Gaussian 09 GINC-KIMIK2025 CBGUSER 000202896 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 402.5931999999997 0 1 AuxInfo=1/0/N:24,25,26,27,22,23,20,21,13,14,16,17,11,12,9,10,7,8,18,19,6,15,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClOOCC3C3C3C3C3C3C3C3CCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s7;s8;s7s9;s8s10;s1s2s3s6;s9;s10;s4s9;s5s10;s11s18;s12s19;s11;s12;s16;s16;s17;s17;s6;s13;s14;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22025.inp" -scrdir="/scratch/" chk=000202896.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 000202896 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 35 16 16 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 34.9688527 34.9688527 34.9688527 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 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 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 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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 16 16 16 17 17 17 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 15 15 18 53 19 54 7 8 15 28 11 13 12 14 13 16 18 14 17 19 20 22 21 23 29 30 24 25 31 26 27 32 20 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.7597 1.7692 1.7727 1.3741 1.0034 1.3741 1.0035 1.514 1.5133 1.5396 1.1437 1.4171 1.4019 1.4168 1.4018 1.3956 1.5126 1.4088 1.3955 1.5126 1.4091 1.4001 1.496 1.4001 1.4953 1.0973 1.0974 1.532 1.5334 1.1301 1.5331 1.5324 1.1301 1.3994 1.3994 1.0884 1.0883 1.0999 1.1008 1.1005 1.1016 1.1027 1.0986 1.096 1.0949 1.097 1.0964 1.0948 1.1023 1.1023 1.0948 1.0965 1.0969 1.0949 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 7 7 7 8 8 15 6 6 11 6 6 12 13 13 16 14 14 17 7 7 20 8 8 21 7 7 9 8 8 10 1 1 1 2 2 3 9 9 9 24 24 25 10 10 10 26 26 27 4 4 9 5 5 10 11 11 18 12 12 19 11 11 11 35 35 36 12 12 12 38 38 39 16 16 16 41 41 42 16 16 16 44 44 45 17 17 17 47 47 48 17 17 17 50 50 51 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 53 54 8 15 28 15 28 28 11 13 13 12 14 14 16 18 18 17 19 19 20 22 22 21 23 23 9 29 29 10 30 30 2 3 6 3 6 6 24 25 31 25 31 31 26 27 32 27 32 32 9 20 20 10 21 21 18 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 111.027 111.0292 115.7734 111.6169 106.4954 111.1126 106.5398 104.4084 120.1923 121.1345 118.6723 120.1063 121.1442 118.7494 121.768 117.1591 121.0689 121.7274 117.173 121.0991 119.8777 122.5352 117.5853 119.876 122.3704 117.7422 122.7112 119.6608 117.6199 122.6358 119.6794 117.6822 107.2607 106.833 114.9937 106.8766 110.325 110.1765 111.1389 110.659 107.997 111.6027 107.6375 107.6246 110.8806 110.9239 108.0014 111.5577 107.6265 107.6726 122.697 115.339 121.9639 122.6649 115.3317 122.0034 119.6033 121.3759 119.0208 119.5501 121.3739 119.0758 111.9494 112.6343 110.6958 106.3254 106.9225 108.0174 112.8111 110.1576 112.2437 107.0449 107.0733 107.2075 111.9073 111.4629 111.2275 107.3442 106.8404 107.8163 111.1699 111.3711 112.1315 107.8951 106.7351 107.292 112.1287 111.3586 111.169 107.2677 106.7803 107.8917 111.2417 111.476 111.8475 107.84 106.8143 107.3809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 54 54 8 8 15 15 28 28 7 7 15 15 28 28 7 7 7 8 8 8 28 28 28 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 16 16 18 18 13 13 13 18 18 18 13 13 16 16 17 17 19 19 14 14 14 19 19 19 14 14 17 17 7 7 22 22 7 7 7 20 20 20 8 8 23 23 8 8 8 21 21 21 9 9 9 25 25 25 31 31 31 9 9 9 24 24 24 31 31 31 10 10 10 27 27 27 32 32 32 10 10 10 26 26 26 32 32 32 4 4 9 9 5 5 10 10 4 4 5 5 6 6 6 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 8 8 8 8 8 8 8 8 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 19 19 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 20 20 20 20 21 21 21 21 9 20 10 21 11 13 11 13 11 13 12 14 12 14 12 14 1 2 3 1 2 3 1 2 3 20 22 20 22 9 29 9 29 21 23 21 23 10 30 10 30 7 29 7 29 24 25 31 24 25 31 4 20 4 20 8 30 8 30 26 27 32 26 27 32 5 21 5 21 18 33 18 33 35 36 37 35 36 37 19 34 19 34 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 11 33 11 33 12 34 12 34 0.8427 -179.2496 -0.2915 179.6958 -123.1261 56.5417 108.4414 -71.8907 -4.9176 174.7503 127.1669 -52.7438 -104.1531 75.9362 8.9829 -170.9278 68.4375 -53.0148 -170.7858 -62.4344 176.1133 58.3423 -176.9081 61.6396 -56.1314 178.7503 -0.7546 -0.9257 179.5694 -178.2705 0.6743 1.4023 -179.6529 -178.979 2.274 0.9338 -177.8131 178.5373 -0.8624 -1.3746 179.2257 178.2401 -0.725 -1.0449 179.99 59.6356 -64.9505 177.4865 -121.1072 114.3068 -3.2562 -179.8707 0.2276 0.839 -179.0627 -178.838 0.573 0.9035 -179.6855 61.8257 -62.7075 179.5189 -117.9057 117.5611 -0.2125 179.9853 -0.0011 -0.2715 179.7421 0.1595 -179.7986 179.6886 -0.2695 -148.7687 -29.0076 92.0404 31.7156 151.4767 -87.4753 -0.0836 -179.8893 178.7206 -1.0851 -25.2813 94.2655 -146.3541 155.9464 -84.5068 34.8736 -65.9738 173.8034 53.4449 58.078 -62.1448 177.4967 175.9576 55.7348 -64.6237 -57.2478 -177.6049 62.1486 178.4307 58.0736 -62.1729 60.5433 -59.8137 179.9397 -63.8575 175.9376 55.5939 60.3153 -59.8896 179.7667 178.2209 58.016 -62.3277 -54.1793 -174.5865 65.1758 -178.3277 61.2651 -58.9726 63.7944 -56.6129 -176.8506 -179.7125 0.2467 0.1961 -179.8448 179.6184 -0.5713 -0.3942 179.416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 324 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= 26106 NPrTT= 127905 LenC2= 22477 LenP2D= 67002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.23D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00217 0.00275 0.00310 0.00337 0.00353 0.00393 0.00427 0.00570 0.00938 0.01206 0.01373 0.01507 0.01539 0.01574 0.01706 0.01768 0.01913 0.01941 0.01997 0.02078 0.02085 0.02094 0.02117 0.02121 0.02175 0.02281 0.02305 0.02553 0.02730 0.03650 0.03887 0.03964 0.05011 0.05092 0.05346 0.05397 0.05407 0.05427 0.05471 0.05577 0.05598 0.05607 0.05621 0.05685 0.05878 0.05961 0.07078 0.07101 0.07232 0.07260 0.07753 0.08469 0.09765 0.14025 0.15116 0.15419 0.15577 0.15744 0.15852 0.15914 0.15930 0.15982 0.15992 0.16001 0.16003 0.16005 0.16011 0.16018 0.16029 0.16040 0.16046 0.16077 0.16089 0.16166 0.16237 0.16270 0.16402 0.16633 0.17203 0.18197 0.18322 0.20352 0.21805 0.22539 0.22843 0.23323 0.23797 0.24106 0.24351 0.24686 0.24947 0.25004 0.25131 0.26046 0.26210 0.27312 0.28080 0.28411 0.28941 0.28966 0.29146 0.29279 0.29586 0.29921 0.30324 0.30564 0.30661 0.31136 0.31420 0.32276 0.32302 0.32812 0.33016 0.33175 0.33382 0.33505 0.33592 0.33646 0.33688 0.33823 0.33877 0.34038 0.34070 0.34078 0.34125 0.34183 0.34229 0.34242 0.34264 0.34285 0.34520 0.34587 0.34993 0.35079 0.35376 0.36041 0.37979 0.39156 0.41843 0.42672 0.44033 0.44394 0.44994 0.45564 0.45660 0.46177 0.46829 0.47111 0.47429 0.48346 0.49704 0.50319 0.52382 0.60307 0.70780 RFO step: Lambda=-2.84861216D-08. 1 2 0.00165081 0.00000093 0.00000058 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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2.06846 2.06843 2.08339 2.09297 2.08984 2.08914 2.08586 2.08391 2.08816 2.09015 2.08961 2.08894 2.08837 2.08881 2.09015 2.08831 2.08736 2.08978 2.08991 2.08819 1.93125 1.93462 1.95842 2.00974 1.86095 1.97291 1.87328 1.76926 2.06693 2.14787 2.06760 2.13547 2.06992 2.07723 2.13860 2.04132 2.10224 2.14659 2.03432 2.10178 2.07355 2.14129 2.06824 2.06050 2.16394 2.05865 2.15348 2.07582 2.05377 2.15438 2.06142 2.06732 1.88131 1.83331 2.01944 1.85801 1.93156 1.93112 1.92451 1.98933 1.89149 1.92705 1.87963 1.84683 1.98833 1.92423 1.89130 1.92395 1.84963 1.88178 2.14750 2.02566 2.10999 2.14464 2.02365 2.11488 2.12039 2.10227 2.06052 2.12448 2.10082 2.05789 1.93254 1.95663 1.94292 1.87124 1.87929 1.87769 1.96119 1.95080 1.92402 1.87105 1.87194 1.88103 1.91696 1.93587 1.95519 1.88851 1.87421 1.89083 1.94633 1.92081 1.94451 1.88911 1.88807 1.87255 1.94056 1.92038 1.94793 1.87354 1.88789 1.89121 1.95930 1.93526 1.91643 1.89009 1.87190 1.88842 -0.07150 3.07886 0.06119 -3.07431 -1.44043 1.65764 2.55289 -0.63222 0.60578 -2.57934 2.23665 -0.86857 -1.73820 1.43976 0.19782 -2.90740 1.29296 -0.85309 -2.90831 -0.98995 -3.13600 1.09196 -2.98949 1.14764 -0.90758 3.10437 -0.02166 0.00427 -3.12176 -3.10704 0.05115 -0.00899 -3.13398 -3.12245 0.00392 -0.01738 3.10899 -3.13999 0.01399 0.03673 -3.09247 -3.08737 0.03781 0.00567 3.13085 1.71823 -0.46047 -2.51159 -1.37316 2.73132 0.68021 -3.13012 0.00229 -0.03602 3.09640 3.08141 -0.07261 -0.02611 3.10305 0.39706 -1.77654 2.45095 -2.77987 1.32972 -0.72598 -3.13810 -0.00292 0.03662 -3.11138 0.00335 -3.13984 3.13004 -0.01315 -3.12138 -1.03248 1.07182 0.03573 2.12462 -2.05425 -0.01035 3.13233 -3.13766 0.00502 -0.96800 1.13654 -3.05499 2.15838 -2.02026 0.07140 -1.12851 3.06790 0.95269 1.08538 -1.00139 -3.11660 3.09400 1.00723 -1.10799 -0.93776 -3.03450 1.17382 -3.11510 1.07133 -1.00352 1.13892 -0.95783 -3.03268 -1.16739 3.04248 0.94233 1.00635 -1.06696 3.11607 3.03805 0.96474 -1.13542 -0.94672 -3.06340 1.13386 3.12636 1.00968 -1.07625 1.11483 -1.00184 -3.08777 3.12624 -0.01379 -0.00678 3.13637 -3.12658 0.01395 0.02100 -3.12166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.006014 0.001651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.418565e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 16 16 16 17 17 17 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 15 15 18 53 19 54 7 8 15 28 11 13 12 14 13 16 18 14 17 19 20 22 21 23 29 30 24 25 31 26 27 32 20 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.8812 1.876 1.8812 1.4102 0.9894 1.4089 0.9893 1.5451 1.5432 1.56 1.1071 1.431 1.4153 1.4313 1.4172 1.413 1.5329 1.4216 1.4095 1.5329 1.4243 1.4117 1.5186 1.4142 1.5215 1.0914 1.0923 1.5579 1.5461 1.1159 1.5455 1.5586 1.1159 1.4086 1.4084 1.0946 1.0946 1.1025 1.1076 1.1059 1.1055 1.1038 1.1028 1.105 1.1061 1.1058 1.1054 1.1051 1.1053 1.1061 1.1051 1.1046 1.1059 1.1059 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 7 7 7 8 8 15 6 6 11 6 6 12 13 13 16 14 14 17 7 7 20 8 8 21 7 7 9 8 8 10 1 1 1 2 2 3 9 9 9 24 24 25 10 10 10 26 26 27 4 4 9 5 5 10 11 11 18 12 12 19 11 11 11 35 35 36 12 12 12 38 38 39 16 16 16 41 41 42 16 16 16 44 44 45 17 17 17 47 47 48 17 17 17 50 50 51 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 53 54 8 15 28 15 28 28 11 13 13 12 14 14 16 18 18 17 19 19 20 22 22 21 23 23 9 29 29 10 30 30 2 3 6 3 6 6 24 25 31 25 31 31 26 27 32 27 32 32 9 20 20 10 21 21 18 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.6529 110.8472 112.2123 115.1443 106.6214 113.0463 107.3358 101.3643 118.4243 123.0642 118.4654 122.3565 118.5964 119.0153 122.5303 116.9581 120.453 122.9879 116.5574 120.4255 118.8053 122.6854 118.5034 118.0578 123.9868 117.9501 123.3847 118.9331 117.6755 123.4383 118.1098 118.4482 107.7865 105.0411 115.7145 106.4591 110.6628 110.645 110.2682 113.98 108.3759 110.4092 107.6969 105.8131 113.9238 110.2477 108.3657 110.2299 105.9782 107.8205 123.0442 116.0594 120.8944 122.8808 115.9454 121.1728 121.4897 120.4533 118.0569 121.7248 120.3675 117.9077 110.7262 112.1059 111.3214 107.2149 107.6737 107.5847 112.3736 111.7693 110.2387 107.2006 107.256 107.7733 109.8326 110.9162 112.0251 108.204 107.3841 108.338 111.5158 110.0528 111.4103 108.2387 108.1806 107.2905 111.1849 110.0293 111.6097 107.3456 108.1701 108.3568 112.2627 110.882 109.8037 108.2928 107.249 108.1995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 53 53 54 54 8 8 15 15 28 28 7 7 15 15 28 28 7 7 7 8 8 8 28 28 28 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 16 16 18 18 13 13 13 18 18 18 13 13 16 16 17 17 19 19 14 14 14 19 19 19 14 14 17 17 7 7 22 22 7 7 7 20 20 20 8 8 23 23 8 8 8 21 21 21 9 9 9 25 25 25 31 31 31 9 9 9 24 24 24 31 31 31 10 10 10 27 27 27 32 32 32 10 10 10 26 26 26 32 32 32 4 4 9 9 5 5 10 4 4 5 5 6 6 6 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 8 8 8 8 8 8 8 8 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 18 18 19 19 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 20 20 20 20 21 21 21 9 20 10 21 11 13 11 13 11 13 12 14 12 14 12 14 1 2 3 1 2 3 1 2 3 20 22 20 22 9 29 9 29 21 23 21 23 10 30 10 30 7 29 7 29 24 25 31 24 25 31 4 20 4 20 8 30 8 30 26 27 32 26 27 32 5 21 5 21 18 33 18 33 35 36 37 35 36 37 19 34 19 34 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 11 33 11 33 12 34 12 -4.112 176.391 3.4712 -176.1699 -82.5853 94.9041 146.2074 -36.3033 34.6592 -147.8514 128.1466 -49.7805 -99.5942 82.4787 11.3296 -166.5975 74.0899 -48.8647 -166.6189 -56.7176 -179.6722 62.5736 -171.2871 65.7583 -51.9959 177.8525 -1.2512 0.2459 -178.8579 -178.0057 2.9544 -0.5173 -179.5572 -178.9179 0.2254 -0.9992 178.1441 -179.8903 0.8192 2.1121 -177.1785 -176.8974 2.1539 0.327 179.3783 98.4468 -26.3813 -143.8994 -78.6832 156.4887 38.9706 -179.3438 0.1295 -2.0584 177.4149 176.5403 -4.1714 -1.4996 177.7887 22.7457 -101.7853 140.4293 -159.2877 76.1813 -41.6041 -179.7951 -0.1723 2.1116 -178.2656 0.1915 -179.8987 179.3331 -0.7571 -178.8055 -59.1202 61.4492 2.0882 121.7735 -117.6571 -0.5976 179.4661 -179.7935 0.2702 -55.343 65.2365 -174.9248 123.8012 -115.6194 4.2194 -64.6598 175.778 54.5837 62.186 -57.3762 -178.5706 177.2681 57.7059 -63.4884 -53.7171 -173.8516 67.2685 -178.47 61.3955 -57.4843 65.2679 -54.8666 -173.7465 -66.8782 174.3308 54.0024 57.6623 -61.1287 178.5429 174.0717 55.2807 -65.0477 -54.2338 -175.5106 64.9729 179.1404 57.8636 -61.6529 63.8873 -57.3896 -176.906 179.1207 -0.7911 -0.3879 179.7003 -179.1403 0.7975 1.2119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.5931999999997 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 -0.0428 -3.6621 -0.4876 3.6947 -187.3291 -164.0932 -191.1997 0.7003 -0.2137 -10.1542 -6.4551 16.7808 -10.3257 0.7003 -0.2137 -10.1542 -5.3188 -138.5635 -136.2128 3.8117 -92.1551 -11.8095 2.3404 -39.3546 -71.1142 0.8336 -7338.7145 -5240.4839 -2508.3044 5.7685 -54.8562 -13.3845 -229.9674 -53.0219 -232.9293 -1737.6821 -1663.6957 -1299.0623 -99.5051 -7.3928 -6.2061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.5931999999997 AuxInfo=1/0/N:24,25,26,27,22,23,20,21,13,14,16,17,11,12,9,10,7,8,18,19,6,15,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClOOCC3C3C3C3C3C3C3C3CCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s7;s8;s7s9;s8s10;s1s2s3s6;s9;s10;s4s9;s5s10;s11s18;s12s19;s11;s12;s16;s16;s17;s17;s6;s13;s14;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1822508 0.1214226 0.1051060 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= 338 338 338 338 338 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 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 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 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= 26106 NPrTT= 127905 LenC2= 22199 LenP2D= 65665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.89D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 338 338 338 338 338 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2382.94503264630 -2382.69836189222 0.246670754084 -2383.28789335024 -0.589531458023 -2383.46132905245 -0.173435702209 -2383.49913234512 -0.037803292668 -2383.52623807283 -0.027105727710 -2383.52916646414 -0.002928391310 -2383.52940890085 -0.000242436707 -2383.52943238796 -0.000023487117 -2383.52981887286 -0.000386484892 -2383.52983321096 -0.000014338104 -2383.52982865893 0.000004552026 -2383.52983540038 -0.000006741446 -2383.52983557424 -0.000000173857 -2383.52983557885 -0.000000004615 -2383.52983557909 -0.000000000236 -2383.52983557911 -0.000000000026 -2383.52983557914 -0.000000000029 -2383.52983558 18 2.376117743642e+03 -1.211862278365e+04 4.107007451126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68333371e-02 -1.44079370e+00 -1.91855664e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 17 17 17 8 8 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 0.001171368 -0.042917389 0.033189206 -0.044063827 0.027092596 0.007219350 0.041215764 0.029557348 0.007943972 -0.023972279 -0.019468199 -0.005725139 0.023796805 -0.019963992 -0.004899642 -0.000087585 0.016509234 -0.010569831 0.001433907 -0.001132636 -0.001228817 -0.000995050 0.000185390 -0.002359610 -0.003440170 0.000527718 -0.001368064 0.002969815 0.000418834 -0.001213379 -0.002198498 0.003249141 -0.001319818 0.000285502 0.003099379 -0.004185265 0.003973131 -0.007374896 0.005180348 -0.004314308 -0.007846644 0.004317033 0.000238732 0.000821567 -0.026875937 -0.006065617 -0.000747516 -0.002556545 0.005853296 -0.000912023 -0.002699112 0.003678607 0.004060091 -0.000611089 -0.002775275 0.005053948 0.000222709 0.003003545 -0.001047662 0.002809622 -0.003315927 -0.001433418 0.001903074 0.001630329 0.013001565 -0.002945960 -0.000327580 0.012993181 -0.003907256 -0.005075945 -0.000475822 0.005397234 0.001294131 -0.003934331 -0.003464779 -0.001370544 -0.003565566 -0.003778902 0.004939382 -0.000943791 0.005503376 -0.000746121 -0.022656005 0.017902926 -0.010408665 0.003057572 -0.002444989 0.010188680 0.002368137 -0.003760905 0.008963716 -0.002838684 0.006422253 -0.009393889 -0.002829484 0.005693431 -0.002600316 0.001435220 -0.001738823 0.002578828 0.001243304 -0.002056613 -0.002928138 -0.000481397 -0.000648704 -0.001211428 0.002667958 -0.000696916 0.003272896 0.001457078 -0.004141646 0.002081217 0.003084193 -0.002493831 -0.000162325 0.002826798 0.001271004 0.002376072 -0.000852805 -0.003086535 0.006153975 0.001528825 0.000771612 -0.001455045 -0.007078141 0.001515137 -0.003656715 0.003233911 0.001665721 0.000190329 0.000411347 -0.005867621 -0.001654194 -0.007108016 0.002546431 -0.004550157 0.001965147 0.001991395 0.004616725 0.001696626 0.001750865 0.001346242 -0.007243807 0.002216006 -0.000010591 0.000659092 -0.005716031 0.003852152 0.003018916 0.001968097 0.001134754 -0.007269122 0.001379892 -0.006150540 0.001854360 0.000593317 -0.000198395 0.010370143 -0.004850281 0.000889223 0.010672728 -0.004161966 0.044063827 0.009491949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2383.57307396088 -2383.57308323068 -0.000009269802 -2383.57308319706 0.000000033627 -2383.57308325183 -0.000000054769 -2383.57308325383 -0.000000002004 -2383.57308325483 -0.000000001004 -2383.57308325489 -0.000000000053 -2383.57308325494 -0.000000000056 -2383.57308325 8 2.374473405915e+03 -1.194990144682e+04 4.023702685511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V -100.719209 -100.715639 -100.715410 -18.792973 -18.791216 -10.079024 -9.964868 -9.962786 -9.950021 -9.925943 -9.925623 -9.920552 -9.918158 -9.916707 -9.916407 -9.913450 -9.912747 -9.902958 -9.901562 -9.898426 -9.898191 -9.894772 -9.893974 -9.893250 -9.893185 -9.892997 -9.891313 -9.198154 -9.194579 -9.194178 -7.024425 -7.020998 -7.020628 -7.010104 -7.009742 -7.006369 -7.006207 -7.006119 -7.005667 -0.970612 -0.968612 -0.852715 -0.791507 -0.782157 -0.757683 -0.754744 -0.746758 -0.738976 -0.718654 -0.690423 -0.687806 -0.671190 -0.648461 -0.625408 -0.624662 -0.621114 -0.619195 -0.567083 -0.564680 -0.560048 -0.549576 -0.526093 -0.519239 -0.509538 -0.481249 -0.475113 -0.453489 -0.445432 -0.440448 -0.428792 -0.419058 -0.409081 -0.407171 -0.402735 -0.396408 -0.392180 -0.386926 -0.385661 -0.382679 -0.376909 -0.371578 -0.369259 -0.361977 -0.354336 -0.349502 -0.346354 -0.344688 -0.339894 -0.337073 -0.331871 -0.330810 -0.327748 -0.321362 -0.315677 -0.314058 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0.442601 0.445637 0.449371 0.452275 0.459203 0.462019 0.466552 0.472521 0.476973 0.483387 0.485245 0.493155 0.497941 0.506496 0.516759 0.522658 0.536196 0.544217 0.562293 0.562981 0.570537 0.578827 0.586548 0.594312 0.600497 0.620764 0.624753 0.634093 0.641737 0.648656 0.654975 0.657670 0.661278 0.684222 0.708720 0.725949 0.727939 0.734038 0.736309 0.746643 0.761725 0.763411 0.776593 0.784864 0.788324 0.795644 0.805957 0.820559 0.836811 0.864567 0.873784 0.898400 0.911163 0.915079 0.922367 0.936765 0.947617 0.949246 0.954300 0.973342 0.977880 0.981841 0.989832 0.999632 1.013198 1.021905 1.024421 1.045431 1.050996 1.054816 1.055502 1.066430 1.072373 1.086020 1.089314 1.105946 1.106991 1.113866 1.121173 1.124417 1.129755 1.140573 1.155276 1.165102 1.171415 1.177986 1.188721 1.193249 1.203687 1.219823 1.228467 1.255076 1.264128 1.285455 1.297970 1.323457 1.339811 1.365587 1.375766 1.394263 1.398077 1.483246 1.531809 1.550020 1.739138 1.743551 5.868806 5.872910 5.886351 5.908474 5.912815 5.916104 5.942849 5.946722 5.955410 8.665492 8.764540 8.804696 22.310983 22.379164 22.466237 22.550857 22.559590 22.570089 22.589302 22.620852 22.627616 22.638745 22.639586 22.646759 22.654847 22.673688 22.678526 22.702481 22.726359 22.732410 22.747384 22.757563 22.825205 22.845951 41.526298 41.528499 217.553098 217.651236 217.694164 137.016792 137.016814 137.016870 29.116701 29.116740 15.962308 15.955555 15.955531 15.956066 15.959229 15.959180 15.955476 15.955128 15.954088 15.954215 15.953814 15.953945 15.951702 15.952018 15.953051 15.952957 15.955203 15.957006 15.956634 15.956681 15.957074 15.954865 21.398068 21.398037 21.398261 20.478598 20.478375 20.478573 20.497171 20.497792 20.497404 20.497790 20.497585 20.498133 2.573002 2.571996 2.149738 1.581464 1.541257 3.121111 3.107669 1.516753 1.435282 1.644291 1.469922 1.504370 1.747167 1.801049 1.366605 1.368645 1.483127 1.566083 1.803401 1.560016 1.619094 1.661482 1.439371 1.426412 1.833590 1.428860 1.476939 1.323384 1.446560 1.510006 1.456264 1.512934 1.656592 1.349778 1.098647 1.114606 1.235356 1.284761 1.210488 1.097111 1.108808 1.087470 1.138777 1.326760 1.461843 1.297394 1.112413 1.141841 1.303044 1.378792 1.409404 1.406191 1.393332 1.679305 1.683780 1.702201 1.300331 1.373884 1.831757 2.006778 1.398423 1.593437 1.837897 1.662897 1.900243 1.712377 1.964115 2.260022 2.368139 2.564376 1.246506 1.244611 1.651292 1.671647 2.944256 2.420805 2.288959 1.620841 1.503923 1.807650 1.751705 1.487160 1.498296 1.063884 1.185939 1.637854 1.334955 1.410763 1.318849 1.202565 1.314727 1.125576 1.242338 1.157139 1.141946 1.277415 1.311900 1.158846 1.224372 1.095384 1.367878 1.215641 1.598030 1.382050 1.491657 1.310698 1.085692 1.357602 1.265277 1.262288 1.416329 1.203063 1.262315 1.335707 1.321741 1.378427 1.294052 1.315880 1.410169 1.650212 1.386696 1.591040 1.464011 1.361053 1.376186 1.671912 1.442025 1.460366 1.308913 1.287083 1.474681 1.582431 1.453650 1.654076 1.519453 1.639347 1.420840 1.713001 1.579484 1.647793 1.582498 1.407061 1.683875 1.584859 1.727825 1.772550 1.642934 1.883248 1.777748 1.893751 1.880099 2.102179 1.920807 2.078109 2.115484 2.146808 2.216669 2.182513 2.324541 2.237153 2.022121 1.987341 2.075368 2.012757 2.413581 2.236504 2.310604 2.392302 1.877091 1.902160 2.189253 2.066971 2.262423 1.912055 1.888996 1.907643 1.881325 2.019332 1.836341 2.033770 1.992497 2.112600 2.315243 2.482656 2.283365 2.302997 2.554216 2.651822 2.502232 2.717899 3.160842 2.292646 2.726877 2.789845 2.840749 2.806649 2.785139 2.739096 2.546519 2.509434 2.581233 2.506028 2.813666 2.493589 2.482865 2.550568 2.787838 2.591877 2.466415 2.540242 2.735346 2.603508 2.736108 2.726004 2.833527 3.010339 3.006934 2.989305 3.057139 2.942468 3.059570 3.243186 3.085871 2.805243 2.946006 3.084728 3.099251 3.092425 2.780797 2.945668 2.857261 3.009942 2.932748 2.765930 2.921041 2.847556 2.694803 2.837950 2.886343 2.654972 2.939349 2.781193 2.721697 2.748289 2.735245 2.780824 2.763086 2.951795 2.946819 2.757000 2.769418 2.845552 2.772887 2.849293 3.080013 2.738687 2.903406 3.114612 3.068206 2.934046 2.824716 2.909547 2.929472 3.006370 2.990407 3.060888 3.105009 3.033008 5.065382 5.069631 16.525824 16.527957 16.553895 16.518671 16.579949 16.568583 16.518660 16.521458 16.512086 34.803047 34.812716 34.827886 57.410386 57.409145 57.395453 57.414309 57.409188 57.408729 57.412775 57.396457 57.395815 57.399823 57.402274 57.397177 57.392462 57.390028 57.387353 57.390637 57.405589 57.398042 57.402454 57.402489 57.388318 57.393007 105.844974 105.844900 561.764131 561.869886 561.919570 2.374473405915D+03 PT56751.600S Tue Nov 7 09:34:08 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97482 1.00970 1.09213 0.89104 1.80341 1.79113 1.79400 0.22660 0.22797 0.22779 0.93931 0.77846 0.81510 0.90284 0.63372 0.75588 0.74385 1.22399 0.97475 1.01020 1.09165 0.89099 1.78890 1.79710 1.80234 0.22833 0.22748 0.22683 0.74874 0.85529 0.92411 0.58747 0.78160 0.91139 0.74385 1.22400 0.97472 1.01023 1.09154 0.88913 1.79038 1.79567 1.80232 0.22819 0.22762 0.22683 0.76762 0.83691 0.92384 0.62403 0.74996 0.91196 1.13227 0.85946 0.94711 0.88992 1.13384 1.07608 1.25811 0.36087 0.26771 0.47343 1.13227 0.85946 0.94712 0.88988 1.13182 1.06369 1.27250 0.36103 0.25444 0.48668 1.17424 0.81375 0.70402 0.71829 0.90110 0.92678 0.81774 0.13231 0.21175 0.01473 1.17428 0.81379 0.74217 0.39764 0.86850 0.90264 0.85177 -0.12121 -0.18045 0.04353 1.17428 0.81377 0.74271 0.39132 0.87201 0.90638 0.84442 -0.12499 -0.18080 0.07899 1.17426 0.81386 0.74289 0.39087 0.89648 0.89097 0.84756 -0.12169 -0.09591 0.08341 1.17426 0.81385 0.74291 0.38946 0.90134 0.89414 0.83951 -0.13162 -0.10739 0.11025 1.17437 0.81381 0.75459 0.42560 0.88830 0.88851 0.81667 -0.06627 -0.05986 0.08988 1.17437 0.81379 0.75509 0.41906 0.89696 0.89513 0.80136 -0.07249 -0.05518 0.09937 1.17430 0.81365 0.75030 0.54302 0.89864 0.91054 0.83389 0.15637 0.18611 0.23836 1.17430 0.81365 0.75089 0.53911 0.90828 0.91701 0.81642 0.14250 0.17065 0.25158 1.17464 0.81352 0.71388 0.98346 0.78688 0.79660 0.91488 0.24438 0.23018 0.21875 1.17429 0.81403 0.71866 0.61754 0.87863 0.87324 0.87542 0.11966 0.07423 0.05967 1.17429 0.81402 0.71873 0.61674 0.87899 0.87360 0.87457 0.11968 0.07671 0.05709 1.17440 0.81379 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-0.91893 -1.25784 -0.31777 0.12228 0.10900 -1.25993 0.27161 0.07680 0.23370 -0.01212 0.20696 -0.07253 0.44541 0.40697 0.75614 -0.00363 0.70039 -0.14269 0.10649 -0.62461 0.05594 -0.42661 -0.12551 -0.45601 -0.01608 -0.18516 0.10998 0.13002 0.18016 0.39618 0.27283 -0.25980 0.47086 0.66098 0.30495 -0.22853 0.16221 0.04574 0.57128 -0.17683 0.22165 0.03719 0.40420 0.08807 0.01231 0.23735 0.01328 0.19631 0.04959 0.00645 0.06897 0.38906 0.10821 0.00214 0.00651 0.00618 0.00763 0.00225 -0.00027 -0.00499 0.00305 -0.00844 0.00775 0.00808 -0.00111 0.01295 -0.00142 0.00047 0.01004 -0.02049 -0.00233 0.01275 0.01690 0.00397 0.03090 -0.04154 0.01038 0.01019 -0.01894 -0.00742 -0.01042 0.00569 -0.01418 0.00012 0.00832 0.01374 0.01532 -0.01366 -0.00038 0.00160 0.00173 -0.00023 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22397 0.97513 1.01016 1.09421 0.90916 1.80159 1.78676 1.79836 0.22733 0.22891 0.22767 0.90929 0.71567 0.86705 0.91250 0.61602 0.87862 0.74387 1.22397 0.97501 1.01063 1.09471 0.90522 1.78546 1.80065 1.80052 0.22909 0.22744 0.22736 0.69860 0.89716 0.89639 0.58299 0.89388 0.90255 0.74387 1.22397 0.97505 1.01045 1.09481 0.90533 1.79294 1.79291 1.80086 0.22829 0.22830 0.22732 0.79620 0.79587 0.90062 0.73773 0.73974 0.91444 1.13230 0.85944 0.94797 0.89901 1.13817 1.10621 1.21014 0.38184 0.30853 0.43209 1.13230 0.85944 0.94794 0.89933 1.11412 1.07039 1.27041 0.36695 0.25994 0.49371 1.17430 0.81382 0.71161 0.71042 0.89194 0.94270 0.79572 0.09536 0.24689 -0.08514 1.17433 0.81379 0.74263 0.44096 0.84121 0.87247 0.88012 -0.00717 -0.08219 -0.08574 1.17433 0.81379 0.74129 0.44199 0.85299 0.91384 0.82709 -0.09928 -0.24859 0.13361 1.17432 0.81390 0.74327 0.41883 0.86962 0.86639 0.86886 -0.01509 0.00777 -0.11615 1.17432 0.81389 0.74398 0.41356 0.89164 0.89112 0.82381 -0.15063 -0.14186 0.14049 1.17440 0.81385 0.75317 0.43246 0.85086 0.85248 0.87298 0.01418 0.03033 -0.12999 1.17442 0.81385 0.75233 0.45746 0.88296 0.89814 0.78834 -0.07997 -0.10416 0.12293 1.17432 0.81375 0.74519 0.59494 0.85915 0.86611 0.90773 0.21210 0.13209 0.24294 1.17434 0.81368 0.74813 0.60855 0.90785 0.93158 0.78592 0.16643 0.16981 0.24989 1.17505 0.81343 0.72029 1.04700 0.72157 0.71588 0.87704 0.22709 0.22222 0.17685 1.17432 0.81410 0.71857 0.61517 0.86410 0.87319 0.87735 0.07406 0.10358 0.10857 1.17432 0.81411 0.71827 0.61594 0.87211 0.85980 0.88328 0.09669 0.07390 0.11631 1.17444 0.81384 0.76812 0.38364 0.77545 0.87522 0.88163 0.09660 0.10512 0.07761 1.17445 0.81384 0.76948 0.38314 0.77206 0.95293 0.80464 0.05623 0.05998 0.16543 1.17431 0.81398 0.74583 0.56559 0.86962 0.86762 0.90358 0.20938 0.21875 0.22621 1.17431 0.81399 0.74602 0.55726 0.90486 0.90812 0.82726 0.17988 0.22419 0.24427 1.17417 0.81424 0.72021 0.75880 0.93263 0.88988 0.91365 0.25070 0.18603 0.24068 1.17417 0.81421 0.71924 0.75958 0.93227 0.86816 0.93838 0.26531 0.16345 0.24086 1.17427 0.81431 0.72523 0.68928 0.87314 0.91957 0.90418 0.16023 0.20781 0.20412 1.17425 0.81428 0.72393 0.71223 0.90075 0.90657 0.89731 0.19249 0.21023 0.19208 1.17425 0.81428 0.72383 0.71318 0.88282 0.89948 0.92293 0.16062 0.21002 0.22546 1.17427 0.81431 0.72500 0.68998 0.89586 0.91746 0.88367 0.19756 0.20720 0.16876 0.50946 0.21683 0.51631 0.22751 0.51839 0.21596 0.51722 0.30589 0.51641 0.30032 0.51267 0.23306 0.51269 0.23310 0.51240 0.24423 0.50925 0.26742 0.50830 0.23944 0.51193 0.24433 0.50652 0.24475 0.51265 0.24706 0.50881 0.26026 0.51079 0.27512 0.51140 0.26758 0.51040 0.26418 0.51100 0.26770 0.51075 0.27046 0.51075 0.27898 0.51107 0.26800 0.50987 0.25575 0.51162 0.26816 0.51080 0.27455 0.50878 0.26108 0.48442 0.16403 0.48408 0.16136 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 Cl O O 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 0.073761 0.104507 0.091334 -0.415694 -0.414524 -0.297617 0.409585 0.448924 0.368273 0.399684 0.335280 0.293711 -0.548328 -0.556180 -0.696431 -0.223009 -0.224731 0.048317 0.047835 -0.594869 -0.580165 -0.881007 -0.875617 -0.672142 -0.724123 -0.726874 -0.674060 0.273711 0.256181 0.265652 0.176888 0.183271 0.254271 0.254212 0.243365 0.223333 0.252260 0.243744 0.248735 0.240291 0.230934 0.214089 0.221016 0.225420 0.221296 0.218784 0.210279 0.220930 0.234374 0.220224 0.214651 0.230139 0.351555 0.354558 0.00000 -1.46442495e-01 -1.26605217e+00 -3.96146224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3722 -3.2180 -1.0069 3.3923 -183.5882 -164.1161 -193.8772 0.4241 -5.4011 -5.8746 -3.0610 16.4110 -13.3500 0.4241 -5.4011 -5.8746 -49.2598 -51.2818 -186.5964 1.8248 -91.7153 -32.5980 -4.0886 -19.3497 -81.0463 19.6517 -8214.9908 -4279.8275 -3422.6220 -315.8692 179.5489 -260.4288 -236.8726 254.0828 -289.1639 -1779.8862 -1993.0779 -1278.4293 -27.9793 54.9285 -159.2337 0 -2383.5730833 5.489E-9 8.412E-6 -2.2757851,12.2012021,-9.925417,0.3153092,-4.0156117,-4.3675864 C01 [X(C22H27Cl3O2)] -0.1464425 -1.2660522 -0.3961462 @ 0.000002887 -0.000004865 -0.000017882 0.000029744 -0.000000283 -0.000003488 0.000004788 0.000003979 0.000002208 0.000001784 0.000001220 0.000002099 0.000002048 -0.000005513 0.000003962 -0.000022466 0.000002824 0.000028923 0.000007866 0.000002375 -0.000018255 0.000023318 -0.000028164 -0.000000870 0.000017971 0.000007441 0.000010070 0.000014514 0.000006331 -0.000002675 -0.000001214 -0.000002535 0.000003292 0.000014382 -0.000003809 0.000005727 -0.000013121 0.000006561 0.000000038 -0.000009181 0.000021888 0.000006715 -0.000035385 0.000003597 0.000005782 -0.000010669 0.000001527 0.000008447 0.000000398 -0.000015977 0.000012655 0.000004460 0.000009327 -0.000002514 -0.000015736 -0.000017833 -0.000000714 -0.000006413 0.000004060 -0.000002425 -0.000002534 0.000004214 -0.000001303 -0.000001972 -0.000006910 0.000001327 0.000007046 0.000001892 0.000008935 0.000010014 0.000000025 -0.000007555 -0.000007488 -0.000000461 -0.000011956 0.000004089 -0.000005053 -0.000007116 -0.000010199 -0.000004177 0.000009081 0.000013968 -0.000002280 -0.000000804 -0.000001336 -0.000002302 -0.000000223 0.000003490 -0.000001774 0.000002981 -0.000009628 0.000007824 -0.000004945 0.000001214 -0.000001404 -0.000006535 0.000003860 0.000007813 0.000002434 0.000000883 -0.000002542 0.000004028 0.000006081 0.000004506 -0.000000553 0.000001341 0.000005343 0.000000792 0.000000141 0.000005310 0.000000761 0.000002496 0.000002141 -0.000000667 0.000001552 -0.000006101 0.000001683 0.000002899 -0.000003255 0.000001443 -0.000006171 0.000001759 0.000000018 -0.000003489 0.000004122 0.000000430 -0.000000529 0.000005112 -0.000003137 -0.000006385 -0.000000724 0.000000640 -0.000003496 0.000001888 -0.000000219 0.000000843 0.000005408 0.000003584 -0.000003509 -0.000001470 -0.000003990 -0.000004238 0.000001309 -0.000002765 -0.000004108 0.000004184 -0.000001901 0.000001584 -0.000003467 -0.000004397 -0.000004679 -0.000003670 0.000001736 0.000004053 -0.000007180 -0.000019508 -0.000003025 0.000004987 -0.000000479 -0.000002742 -0.000007218 -0.000002914 402.5931999999997 AuxInfo=1/0/N:24,25,26,27,22,23,20,21,13,14,16,17,11,12,9,10,7,8,18,19,6,15,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClOOCC3C3C3C3C3C3C3C3CCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s7;s8;s7s9;s8s10;s1s2s3s6;s9;s10;s4s9;s5s10;s11s18;s12s19;s11;s12;s16;s16;s17;s17;s6;s13;s14;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000202896 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H27Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 402.5931999999997 0 1 AuxInfo=1/0/N:24,25,26,27,22,23,20,21,13,14,16,17,11,12,9,10,7,8,18,19,6,15,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClOOCC3C3C3C3C3C3C3C3CCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s7;s8;s7s9;s8s10;s1s2s3s6;s9;s10;s4s9;s5s10;s11s18;s12s19;s11;s12;s16;s16;s17;s17;s6;s13;s14;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11899.inp" -scrdir="/scratch/" chk=000202896-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 000202896 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 35 16 16 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 34.9688527 34.9688527 34.9688527 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 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 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 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| 0.000218 0.000067 0.145487 0.023369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.483852e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3168.1523040259 348 792 348 113 113 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 C22H27Cl3O2 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 0 402.5931999999997 AuxInfo=1/0/N:24,25,26,27,22,23,20,21,13,14,16,17,11,12,9,10,7,8,18,19,6,15,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClOOCC3C3C3C3C3C3C3C3CCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s7;s8;s7s9;s8s10;s1s2s3s6;s9;s10;s4s9;s5s10;s11s18;s12s19;s11;s12;s16;s16;s17;s17;s6;s13;s14;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1822508 0.1214226 0.1051060 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= 26106 NPrTT= 127905 LenC2= 22199 LenP2D= 65665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.89D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 338 338 338 338 338 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2383.01351795028 -2381.37540022836 1.638117721918 -2382.76399147631 -1.388591247949 -2383.52033014113 -0.756338664813 -2383.46895599845 0.051374142677 -2383.55613744894 -0.087181450486 -2383.57157307931 -0.015435630372 -2383.57292655143 -0.001353472120 -2383.57309514881 -0.000168597380 -2383.57311804648 -0.000022897668 -2383.57307988130 0.000038165175 -2383.57308873977 -0.000008858465 -2383.57308395277 0.000004786997 -2383.57309105079 -0.000007098019 -2383.57309122399 -0.000000173205 -2383.57309122855 -0.000000004554 -2383.57309122904 -0.000000000497 -2383.57309122912 -0.000000000073 -2383.57309122907 0.000000000047 -2383.57309123 19 2.374473534562e+03 -1.194990121764e+04 4.023702287819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386722 IEndB= 386722 NGot= 939524096 MDV= 939275467 LenX= 939275467 LenY= 939153922 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= 939523204 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= 740000000 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= 2.66D-14 1.00D-09 XBig12= 5.70D+02 7.02D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 1.24D+02 2.64D+00. 162 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 5.97D-01 9.35D-02. 162 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 3.79D-04 1.73D-03. 99 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 8.59D-08 2.07D-05. 10 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 7.29D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 4.20D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 760 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.562 -11.395 271.124 12.188 -26.528 243.149 577.272 -31.249 500.384 28.492 -56.452 450.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13999.100S Tue Nov 7 10:32:41 2017 -100.71921 -100.71566 -100.71540 -18.79297 -18.79123 -10.07902 -9.96487 -9.96280 -9.95002 -9.92593 -9.92563 -9.92055 -9.91817 -9.91671 -9.91641 -9.91345 -9.91275 -9.90296 -9.90155 -9.89842 -9.89821 -9.89477 -9.89397 -9.89326 -9.89319 -9.89300 -9.89131 -9.19815 -9.19459 -9.19417 -7.02442 -7.02101 -7.02062 -7.01010 -7.00974 -7.00638 -7.00622 -7.00611 -7.00566 -0.97061 -0.96862 -0.85272 -0.79150 -0.78215 -0.75769 -0.75475 -0.74676 -0.73898 -0.71865 -0.69042 -0.68781 -0.67119 -0.64846 -0.62541 -0.62467 -0.62111 -0.61919 -0.56709 -0.56468 -0.56005 -0.54958 -0.52609 -0.51924 -0.50954 -0.48125 -0.47511 -0.45349 -0.44543 -0.44045 -0.42879 -0.41906 -0.40908 -0.40717 -0.40273 -0.39641 -0.39218 -0.38693 -0.38566 -0.38268 -0.37691 -0.37158 -0.36926 -0.36198 -0.35434 -0.34951 -0.34636 -0.34469 -0.33990 -0.33707 -0.33187 -0.33081 -0.32775 -0.32136 -0.31568 -0.31406 -0.30923 -0.30819 -0.30383 -0.30011 -0.29862 -0.29402 -0.29098 -0.28880 -0.28321 -0.27957 -0.27553 -0.26827 -0.26647 -0.26048 -0.21681 -0.21608 -0.19933 -0.18704 -0.09097 -0.05080 -0.04670 -0.03510 -0.03324 -0.02976 -0.01858 0.02368 0.02423 0.06176 0.07034 0.08510 0.08742 0.09407 0.09684 0.10623 0.10721 0.10828 0.11235 0.11419 0.11914 0.12166 0.12250 0.13544 0.13616 0.14137 0.14606 0.14872 0.15586 0.15733 0.15886 0.16309 0.16709 0.16768 0.17490 0.17748 0.17901 0.18048 0.18180 0.18825 0.19069 0.20048 0.20094 0.20570 0.20789 0.20936 0.21481 0.22493 0.22835 0.23649 0.23837 0.24518 0.25111 0.25402 0.25887 0.26490 0.27015 0.27855 0.28182 0.28938 0.29367 0.29753 0.30222 0.30944 0.31409 0.31776 0.32211 0.32332 0.32835 0.33524 0.34020 0.34384 0.35032 0.35649 0.36274 0.36377 0.36879 0.37181 0.37766 0.38492 0.38887 0.39077 0.39627 0.40045 0.40527 0.40919 0.41858 0.42467 0.43023 0.43800 0.44260 0.44565 0.44938 0.45228 0.45918 0.46199 0.46658 0.47254 0.47700 0.48338 0.48524 0.49315 0.49792 0.50647 0.51676 0.52265 0.53621 0.54424 0.56229 0.56299 0.57053 0.57881 0.58654 0.59429 0.60050 0.62077 0.62476 0.63409 0.64175 0.64867 0.65498 0.65764 0.66128 0.68422 0.70868 0.72595 0.72794 0.73402 0.73632 0.74663 0.76169 0.76341 0.77656 0.78484 0.78832 0.79562 0.80595 0.82052 0.83681 0.86455 0.87378 0.89840 0.91115 0.91508 0.92236 0.93676 0.94762 0.94924 0.95431 0.97332 0.97786 0.98183 0.98982 0.99963 1.01320 1.02191 1.02443 1.04542 1.05101 1.05482 1.05549 1.06642 1.07237 1.08603 1.08932 1.10596 1.10699 1.11385 1.12117 1.12441 1.12975 1.14058 1.15526 1.16510 1.17136 1.17799 1.18872 1.19323 1.20368 1.21983 1.22846 1.25509 1.26409 1.28543 1.29794 1.32345 1.33980 1.36558 1.37576 1.39427 1.39808 1.48323 1.53181 1.55003 1.73912 1.74356 5.86880 5.87293 5.88635 5.90847 5.91281 5.91611 5.94282 5.94672 5.95537 8.66549 8.76454 8.80469 22.31098 22.37916 22.46624 22.55085 22.55959 22.57008 22.58930 22.62085 22.62762 22.63874 22.63958 22.64676 22.65485 22.67369 22.67852 22.70248 22.72635 22.73240 22.74738 22.75756 22.82520 22.84595 41.52630 41.52849 217.55310 217.65123 217.69416 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 Cl O O 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 0.073666 0.104560 0.091235 -0.415670 -0.414505 -0.297430 0.409256 0.448841 0.368184 0.399840 0.335008 0.293768 -0.547867 -0.556221 -0.696307 -0.223186 -0.224912 0.048279 0.047763 -0.594744 -0.580040 -0.880997 -0.875607 -0.671951 -0.724006 -0.726894 -0.673894 0.273668 0.256128 0.265644 0.176933 0.183286 0.254247 0.254162 0.243372 0.223340 0.252282 0.243728 0.248732 0.240291 0.230895 0.214064 0.220979 0.225397 0.221289 0.218723 0.210267 0.220967 0.234373 0.220197 0.214617 0.230116 0.351576 0.354558 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 Cl Cl Cl O O C C C C C C C C C C C C C C C C C C C C C C 0.073666 0.104560 0.091235 -0.064094 -0.059947 -0.023762 0.409256 0.448841 0.368184 0.399840 0.335008 0.293768 -0.291739 -0.290576 -0.696307 -0.046253 -0.041626 0.048279 0.047763 -0.340498 -0.325878 -0.162003 -0.142856 -0.006012 -0.058597 -0.061287 -0.008964 0.00000 -3.06587874e-01 1.29367748e+00 -1.17811842e-01 3.28561944e+02 -1.13954126e+01 2.71123823e+02 1.21879156e+01 -2.65281349e+01 2.43148509e+02 -9.3062 -7.7077 0.0015 0.0023 0.0024 3.7777 11.8319 23.9134 31.0560 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 9.4747 23.5886 31.0398 37.7282 41.1681 50.5469 52.7383 70.8586 81.6318 90.0798 123.2306 124.2879 154.8697 160.3657 170.1384 186.5668 201.0429 203.5541 212.9636 220.1502 226.9576 232.4790 244.4884 250.8173 264.3354 269.6278 272.7371 278.0257 280.5613 284.2470 302.1824 311.0179 324.7886 328.7013 335.7542 351.5274 352.7451 404.5347 411.4081 420.8159 439.9277 461.3952 466.1869 497.5948 503.5344 520.1784 530.6688 557.6682 574.5223 598.0379 620.8313 640.0283 659.8995 690.0802 705.2772 713.2135 732.9544 739.6291 745.2701 755.6110 848.8976 859.3056 875.8115 880.0984 883.6052 887.2544 905.9360 914.0053 918.2727 924.9998 960.2442 961.5258 985.8642 1005.1484 1007.6546 1029.1894 1034.7119 1045.5909 1051.0265 1086.6275 1089.7279 1112.5545 1115.0494 1126.2626 1127.2747 1157.2181 1158.0332 1171.2194 1174.6541 1210.8724 1218.0774 1238.7672 1276.4355 1280.0669 1285.1484 1291.4013 1292.4387 1299.4605 1318.4165 1334.0847 1337.8648 1378.1876 1379.3626 1383.7352 1385.2328 1396.4076 1397.3149 1398.3579 1403.0990 1419.2976 1423.4363 1464.7234 1465.1033 1469.7551 1471.0586 1471.6489 1476.6864 1481.6400 1482.4918 1483.8696 1489.7893 1490.3083 1492.4296 1498.3357 1501.6746 1567.1679 1573.0508 1637.0557 1639.0205 2893.8193 2894.7128 2969.0325 2974.3579 2975.9265 2979.0576 2980.5613 2989.4865 3015.8587 3047.9301 3069.7246 3069.7847 3069.9696 3071.4539 3075.3175 3078.8792 3080.0310 3080.8501 3084.9880 3087.0154 3089.1940 3152.7718 3152.8760 3171.5356 3177.3236 3574.7993 3577.1552 3.6535 3.2069 3.6082 2.4124 2.0105 3.8493 5.9833 4.0558 3.3955 5.3600 3.8193 3.4633 5.9427 5.5223 7.5750 7.9747 4.5441 2.7250 1.9239 1.3710 2.0138 1.3694 1.6668 2.0668 3.0581 1.8289 1.2686 8.1292 2.6086 2.6050 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