 -32.5366 -9.4391 -8.2957 489.2628 58.7832 -10.4660 73.5871 31.9860 122.6142 34.1970 27.5073 -22.9881 -2.7607 -20796.5925 -8322.9676 -1341.7864 -2832.3263 -318.4131 -1375.8238 230.3653 -155.8805 208.3531 -4905.9396 -3775.0533 -1529.2717 -187.9999 -55.9911 -532.5916 0 -2680.3826799 8.794E-9 2.312E-5 2.1186126,-11.1783031,9.0596905,-24.1901566,-7.017714,-6.1676797 C01 [X(C24H19Cl3O5)] 4.3388287 0.9154839 0.7016299 @ 0.000000145 -0.000010702 0.000010576 0.000000499 -0.000012544 -0.000004581 -0.000003298 -0.000002451 0.000004448 -0.000085062 0.000090133 0.000031366 -0.000011320 -0.000031566 -0.000052485 -0.000036255 0.000043141 -0.000044487 -0.000023033 -0.000007489 -0.000012242 -0.000003894 -0.000051130 0.000022751 -0.000011421 0.000005568 0.000036929 -0.000025771 -0.000006945 0.000003542 -0.000010500 -0.000018772 0.000000048 0.000014086 0.000017142 0.000008818 0.000046742 -0.000116451 -0.000023992 0.000019438 0.000037599 -0.000043890 -0.000018436 -0.000024147 -0.000011623 -0.000024983 -0.000038563 -0.000005256 -0.000013640 0.000014514 0.000015064 0.000016684 0.000043951 -0.000019638 0.000009723 0.000037925 0.000029163 -0.000017000 -0.000019179 0.000013151 0.000021793 0.000000295 -0.000006114 0.000004170 0.000006724 -0.000004453 -0.000016531 -0.000004407 -0.000015406 -0.000006146 -0.000007056 0.000003576 0.000013731 -0.000007047 0.000011199 0.000016955 0.000014931 0.000004528 -0.000002447 0.000004729 -0.000014014 0.000005614 0.000004173 0.000000297 0.000006965 0.000015276 0.000020191 -0.000009883 0.000006509 -0.000022187 0.000035976 -0.000005484 -0.000017212 -0.000013032 -0.000003163 -0.000013565 -0.000010721 0.000003661 -0.000009855 0.000002278 -0.000001913 0.000018813 -0.000003580 0.000001056 0.000002747 -0.000001022 0.000005224 0.000003979 0.000002362 0.000008178 0.000007600 0.000004429 0.000001004 0.000007007 0.000013086 -0.000012599 0.000006251 0.000000949 0.000000193 0.000001632 0.000006094 -0.000001600 0.000002829 0.000000955 0.000002400 0.000000690 0.000023880 -0.000004291 -0.000018534 -0.000015195 -0.000002062 0.000017909 0.000096959 0.000013960 0.000021842 0.000002984 0.000008127 0.000010117 -0.000006371 0.000002775 0.000015631 -0.000001229 0.000000723 0.000003967 -0.000000241 -0.000002650 0.000004757 0.000002220 0.000004920 0.000000299 0.000002296 -0.000002623 -0.000002183 474.6127999999997 AuxInfo=1/0/N:31,32,11,12,16,17,21,22,27,28,29,30,9,10,14,15,18,25,26,23,24,13,19,20,1,2,3,7,8,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(26,27)(28,29)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:51ClClClOOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9s10;s11;s12;s9;s10;s1s16s17;s5s14;s6s15;s14;s15;s19;s20;s2s21;s3s22;s23s25;s24s26;s7s23;s8s24;s29;s30;s11;s11;s12;s12;s16;s17;s21;s22;s27;s28;s4;s5;s6;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000241391 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H19Cl3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 474.6127999999997 0 1 AuxInfo=1/0/N:31,32,11,12,16,17,21,22,27,28,29,30,9,10,14,15,18,25,26,23,24,13,19,20,1,2,3,7,8,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(26,27)(28,29)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:51ClClClOOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9s10;s11;s12;s9;s10;s1s16s17;s5s14;s6s15;s14;s15;s19;s20;s2s21;s3s22;s23s25;s24s26;s7s23;s8s24;s29;s30;s11;s11;s12;s12;s16;s17;s21;s22;s27;s28;s4;s5;s6;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11784.inp" -scrdir="/scratch/" chk=000241391-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 000241391 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 35 35 35 16 16 16 16 16 12 12 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 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 3 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000058 0.080439 0.024138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.540382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3506.1275914677 382 880 382 127 127 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 51 51 51 1.00e+00 60 F C24H19Cl3O5 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 0 474.6127999999997 AuxInfo=1/0/N:31,32,11,12,16,17,21,22,27,28,29,30,9,10,14,15,18,25,26,23,24,13,19,20,1,2,3,7,8,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(26,27)(28,29)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:51ClClClOOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9s10;s11;s12;s9;s10;s1s16s17;s5s14;s6s15;s14;s15;s19;s20;s2s21;s3s22;s23s25;s24s26;s7s23;s8s24;s29;s30;s11;s11;s12;s12;s16;s17;s21;s22;s27;s28;s4;s5;s6;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1473086 0.0581138 0.0447296 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= 29403 NPrTT= 147879 LenC2= 21965 LenP2D= 64672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 382 RedAO= T EigKep= 3.54D-04 NBF= 382 NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382 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= 344 345 346 347 347 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2679.85494476449 -2679.37943773709 0.475507027403 -2677.37544272477 2.003995012318 -2680.18196269906 -2.806519974288 -2680.32441517241 -0.142452473351 -2680.37117481481 -0.046759642396 -2680.38111748843 -0.009942673628 -2680.38239848513 -0.001280996690 -2680.38255022595 -0.000151740822 -2680.38258191057 -0.000031684627 -2680.38269961522 -0.000117704642 -2680.38270088708 -0.000001271867 -2680.38269484964 0.000006037447 -2680.38272289580 -0.000028046163 -2680.38272417357 -0.000001277772 -2680.38272425841 -0.000000084843 -2680.38272426012 -0.000000001702 -2680.38272426046 -0.000000000349 -2680.38272426044 0.000000000020 -2680.38272426033 0.000000000111 -2680.38272426 20 2.670304975736e+03 -1.332381242238e+04 4.466997130917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 461632 IEndB= 461632 NGot= 939524096 MDV= 939225411 LenX= 939225411 LenY= 939079046 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523200 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= 620000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 3.24D-14 1.00D-09 XBig12= 9.53D+02 1.04D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 3.24D-14 1.00D-09 XBig12= 2.75D+02 2.01D+00. 153 vectors produced by pass 2 Test12= 3.24D-14 1.00D-09 XBig12= 1.55D+00 1.45D-01. 153 vectors produced by pass 3 Test12= 3.24D-14 1.00D-09 XBig12= 1.74D-03 3.09D-03. 137 vectors produced by pass 4 Test12= 3.24D-14 1.00D-09 XBig12= 3.02D-07 3.13D-05. 27 vectors produced by pass 5 Test12= 3.24D-14 1.00D-09 XBig12= 4.48D-11 4.66D-07. 3 vectors produced by pass 6 Test12= 3.24D-14 1.00D-09 XBig12= 1.01D-14 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 779 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.434 -16.269 394.830 26.142 16.254 192.215 636.478 -81.094 817.040 72.976 34.762 367.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12238.400S 2018-01-16T09:04:36.000+01:00 -100.73215 -100.71266 -100.69437 -18.82889 -18.81522 -18.79636 -18.78754 -18.74039 -10.04597 -10.02228 -10.00244 -9.98724 -9.98232 -9.98083 -9.97755 -9.97214 -9.96765 -9.96631 -9.96403 -9.95993 -9.94694 -9.94424 -9.94333 -9.93970 -9.93709 -9.93689 -9.93154 -9.92843 -9.92289 -9.92223 -9.91412 -9.88048 -9.21110 -9.19163 -9.17337 -7.03707 -7.02296 -7.02271 -7.01746 -7.00356 -7.00337 -6.99915 -6.98535 -6.98511 -1.02604 -0.99137 -0.97808 -0.97141 -0.93584 -0.84987 -0.82529 -0.80731 -0.80114 -0.78073 -0.77144 -0.75924 -0.74293 -0.72292 -0.70901 -0.70251 -0.68643 -0.67267 -0.66130 -0.65258 -0.63923 -0.63297 -0.58555 -0.57533 -0.56742 -0.56342 -0.55954 -0.54311 -0.51674 -0.50706 -0.49879 -0.49398 -0.48603 -0.48275 -0.46358 -0.44994 -0.44642 -0.44313 -0.44142 -0.43282 -0.42472 -0.41985 -0.41926 -0.40840 -0.40438 -0.39984 -0.39757 -0.39531 -0.39336 -0.38824 -0.38527 -0.38079 -0.37021 -0.36686 -0.36638 -0.36154 -0.35908 -0.35390 -0.35147 -0.34991 -0.34642 -0.34102 -0.33968 -0.33367 -0.32537 -0.32247 -0.30486 -0.30268 -0.29977 -0.29793 -0.29499 -0.28114 -0.27803 -0.27507 -0.26572 -0.26125 -0.26071 -0.24926 -0.24029 -0.23080 -0.20781 -0.20060 -0.19235 -0.14552 -0.08703 -0.08046 -0.06844 -0.05504 -0.05186 -0.04479 -0.03842 -0.02501 -0.00804 -0.00342 0.03647 0.04921 0.05355 0.05705 0.06705 0.07271 0.08135 0.09588 0.09727 0.10063 0.10560 0.11246 0.11337 0.11546 0.11751 0.12237 0.12819 0.13504 0.13693 0.13815 0.14446 0.15257 0.15788 0.16238 0.16353 0.16470 0.16690 0.17126 0.18064 0.18546 0.19135 0.19413 0.19819 0.19968 0.20464 0.20634 0.21017 0.21523 0.22250 0.22501 0.23586 0.24317 0.24645 0.24828 0.25301 0.25899 0.26108 0.26597 0.26843 0.27797 0.28043 0.28096 0.28803 0.29173 0.29504 0.30213 0.30853 0.31474 0.31935 0.32376 0.32728 0.32785 0.32867 0.33529 0.33560 0.34089 0.34292 0.34744 0.34901 0.35155 0.35882 0.36356 0.36959 0.37238 0.37555 0.37894 0.38289 0.38633 0.38936 0.39731 0.39786 0.40064 0.40550 0.40938 0.41360 0.42228 0.42651 0.42825 0.43837 0.44727 0.44979 0.45463 0.46739 0.47176 0.48106 0.48396 0.49071 0.49260 0.49946 0.51418 0.51520 0.52661 0.53337 0.53812 0.54663 0.55685 0.56150 0.56581 0.57151 0.57940 0.58347 0.58492 0.58987 0.59550 0.60661 0.61410 0.61715 0.62447 0.63740 0.64163 0.64591 0.65660 0.65781 0.66255 0.67761 0.68648 0.69557 0.70363 0.70949 0.72427 0.73153 0.73823 0.75018 0.75553 0.76092 0.77970 0.78410 0.78664 0.79494 0.79946 0.81142 0.81559 0.83744 0.85187 0.85643 0.86558 0.87255 0.88499 0.89422 0.90056 0.91280 0.91923 0.92981 0.94074 0.94178 0.94503 0.97084 0.98089 0.98730 0.99731 1.00660 1.02179 1.02260 1.02410 1.03570 1.05359 1.07350 1.07795 1.08407 1.10135 1.10780 1.10850 1.11685 1.12165 1.13221 1.13778 1.14797 1.15525 1.15924 1.16634 1.17986 1.19826 1.21084 1.21816 1.24098 1.28201 1.28930 1.30128 1.30920 1.36761 1.37371 1.39742 1.40940 1.42211 1.44539 1.61519 1.67234 1.72658 1.74769 1.79666 5.84806 5.86766 5.88170 5.88371 5.88514 5.90033 5.90216 5.91884 5.92097 8.80049 8.81764 8.83050 22.23629 22.29593 22.35357 22.44906 22.49898 22.50374 22.52046 22.55722 22.56789 22.58561 22.59295 22.61794 22.63718 22.64560 22.64743 22.64923 22.66493 22.67464 22.68034 22.69734 22.71316 22.73828 22.77550 22.78942 41.48451 41.51028 41.53889 41.55212 41.56193 217.70463 217.72189 217.73377 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 Cl Cl Cl O O O O O C C 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 -0.058722 -0.068929 -0.036753 -0.424061 -0.420190 -0.515577 -0.235844 -0.312970 0.350185 0.396703 -0.733473 -0.770946 -0.069087 0.477849 0.408263 -0.436791 -0.354741 -0.136085 -0.027475 0.071186 -0.390108 -0.343948 0.192241 0.169627 -0.124172 -0.155078 -0.335911 -0.302165 0.113132 0.224740 -0.743605 -0.779665 0.246394 0.241650 0.241408 0.271779 0.293858 0.252422 0.259931 0.266722 0.308745 0.273222 0.419335 0.380403 0.403348 0.246326 0.248549 0.240240 0.251827 0.251355 0.274862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl O O O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.058722 -0.068929 -0.036753 -0.004726 -0.039788 -0.112230 -0.235844 -0.312970 0.350185 0.396703 -0.245430 -0.257760 -0.069087 0.477849 0.408263 -0.142934 -0.102319 -0.136085 -0.027475 0.071186 -0.130178 -0.077226 0.192241 0.169627 -0.124172 -0.155078 -0.027166 -0.028943 0.113132 0.224740 -0.008490 -0.001621 0.00000 -4.43880556e+00 2.42344242e-02 -6.70835654e-01 3.79434194e+02 -1.62685829e+01 3.94830172e+02 2.61421514e+01 1.62537238e+01 1.92215237e+02 -5.1424 -2.2616 -0.0017 -0.0016 -0.0013 2.8133 7.7272 12.5666 20.0250 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8147 12.5189 19.9485 29.9972 33.5133 37.4301 48.8045 83.4464 85.9370 114.8941 124.7516 126.6798 130.5602 142.7581 146.3366 153.1396 163.7438 172.7787 178.7084 190.5007 199.5859 226.5130 240.0868 253.2105 293.8567 314.0720 324.1998 331.1119 341.9801 343.4253 348.1936 357.0239 360.6157 363.2430 376.5530 390.3619 401.4371 436.0463 443.1093 459.6009 473.1048 507.0125 517.8575 529.8545 539.9794 545.6689 558.8170 560.6435 570.4740 575.3636 580.4412 595.7988 608.6766 631.0085 643.6811 681.1487 702.3419 711.8607 726.6462 743.8804 766.9828 778.1307 801.1716 833.1147 839.3544 857.7477 872.6614 875.8446 882.1003 892.2107 898.7276 913.8254 919.6737 931.6348 935.5905 939.6742 971.4128 984.2570 990.8371 1029.5760 1029.6923 1065.2311 1089.3350 1095.3994 1105.2781 1113.6720 1134.6866 1163.5765 1173.6797 1186.1247 1204.6123 1216.1594 1236.7796 1244.0823 1261.1133 1263.6696 1264.0272 1272.5459 1303.9083 1312.5285 1314.5755 1333.6259 1351.5274 1376.8492 1383.4173 1390.1579 1397.5057 1402.4276 1409.7369 1414.9125 1420.3367 1426.2885 1437.1217 1441.7403 1445.3230 1450.6741 1456.9723 1458.3252 1466.9089 1487.5203 1561.4343 1565.9232 1581.4976 1588.3770 1597.6833 1598.4754 1604.4238 1625.5508 2392.4327 2980.8902 2993.2243 2997.4552 3004.8710 3052.4990 3061.1100 3065.7553 3075.1171 3084.2111 3125.1507 3134.1551 3139.5714 3147.7605 3157.5216 3160.6656 3164.8635 3177.9100 3429.2908 10.1117 8.2293 11.2432 7.9785 8.7045 4.3516 7.4216 5.8139 5.8301 2.6395 12.1688 1.5751 8.6488 7.6816 8.9360 7.4940 6.7123 6.6510 6.2651 4.3815 1.0538 4.8253 5.3376 3.9901 3.1159 5.0783 3.2098 5.8391 5.2620 6.1851 7.8512 12.1445 12.2478 7.2956 4.2775 6.8583 5.7660 4.2389 4.2317 6.3309 4.3234 3.8013 3.8684 1.4089 3.1820 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