Gaussian 09 GINC-KIMIK2027 CBGUSER 000216377 EM64L-G09RevD.01 22-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 351.67859999999973 0 1 AuxInfo=1/0/N:15,26,24,25,18,22,23,17,16,19,20,14,12,13,11,21,10,9,8,7,1,6,5,3,4,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,23.2/rA:49ClOOON2NCC3C3C3CCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s5s8;s3;s2s11;s5s7;s6s11;s7;s9;s10;s16s17;s6;s4s19;s4;s21;s21;s22;s23;s24s25;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s6;s18;s19;s19;s20;s20;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27986.inp" -scrdir="/scratch/" chk=000216377.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 000216377 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 7 9 12 11 44 20 21 10 13 14 19 38 8 13 15 9 10 16 17 12 14 27 28 29 30 31 32 33 34 35 18 36 18 37 39 20 40 41 42 43 22 23 24 45 25 46 26 47 26 48 49 1.808 1.3753 1.45 1.441 0.987 1.4615 1.3768 1.4528 1.3032 1.4928 1.4958 1.0304 1.5025 1.5528 1.5057 1.389 1.4321 1.4151 1.3823 1.5381 1.5391 1.1163 1.1072 1.107 1.0842 1.1158 1.1134 1.0976 1.1036 1.0998 1.389 1.0941 1.4123 1.0874 1.0921 1.5306 1.1159 1.1135 1.1045 1.103 1.3996 1.4112 1.4006 1.0833 1.3904 1.0865 1.3953 1.0901 1.4039 1.0901 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 20 10 14 14 19 1 1 1 8 8 13 7 7 9 2 2 8 5 5 8 3 3 3 12 12 14 2 2 2 11 11 28 5 5 7 6 6 6 11 11 31 7 7 7 33 33 34 9 9 18 10 10 18 16 16 17 6 6 6 20 20 40 4 4 4 19 19 42 4 4 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 44 21 13 19 38 38 8 13 15 13 15 15 9 10 10 8 16 16 8 17 17 12 14 27 14 27 27 11 28 29 28 29 29 7 30 30 11 31 32 31 32 32 33 34 35 34 35 35 18 36 36 18 37 37 17 39 39 20 40 41 40 41 41 19 42 43 42 43 43 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 119.2414 109.6619 118.3191 107.884 111.5485 109.5817 108.7011 109.3388 106.645 108.7985 100.3495 116.2346 114.8577 132.9754 107.9845 119.0317 114.6805 125.6676 119.6496 110.0629 127.8467 122.0854 103.9877 110.8866 106.556 113.3823 109.9619 111.5966 112.694 100.1766 110.3945 112.0696 110.9174 110.1404 113.715 125.1955 121.0873 107.7985 109.4805 114.482 109.1812 110.4345 105.3722 112.478 110.5072 111.4018 107.4225 107.9509 106.8285 119.8104 119.7109 120.4476 117.3962 121.2976 121.3033 121.9833 119.326 118.6897 109.2127 113.2801 108.4738 109.2546 109.6186 106.936 102.9246 109.1126 108.4335 113.1188 112.1422 110.7039 125.3752 112.6435 121.9813 118.158 121.9279 119.9141 118.4435 119.5815 121.9748 120.871 119.2191 119.9099 120.5934 119.7127 119.6939 119.9528 120.2179 119.8292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 44 44 44 21 21 21 20 20 13 13 10 10 19 19 19 38 38 38 14 14 14 38 38 38 1 1 13 13 15 15 1 1 8 8 15 15 1 1 1 8 8 8 13 13 13 7 7 10 10 7 7 9 9 2 2 8 8 5 5 8 8 3 3 3 14 14 14 27 27 27 3 3 3 12 12 12 27 27 27 9 9 36 36 10 10 37 37 6 6 6 40 40 40 41 41 41 4 4 23 23 4 4 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 12 12 12 11 11 11 20 20 20 21 21 10 10 13 13 14 14 14 14 14 14 19 19 19 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 16 11 28 29 12 14 27 19 42 43 22 23 8 17 7 30 11 31 32 11 31 32 20 40 41 20 40 41 9 10 9 10 9 10 5 30 5 30 5 30 33 34 35 33 34 35 33 34 35 2 16 2 16 5 17 5 17 18 36 18 36 18 37 18 37 2 28 29 2 28 29 2 28 29 6 31 32 6 31 32 6 31 32 17 39 17 39 16 39 16 39 4 42 43 4 42 43 4 42 43 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 171.829 -8.7294 -75.5306 165.2051 49.1038 -164.851 -42.6552 78.9751 -177.6982 -57.3093 63.3479 -0.0347 -179.9762 -0.6874 178.501 0.6119 -178.8451 -165.0549 -46.3964 71.6401 74.5236 -166.8179 -48.7814 -175.7533 -53.7407 64.8204 -54.8166 67.196 -174.2429 -67.1481 111.7533 -179.0292 -0.1279 56.4719 -124.6267 -114.2621 65.2198 -0.3113 179.1705 125.1285 -55.3897 -54.6915 65.3558 -176.0514 -178.591 -58.5436 60.0492 64.7265 -175.2261 -56.6333 -3.7376 176.7844 177.4576 -2.0204 0.4838 -178.7599 179.5644 0.3208 -177.0973 4.9237 2.3189 -175.6601 -178.0302 1.3606 1.0701 -179.5391 106.8248 -141.0767 -17.5227 -13.7053 98.3931 -138.0529 -139.4151 -27.3166 96.2374 73.4183 -45.4315 -160.8437 -170.0398 71.1104 -44.3018 -45.2071 -164.0569 80.5309 -0.9026 179.4623 177.0614 -2.5738 -0.7757 178.8617 179.8336 -0.5291 85.8715 -31.7249 -157.7925 -38.5353 -156.1317 77.8007 -155.4132 86.9904 -39.0772 -179.9891 0.0379 -0.0527 179.9743 179.9762 0.1226 0.0324 -179.8212 0.0241 -179.9871 179.9976 -0.0136 0.017 -179.9635 179.8669 -0.1136 0.0236 179.9865 -179.965 -0.0021 -0.0447 179.9922 179.9358 -0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 294 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 49 49 49 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= 21321 NPrTT= 107567 LenC2= 16696 LenP2D= 50258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.28D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00365 0.00386 0.00493 0.00581 0.00688 0.00746 0.00797 0.00871 0.01328 0.01499 0.01684 0.01786 0.01832 0.02008 0.02015 0.02047 0.02076 0.02078 0.02084 0.02090 0.02094 0.02104 0.02118 0.02126 0.02137 0.02154 0.02170 0.02200 0.02579 0.02776 0.04073 0.04356 0.04545 0.04824 0.05331 0.05483 0.05608 0.05758 0.05806 0.05876 0.05951 0.06009 0.06059 0.06384 0.07251 0.07453 0.08803 0.08926 0.10867 0.11323 0.11878 0.12044 0.12673 0.13172 0.13393 0.14357 0.14626 0.15084 0.15923 0.15986 0.15996 0.15998 0.16000 0.16001 0.16008 0.16012 0.16022 0.16042 0.16101 0.18472 0.18598 0.21619 0.21802 0.21953 0.22001 0.22027 0.22175 0.22366 0.22907 0.23405 0.23590 0.24344 0.24560 0.24935 0.25092 0.25903 0.26751 0.27073 0.28286 0.29599 0.29981 0.31361 0.31613 0.31874 0.31944 0.31993 0.32187 0.32311 0.32627 0.32834 0.33030 0.33167 0.33284 0.33366 0.33696 0.33896 0.34143 0.34555 0.34623 0.34798 0.34852 0.35123 0.35199 0.35223 0.35470 0.35664 0.35902 0.36575 0.36800 0.37412 0.39188 0.41137 0.41694 0.41788 0.42539 0.42847 0.44434 0.44691 0.45205 0.45611 0.45913 0.46562 0.47178 0.47630 0.49132 0.49616 0.51322 0.57460 0.63102 0.74673 RFO step: Lambda=-2.82611280D-08. 1 2 0.00090265 0.00000035 0.00000015 0.00000004 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 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 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 3.73406 2.64505 2.79273 2.74388 1.95234 2.79096 2.66019 2.75135 2.48884 2.81129 2.80626 1.94312 2.84289 2.90035 2.88763 2.65997 2.68997 2.69388 2.64763 2.90780 2.99078 2.10656 2.08786 2.08979 2.06650 2.08522 2.08984 2.08406 2.08035 2.09121 2.66880 2.06385 2.68555 2.06582 2.07037 2.88302 2.10054 2.08865 2.09498 2.09406 2.67738 2.67776 2.67377 2.06718 2.66221 2.06848 2.66780 2.07091 2.67782 2.07060 2.06902 2.11781 1.76556 2.05938 1.85412 2.02565 1.98426 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2.02560 1.98425 1.92156 1.90908 1.81711 1.85493 1.75750 2.07250 2.03592 2.30947 1.87417 2.09954 2.02572 2.18927 2.06819 1.94103 2.20992 2.13224 1.92765 1.89424 1.90856 1.96398 1.85502 1.91377 1.98339 1.80665 1.93079 1.91764 1.91881 1.90251 1.99787 2.13769 2.14762 1.89145 1.89545 1.95946 1.90232 1.92569 1.88860 1.93497 1.92066 1.90530 1.91059 1.89844 1.89325 2.09452 2.09241 2.09331 2.04109 2.11088 2.13117 2.13026 2.06784 2.08496 1.92213 1.95705 1.89934 1.90282 1.90577 1.87564 1.85225 1.91427 1.92060 1.93437 1.92842 1.91320 2.16680 2.01426 2.10212 2.07959 2.11715 2.08644 2.08857 2.07423 2.12037 2.10993 2.07886 2.09440 2.10361 2.08377 2.09581 2.08255 2.10027 2.10036 -3.10239 0.04173 -1.51483 2.68910 0.65340 -2.37023 -0.20959 1.87749 -3.13439 -1.04398 1.06205 -0.00553 3.13921 -0.00746 3.13726 0.01203 -3.12577 -2.25736 -0.19313 1.89447 1.77059 -2.44836 -0.36077 3.07323 -1.08781 0.98475 -0.92476 1.19739 -3.01325 -1.22549 1.91274 -3.13207 0.00616 0.90615 -2.23880 -1.98940 1.14838 -0.01172 3.12605 2.25670 -0.88871 -1.00647 1.10974 -3.09751 3.11814 -1.04883 1.02711 1.00966 3.12587 -1.08137 -0.02346 3.11579 3.12184 -0.02209 0.00006 3.13869 3.13878 -0.00577 -3.11256 0.11151 0.03162 -3.02750 -3.12174 0.00999 0.02330 -3.12817 1.34912 -2.91938 -0.82558 -0.77071 1.24397 -2.94541 -2.86564 -0.85095 1.24285 0.28469 -1.77517 2.43655 2.42344 0.36358 -1.70788 -1.79913 2.42420 0.35273 -0.01405 -3.13858 3.04503 -0.07950 -0.01335 3.11102 3.13824 -0.02058 1.08308 -0.99417 -3.11848 -1.07102 3.13491 1.01060 -3.11552 1.09041 -1.03390 -3.13951 0.00337 -0.00122 -3.14152 3.14009 0.00162 0.00152 -3.13695 0.00009 -3.14081 3.14041 -0.00049 -0.00068 -3.14145 3.13771 -0.00306 0.00074 -3.14113 -3.14155 -0.00023 -0.00044 3.14143 3.14033 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.003925 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.014836e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 7 9 12 11 44 20 21 10 13 14 19 38 8 13 15 9 10 16 17 12 14 27 28 29 30 31 32 33 34 35 18 36 18 37 39 20 40 41 42 43 22 23 24 45 25 46 26 47 26 48 49 1.976 1.3997 1.4778 1.452 1.0331 1.4769 1.4077 1.456 1.317 1.4877 1.485 1.0283 1.5044 1.5348 1.5281 1.4076 1.4235 1.4255 1.4011 1.5387 1.5827 1.1147 1.1048 1.1059 1.0935 1.1034 1.1059 1.1028 1.1009 1.1066 1.4123 1.0921 1.4211 1.0932 1.0956 1.5256 1.1116 1.1053 1.1086 1.1081 1.4168 1.417 1.4149 1.0939 1.4088 1.0946 1.4117 1.0959 1.417 1.0957 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 20 10 14 14 19 1 1 1 8 8 13 7 7 9 2 2 8 5 5 8 3 3 3 12 12 14 2 2 2 11 11 28 5 5 7 6 6 6 11 11 31 7 7 7 33 33 34 9 9 18 10 10 18 16 16 17 6 6 6 20 20 40 4 4 4 19 19 42 4 4 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 44 21 13 19 38 38 8 13 15 13 15 15 9 10 10 8 16 16 8 17 17 12 14 27 14 27 27 11 28 29 28 29 29 7 30 30 11 31 32 31 32 32 33 34 35 34 35 35 18 36 36 18 37 37 17 39 39 20 40 41 40 41 41 19 42 43 42 43 43 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 121.3414 101.1593 117.994 106.2335 116.0613 113.6899 110.0963 109.3899 104.1139 106.2838 100.6963 118.743 116.6411 132.3245 107.3818 120.2935 116.0677 125.4322 118.4999 111.2136 126.6169 122.1692 110.4425 108.539 109.3516 112.5272 106.2881 109.6454 113.6359 103.5118 110.6257 109.8776 109.9393 109.0076 114.4704 122.481 123.0482 108.3737 108.6036 112.2653 108.9982 110.3313 108.2085 110.8635 110.0457 109.1656 109.468 108.7742 108.4762 120.0067 119.8841 119.9403 116.9459 120.9431 122.1085 122.0544 118.4784 119.46 110.1252 112.1322 108.8252 109.0233 109.1975 107.4643 106.1227 109.6792 110.0426 110.8294 110.4951 109.6188 124.147 115.4098 120.4429 119.1527 121.3009 119.5464 119.6651 118.8453 121.4893 120.8887 119.1105 120.0008 120.529 119.3907 120.0804 119.3216 120.3369 120.3415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 9 44 44 44 21 21 21 20 20 13 13 10 10 19 19 19 38 38 38 14 14 14 38 38 38 1 1 13 13 15 15 1 1 8 8 15 15 1 1 1 8 8 8 13 13 13 7 7 10 10 7 7 9 9 2 2 8 8 5 5 8 8 3 3 3 14 14 14 27 27 27 3 3 3 12 12 12 27 27 27 9 9 36 36 10 10 37 37 6 6 6 40 40 40 41 41 41 4 4 23 23 4 4 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 12 12 12 11 11 11 20 20 20 21 21 10 10 13 13 14 14 14 14 14 14 19 19 19 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 16 11 28 29 12 14 27 19 42 43 22 23 8 17 7 30 11 31 32 11 31 32 20 40 41 20 40 41 9 10 9 10 9 10 5 30 5 30 5 30 33 34 35 33 34 35 33 34 35 2 16 2 16 5 17 5 17 18 36 18 36 18 37 18 37 2 28 29 2 28 29 2 28 29 6 31 32 6 31 32 6 31 32 17 39 17 39 16 39 16 39 4 42 43 4 42 43 4 42 43 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 -177.708 2.4409 -86.8391 154.0255 37.3876 -135.8303 -12.0335 107.5447 -179.6065 -59.8387 60.8284 -0.2867 179.8911 -0.4277 179.7511 0.6829 -179.0884 -129.2984 -11.021 108.5882 101.4842 -140.2384 -20.6292 176.0854 -62.3271 56.4204 -52.9804 68.6071 -172.6454 -70.2202 109.586 -179.4625 0.3437 51.9248 -128.269 -113.9823 65.7875 -0.6617 179.1082 129.2995 -50.9307 -57.6446 63.6027 -177.453 178.6662 -60.0865 58.8578 57.8711 179.1184 -61.9373 -1.3514 178.5106 178.8628 -1.2752 0.0104 179.8409 179.8445 -0.3251 -178.3349 6.3907 1.8172 -173.4572 -178.8604 0.5744 1.3365 -179.2287 77.3161 -167.2527 -47.2809 -44.147 71.2842 -168.744 -164.1723 -48.7412 71.2307 16.3058 -101.7206 139.5937 138.8471 20.8207 -97.865 -103.0884 138.8852 20.1995 -0.8028 -179.8261 174.4689 -4.5544 -0.7704 178.2436 179.8018 -1.1841 62.0375 -56.9768 -178.6938 -61.3822 179.6035 57.8865 -178.5237 62.4619 -59.255 -179.8821 0.1919 -0.0683 -179.9943 179.9156 0.0944 0.0862 -179.735 0.0041 -179.9555 179.9313 -0.0282 -0.0397 -179.9913 179.7767 -0.175 0.0417 -179.9726 -179.9991 -0.0134 -0.0237 179.9905 179.9276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.67859999999973 AuxInfo=1/0/N:15,26,24,25,18,22,23,17,16,19,20,14,12,13,11,21,10,9,8,7,1,6,5,3,4,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,23.2/rA:49ClOOON2NCC3C3C3CCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s5s8;s3;s2s11;s5s7;s6s11;s7;s9;s10;s16s17;s6;s4s19;s4;s21;s21;s22;s23;s24s25;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s6;s18;s19;s19;s20;s20;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.428997 0.000000 5.775310 3.287794 0.000000 6.214912 6.871493 6.005141 0.000000 3.585503 4.683043 6.849046 8.980860 0.000000 4.832381 4.212165 3.006060 3.042345 7.083249 0.000000 1.807993 2.992256 5.831668 7.726073 2.395253 5.807380 0.000000 2.706538 2.327282 4.745864 7.635541 2.364093 5.295613 1.502462 0.000000 3.447779 1.375333 3.473981 7.270422 3.665434 4.579952 2.651790 1.389007 0.000000 3.599543 3.649992 5.529531 8.418745 1.452808 6.168099 2.374215 1.432072 2.431218 0.000000 4.836907 2.487786 1.441008 5.385574 6.563622 2.449857 5.103744 4.323653 3.158376 5.397030 0.000000 4.630786 1.450024 2.348101 6.680805 6.027656 3.841358 4.431023 3.667449 2.437718 4.865295 1.538060 0.000000 2.699706 4.407889 6.982753 8.622125 1.303182 6.905462 1.552811 2.346676 3.730161 2.229742 6.429514 5.837109 0.000000 3.795569 2.729139 2.454958 4.283369 5.914258 1.492763 4.492379 3.929317 3.157859 4.943649 1.539116 2.571666 5.702931 0.000000 2.700067 3.192623 6.419211 8.516808 3.536857 6.582810 1.505682 2.554310 3.323145 3.547289 5.534155 4.553288 2.577590 5.198175 0.000000 4.672144 2.482704 3.072848 7.695827 4.224081 4.840645 3.887542 2.424193 1.415133 2.784474 3.379041 2.916872 4.665480 3.627138 4.647092 0.000000 4.790483 4.211573 5.331733 8.824119 2.546684 6.404460 3.698415 2.462621 2.840729 1.382280 5.563825 5.145904 3.568196 5.291879 4.793981 2.449831 0.000000 5.207733 3.720827 4.181872 8.456455 3.782889 5.768205 4.269086 2.793195 2.426137 2.387814 4.657076 4.303512 4.585952 4.687645 5.221239 1.388971 1.412251 0.000000 4.708744 5.065927 4.224476 2.340822 6.944576 1.495812 5.935603 5.576187 5.185935 6.241566 3.786311 5.034397 6.782565 2.471038 6.921849 5.478460 6.527872 6.143250 0.000000 6.121076 6.500960 5.217965 1.461478 8.403552 2.467217 7.441165 7.104118 6.674516 7.726102 4.907617 6.295620 8.250627 3.809287 8.401904 6.868289 7.936488 7.501245 1.530635 0.000000 7.524381 8.181266 7.126695 1.376835 10.333208 4.267987 9.076560 9.011269 8.623624 9.788920 6.561716 7.897230 9.961291 5.583092 9.828987 9.014122 10.170128 9.775077 3.653075 2.437357 0.000000 8.633936 9.125943 7.650943 2.466926 11.191114 5.001501 10.117940 9.914377 9.465456 10.585872 7.319512 8.753677 10.943447 6.432541 10.960712 9.679999 10.818183 10.356228 4.363251 2.884063 1.399590 0.000000 7.847516 8.691911 7.994307 2.320173 10.945022 5.124587 9.487524 9.610605 9.282897 10.494669 7.231166 8.441323 10.419852 6.280759 10.083324 9.838124 11.018889 10.681001 4.634933 3.678703 1.411188 2.458145 0.000000 9.887782 10.423436 8.929892 3.704561 12.542795 6.326265 11.421428 11.271596 10.821456 11.966483 8.579616 10.006696 12.254178 7.752990 12.214230 11.055004 12.217051 11.751177 5.745501 4.281976 2.402220 1.400603 2.808220 0.000000 9.210794 10.042936 9.214586 3.604777 12.318138 6.415782 10.866389 11.000569 10.656028 11.878340 8.498189 9.730902 11.787021 7.621759 11.436419 11.183522 12.384034 12.025987 5.944669 4.839797 2.406998 2.814916 1.390374 2.423601 0.000000 10.149715 10.840062 9.639642 4.148200 13.062500 6.936376 11.764356 11.767271 11.363442 12.559952 9.108457 10.450911 12.642966 8.276605 12.435739 11.743332 12.939249 12.520544 6.416631 5.087618 2.777226 2.431837 2.427162 1.395251 1.403944 0.000000 5.580720 3.341573 2.059009 5.238248 7.610992 2.609407 5.997144 5.350485 4.206867 6.483172 1.116346 2.187285 7.387836 2.209057 6.278368 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10.239333 7.246694 8.661728 10.820584 6.296377 10.907177 9.198372 10.353735 9.823600 4.776001 3.743765 1.417009 2.459616 0.000000 9.248796 9.815844 7.786191 3.761845 10.850190 6.333898 10.549359 10.025125 9.674131 10.229193 8.551174 9.839023 10.998073 7.815409 11.711783 9.499076 10.114340 9.729787 5.799046 4.313288 2.441793 1.414898 2.824064 0.000000 9.851822 10.179812 8.072060 3.690189 12.067503 6.308730 11.300013 10.881168 10.368609 11.374274 8.539275 9.971840 12.008103 7.665920 12.234471 10.349540 11.405091 10.879201 6.089016 4.914503 2.443071 2.832127 1.408783 2.441380 0.000000 10.159503 10.619847 8.479856 4.234794 12.031777 6.903722 11.542669 11.058470 10.625169 11.378933 9.132457 10.513573 12.097932 8.345930 12.610955 10.493719 11.305912 10.845708 6.528541 5.153025 2.829944 2.458825 2.453737 1.411736 1.417043 0.000000 6.219498 3.426067 2.103247 5.751228 7.940999 3.107090 6.350274 5.610659 4.339403 6.731865 1.114743 2.138351 7.742308 2.221198 6.495671 4.480477 6.861751 5.827506 4.474779 5.497721 6.907398 7.760580 7.463500 8.984467 8.727188 9.426065 0.000000 5.193366 2.041499 3.398843 7.139507 6.734884 4.307256 4.858901 4.386744 3.311138 5.687382 2.178188 1.104848 6.339238 2.931913 4.570954 3.992036 6.132584 5.381010 5.211840 6.562081 8.454940 9.239301 9.173097 10.580435 10.518689 11.169817 2.391215 0.000000 5.689569 2.135037 2.623681 7.283075 6.339501 4.514929 5.024950 4.045162 2.696379 5.052968 2.179740 1.105867 6.303817 3.544075 5.101614 2.725511 5.101301 4.075270 5.435621 6.541784 8.471573 9.041898 9.317022 10.337012 10.572610 11.046010 2.544817 1.799863 0.000000 3.146346 5.352783 7.790090 9.072317 2.115965 7.635560 2.319920 3.397798 4.779028 3.275059 7.603969 6.830275 1.093546 7.255600 3.009881 5.764203 4.585239 5.670029 6.874106 7.773667 10.170847 10.263613 11.393148 11.568082 12.569986 12.659003 8.636186 7.159526 7.283057 0.000000 3.384646 2.378171 3.056834 4.648949 6.015255 2.116164 4.143648 3.940511 3.295463 5.186584 2.204409 2.597020 5.514506 1.103448 4.479413 4.189252 5.828727 5.371147 2.518952 4.010701 6.037593 6.836211 6.861005 8.225846 8.242234 8.855109 3.034480 2.878925 3.644006 6.229026 0.000000 5.075536 3.688213 3.323030 4.554783 7.784960 2.164000 5.880033 5.631754 4.771218 6.880037 2.223519 3.167681 7.289141 1.105894 6.014233 5.427577 7.384052 6.710494 3.201007 4.471679 5.882859 6.943054 6.370862 8.231299 7.754399 8.595749 2.370126 3.143036 4.134706 7.983108 1.789756 0.000000 2.948305 4.202947 7.184647 8.973195 4.081814 6.998131 2.179817 3.537212 4.395621 4.395523 6.487865 5.503490 2.871819 6.125734 1.102838 5.747822 5.739334 6.286444 6.630031 7.933585 10.280839 10.748679 11.296996 12.143494 12.623418 13.020515 7.318789 5.403925 6.118127 2.864778 5.065193 6.552458 0.000000 2.995308 2.613675 5.689010 8.130162 4.447140 5.789084 2.167982 2.891312 3.184473 4.147391 4.865961 3.776097 3.537731 4.716892 1.100875 4.569959 5.288453 5.429354 5.762575 7.173584 9.488496 10.063473 10.446626 11.477938 11.808309 12.287905 5.624232 3.612549 4.413474 4.026000 3.761418 5.134168 1.799290 0.000000 3.825121 3.637250 6.706873 9.439395 3.650378 7.168063 2.160998 2.871166 3.592459 3.638596 6.134912 4.879643 2.877434 6.222085 1.106620 4.762612 4.787044 5.235662 7.039353 8.317697 10.736799 11.137226 11.808656 12.535932 13.127209 13.470177 6.938188 4.873919 5.195277 3.301226 5.293841 6.776685 1.796224 1.791282 0.000000 5.551876 2.790288 2.374387 6.844445 5.338954 4.517890 4.823877 3.425063 2.185491 3.894962 3.064873 2.699244 5.719790 4.196050 5.494453 1.092143 3.459523 2.174142 5.097077 5.832933 7.853746 8.089172 8.913361 9.330714 10.044869 10.241702 3.798582 3.750731 2.207496 6.800771 4.232343 5.144545 6.552042 5.185106 5.576316 0.000000 5.714279 5.368239 6.235514 8.830858 2.841015 7.353276 4.530797 3.463292 3.972720 2.175574 6.905727 6.332490 4.072542 7.361551 5.717868 3.475451 1.093184 2.205942 7.012089 7.404048 9.640155 9.353122 10.993254 10.496974 11.968075 11.751442 7.888672 7.216047 6.124977 4.956834 6.864413 8.425087 6.506203 6.244677 5.562873 4.369997 0.000000 5.672799 4.857598 3.139081 2.431496 8.108727 1.028256 6.719110 6.234258 5.423011 7.165469 3.076393 4.480506 7.867959 2.121252 7.329478 5.682555 7.408916 6.696522 2.076508 2.627484 3.653373 4.694151 4.236476 5.939926 5.584859 6.323471 3.379058 4.939017 5.219068 8.606698 2.927371 2.347742 7.899196 6.679231 8.127560 5.331521 8.308192 0.000000 6.378043 4.664438 4.510029 8.054440 4.714728 6.303171 5.374684 3.899060 3.440738 3.403655 5.439069 5.057045 5.619609 6.312934 6.371332 2.161106 2.179778 1.095590 6.442874 6.816212 8.844516 8.686705 10.077416 9.808074 11.046814 10.933136 6.237096 6.069253 4.563461 6.677250 6.172121 7.360406 7.374152 6.478256 6.264695 2.480979 2.541244 7.146743 0.000000 3.847333 4.757953 4.497671 2.640123 6.831637 2.164387 5.424725 5.413470 5.172847 6.290269 4.275098 5.120242 6.373614 2.847483 6.155261 5.856635 6.900794 6.672421 1.111558 2.160697 3.978625 4.792199 4.857976 6.154268 6.201995 6.763379 4.994494 5.518614 6.056186 6.887300 2.661161 3.225311 6.458946 5.738914 7.134573 5.978701 7.742580 2.522255 7.378516 0.000000 3.159149 3.704666 3.523970 3.368954 5.376550 2.118043 4.302815 3.955076 3.721629 4.678581 3.666481 4.288195 5.162646 2.749560 5.315656 4.255853 5.158285 4.935286 1.105264 2.158261 4.592684 5.018190 5.755187 6.430701 7.013472 7.311225 4.641485 4.968540 5.051737 5.861276 2.400391 3.634348 5.832348 5.053378 6.160340 4.502333 5.987615 2.974652 5.640941 1.787340 0.000000 5.603943 5.649828 3.925427 2.124394 7.147472 2.711420 6.606592 5.939626 5.480931 6.319399 4.699579 5.791120 7.263170 4.104012 7.730719 5.396973 6.301271 5.825534 2.181603 1.108614 2.763324 2.851160 4.081253 4.202606 5.109560 5.168362 5.408295 6.618837 6.299795 8.005007 4.381008 4.868403 8.315625 7.465470 8.477638 5.308049 6.917613 2.927142 6.114518 3.092534 2.525155 0.000000 5.037584 6.186685 5.254874 2.128618 7.041640 3.434233 6.452581 6.173073 6.070193 6.550518 5.692561 6.624546 6.961173 4.681604 7.590314 6.327343 6.835277 6.701551 2.177001 1.108129 2.775760 2.865471 4.092725 4.217481 5.123075 5.183361 6.480484 7.315662 7.319752 7.492287 4.642142 5.316748 7.952275 7.434123 8.472845 6.484482 7.410849 3.662881 7.180163 2.490352 2.498829 1.811611 0.000000 5.369815 3.586027 1.033134 3.951499 6.806069 1.729420 5.767637 4.836161 3.777899 5.609007 1.938123 3.161674 6.853526 2.224550 6.513668 3.618513 5.555909 4.613370 2.739129 3.330947 4.999953 5.542016 5.907770 6.808037 7.103526 7.505206 2.619564 4.032967 3.547170 7.782893 2.869603 3.123524 7.331727 5.969226 7.077063 3.119700 6.451133 2.314246 4.945784 3.697906 2.831804 2.950581 4.294391 0.000000 7.273139 7.937711 6.217399 2.784847 8.679604 4.866118 8.468269 7.923904 7.668257 8.073093 7.023817 8.145396 8.862197 6.317625 9.698065 7.530564 7.994032 7.701851 4.107040 2.589870 2.194167 1.093904 3.457821 2.173718 3.925931 3.443355 7.654781 8.954368 8.642852 9.461376 6.562154 6.937527 10.159072 9.546039 10.487257 7.497157 8.388259 4.790381 7.866920 4.629492 4.511065 2.355886 2.369279 5.246927 0.000000 8.536496 8.684492 6.808342 2.568241 11.156522 4.771007 10.016130 9.701385 9.114459 10.426548 6.966031 8.396769 10.923626 5.945923 10.754529 9.290238 10.625694 10.053159 4.761124 4.042376 2.168556 3.441635 1.094591 3.918443 2.189461 3.454216 7.073417 8.790928 9.107469 11.487346 6.562362 5.839264 11.120187 10.205424 11.674183 8.967323 11.347760 3.917378 10.368158 4.702893 5.825126 4.513617 4.521026 5.874818 4.351815 0.000000 9.713534 10.367136 8.364219 4.657940 11.002245 7.095553 10.935477 10.369706 10.089203 10.427134 9.237743 10.462110 11.252661 8.580412 12.181533 9.828560 10.225939 9.906416 6.485638 4.963330 3.431805 2.170614 3.919931 1.095879 3.437152 2.177402 9.728819 11.266222 10.900683 11.812542 8.936987 9.084380 12.622328 12.028571 12.968030 9.706232 10.498302 6.801398 9.914752 6.903078 6.983699 4.722303 4.736884 7.417627 2.487479 5.014259 0.000000 10.717568 10.974994 8.834432 4.555083 13.066345 7.056197 12.198215 11.807082 11.251185 12.360458 9.218992 10.684489 12.961584 8.337572 13.064712 11.254856 12.411168 11.846026 6.943124 5.875045 3.433590 3.927830 2.168034 3.436689 1.095716 2.182900 9.303474 11.163641 11.296731 13.512987 8.964443 8.304511 13.434887 12.585588 13.971425 10.902532 13.002609 6.243592 12.013110 6.979021 7.920109 6.110866 6.123688 7.896393 5.021646 2.518359 4.346579 0.000000 11.214158 11.690165 9.486749 5.329389 13.004814 7.983094 12.592972 12.093591 11.666169 12.365195 10.177239 11.568418 13.106522 9.424937 13.683712 11.486877 12.245828 11.788348 7.617847 6.225530 3.924819 3.450231 3.445565 2.180171 2.185003 1.094876 10.443253 12.234077 12.072555 13.657273 9.947032 9.663391 14.090001 13.374353 14.537491 11.220548 12.643479 7.388470 11.823815 7.849496 8.382701 6.195698 6.211048 8.528918 4.344660 4.362109 2.512697 2.519314 0.000000 0.3114550 0.0795942 0.0762566 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= 293 294 297 297 297 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 107567 LenC2= 17078 LenP2D= 51367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.92D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 299 299 299 299 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1569.16719210288 -1569.25479279060 -0.087600687718 -1569.48834634335 -0.233553552752 -1569.47430922688 0.014037116473 -1569.55579372359 -0.081484496714 -1569.56198116242 -0.006187438828 -1569.56230034151 -0.000319179089 -1569.56239369508 -0.000093353572 -1569.56239993260 -0.000006237518 -1569.56236665455 0.000033278048 -1569.56237077433 -0.000004119779 -1569.56236973459 0.000001039744 -1569.56237110509 -0.000001370498 -1569.56237112388 -0.000000018798 -1569.56237112488 -0.000000000993 -1569.56237112507 -0.000000000188 -1569.56237112513 -0.000000000070 -1569.56237113 17 1.563832488385e+03 -8.469613477821e+03 2.941453934163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. 7.73206743e-01 -7.85746809e-01 7.43653759e-04 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 17 8 8 8 7 7 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 0.042534292 0.016466585 -0.004462169 0.001005093 0.000114957 -0.009396381 -0.005124545 -0.007403373 0.023205601 -0.010437473 -0.002620769 -0.003640844 -0.010021409 0.006836390 0.012287441 -0.010059359 0.012096520 -0.000105534 -0.030381205 -0.003027044 0.008707674 -0.017271773 0.012441187 0.013289995 -0.004204899 0.004305147 -0.001265389 0.009375353 0.004440822 -0.024261559 -0.002652827 -0.004530481 -0.005158488 0.005500755 -0.007114226 -0.017480561 0.008685824 -0.015965892 -0.003981469 0.003517241 -0.002229851 -0.003632931 -0.002661416 -0.013108846 -0.015230565 0.007599635 -0.014031639 -0.003191364 -0.006437164 0.001129123 0.011519465 -0.008712633 0.004196778 0.012303870 -0.004216319 -0.006988596 0.013842208 -0.005395667 0.007518286 -0.008247759 0.000047042 0.000885949 -0.012544741 -0.001445167 -0.000309353 0.003304145 0.001528972 -0.000113426 0.002026866 0.005716972 -0.000613621 0.009255927 0.007205577 0.001161326 -0.009720869 0.010547846 0.000416570 -0.000775420 -0.000449962 0.005900212 -0.005840232 0.002987188 -0.004937862 0.005703756 0.004218987 -0.001564258 -0.000277698 -0.002824423 0.006779249 -0.001811143 0.006259692 -0.004715992 -0.001414023 0.002923678 -0.000043922 0.000559424 0.000440907 0.005023516 -0.001649362 0.000892163 0.000829249 0.001637814 -0.004291610 0.000310440 0.001987297 -0.000506419 0.001617942 0.000435739 -0.002494509 0.002686850 0.002006344 0.002284470 -0.001816801 -0.000540038 0.000052559 -0.001573962 0.002001234 0.002287462 -0.001107230 0.001807367 0.001570506 -0.003334878 -0.002818294 -0.004814163 -0.001355190 0.003629304 -0.000879902 0.001516349 0.004336632 0.005707496 0.001817541 0.000775681 -0.003882091 -0.000540793 0.005855144 -0.003668480 0.000210430 -0.003186750 0.002144901 -0.000249987 0.003388902 0.001951351 0.000417425 -0.003491625 0.005847452 0.000179150 0.000257373 0.042534292 0.007988206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1569.58936920236 -1569.58938635953 -0.000017157173 -1569.58938590781 0.000000451717 -1569.58938655540 -0.000000647583 -1569.58938657385 -0.000000018450 -1569.58938657714 -0.000000003297 -1569.58938657743 -0.000000000288 -1569.58938657743 0.000000000006 -1569.58938657751 -0.000000000088 -1569.58938658 9 1.562817708516e+03 -8.485281939315e+03 2.950020786859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.684287 -18.799866 -18.797756 -18.732033 -14.012122 -14.011078 -9.985950 -9.977525 -9.968625 -9.962943 -9.959931 -9.952671 -9.948787 -9.937451 -9.937102 -9.932543 -9.916416 -9.914982 -9.911603 -9.910754 -9.909999 -9.907865 -9.906942 -9.906657 -9.905007 -9.903926 -9.162537 -6.987945 -6.975054 -6.974924 -0.974673 -0.972518 -0.913328 -0.888258 -0.837287 -0.776409 -0.776099 -0.765034 -0.715258 -0.704980 -0.689424 -0.680474 -0.672500 -0.667486 -0.658280 -0.621662 -0.604400 -0.579684 -0.567077 -0.550374 -0.544691 -0.532988 -0.531646 -0.499912 -0.489902 -0.462156 -0.461813 -0.453159 -0.444805 -0.443006 -0.436201 -0.430489 -0.425412 -0.418896 -0.414403 -0.409137 -0.404892 -0.396218 -0.386911 -0.379590 -0.375495 -0.373425 -0.367610 -0.361512 -0.352436 -0.344531 -0.340658 -0.337114 -0.332812 -0.331010 -0.328607 -0.323505 -0.321298 -0.315673 -0.312751 -0.287896 -0.283751 -0.280441 -0.278405 -0.264751 -0.259288 -0.254335 -0.230123 -0.221390 -0.215501 -0.213001 -0.208117 -0.198255 -0.192236 -0.106855 -0.043963 -0.041491 -0.029290 -0.014637 0.003863 0.031429 0.039368 0.061298 0.077175 0.083235 0.090791 0.097145 0.098891 0.099939 0.104921 0.111630 0.113265 0.117012 0.118641 0.124060 0.130985 0.134425 0.135300 0.138058 0.140242 0.144312 0.149051 0.151606 0.154936 0.155628 0.157064 0.166206 0.173230 0.175857 0.178605 0.181529 0.185644 0.188448 0.193482 0.202280 0.211019 0.215387 0.219355 0.221919 0.231837 0.232546 0.245965 0.247302 0.257315 0.260144 0.266076 0.270085 0.272984 0.274308 0.282946 0.288292 0.296459 0.300635 0.304239 0.315461 0.316489 0.322362 0.326718 0.330378 0.333048 0.336512 0.348244 0.351476 0.353034 0.358026 0.362029 0.363388 0.366672 0.370143 0.371784 0.377557 0.382104 0.382659 0.386203 0.393059 0.395584 0.399042 0.406684 0.410996 0.414352 0.417914 0.421156 0.426578 0.431468 0.435002 0.436808 0.447623 0.456306 0.459838 0.466809 0.474286 0.482906 0.484385 0.487331 0.499102 0.503059 0.527548 0.538449 0.542310 0.552701 0.558353 0.590562 0.595980 0.603458 0.610929 0.614615 0.617221 0.627544 0.634944 0.644271 0.654194 0.673763 0.680396 0.683369 0.702509 0.707908 0.711855 0.715111 0.732966 0.748408 0.752194 0.761538 0.803641 0.823247 0.839085 0.850684 0.859382 0.866624 0.878446 0.881897 0.898483 0.904824 0.911971 0.918548 0.922242 0.934212 0.937378 0.955608 0.962336 0.971564 0.976067 0.991735 0.992803 1.009119 1.014815 1.031820 1.043863 1.053324 1.066374 1.090345 1.100232 1.101571 1.109998 1.114285 1.122915 1.133497 1.137250 1.161100 1.172137 1.181142 1.187650 1.196859 1.212102 1.237694 1.265134 1.277268 1.284817 1.287758 1.294821 1.310659 1.353304 1.390350 1.462503 1.483940 1.489308 1.535014 1.755814 1.803866 1.825374 5.924505 5.936993 5.976530 8.720084 22.272575 22.293970 22.461109 22.496727 22.506960 22.525975 22.543675 22.550495 22.577198 22.586760 22.600946 22.613760 22.627291 22.637779 22.645941 22.666045 22.668562 22.720285 22.766568 22.798414 31.486624 31.526147 41.551340 41.561379 41.567675 217.595981 137.017133 29.115984 29.116244 29.117887 22.046767 22.049288 15.958931 15.955423 15.957290 15.958157 15.958038 15.959898 15.954072 15.953162 15.957499 15.958272 15.951311 15.956050 15.956063 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74384 1.22401 0.97445 1.01176 1.08026 0.93959 1.78667 1.79965 1.80050 0.22952 0.22828 0.22813 0.70735 0.87560 0.88757 0.69108 0.94377 0.94906 1.13229 0.85940 0.93853 0.91204 1.24196 1.07888 1.11761 0.43278 0.26116 0.31445 1.13234 0.85947 0.94095 0.92248 1.19748 1.24073 1.00245 0.41727 0.45701 0.30673 1.13231 0.85938 0.94082 0.91213 0.96453 1.28229 1.18593 0.16385 0.45437 0.40283 1.15993 0.83013 0.90198 0.77702 0.86405 0.96318 1.03998 0.27265 0.16616 0.05412 1.15931 0.83111 0.82092 0.77632 0.97064 0.95161 1.13297 0.19221 0.19300 0.40277 1.17462 0.81369 0.72680 0.78116 0.70420 0.86988 0.90704 0.12989 0.06710 0.03424 1.17424 0.81386 0.74309 0.40417 0.85655 0.89247 0.89065 0.18360 -0.04182 -0.15346 1.17445 0.81374 0.77468 0.35036 0.80958 0.90085 0.82060 0.14181 -0.01199 0.00658 1.17442 0.81382 0.76625 0.41043 0.80703 0.82597 0.94002 0.20962 0.09136 -0.06747 1.17446 0.81410 0.74191 0.54367 0.87476 0.92364 0.74152 0.06315 0.14462 0.02447 1.17444 0.81408 0.74858 0.62777 0.89157 0.71976 0.97029 0.09373 0.09195 0.21970 1.17452 0.81401 0.77877 0.48926 0.75756 0.91118 0.87240 0.17607 0.17597 0.11025 1.17432 0.81427 0.72921 0.64396 0.85642 0.91370 0.86406 0.14289 0.12712 0.15122 1.17423 0.81431 0.72641 0.69293 0.91334 0.93787 0.86581 0.18811 0.20183 0.14776 1.17433 0.81405 0.75221 0.53362 0.82459 0.92010 0.88531 0.20579 0.21264 0.01602 1.17435 0.81410 0.75073 0.54965 0.80449 0.89126 0.92839 0.20733 0.07989 0.14013 1.17443 0.81411 0.75539 0.54870 0.78086 0.88699 0.92946 0.18101 0.03711 0.10753 1.17431 0.81417 0.73148 0.64337 0.93856 0.78325 0.91586 0.16871 0.05167 0.15865 1.17441 0.81410 0.74587 0.62747 0.72252 0.94854 0.91660 0.02528 0.18791 0.13519 1.17448 0.81406 0.77855 0.28791 0.81902 0.83434 0.87340 -0.09712 0.14510 -0.00652 1.17432 0.81419 0.74802 0.52044 0.93690 0.82081 0.87940 0.10689 0.25073 0.09401 1.17435 0.81414 0.75010 0.54344 0.89913 0.81402 0.91379 0.04201 0.23777 0.19060 1.17443 0.81412 0.75508 0.53506 0.90697 0.78695 0.90553 -0.03525 0.21934 0.16048 1.17443 0.81417 0.75761 0.51342 0.92813 0.78379 0.88755 0.10429 0.20603 0.02725 1.17439 0.81420 0.75283 0.52729 0.92523 0.79822 0.88793 0.11079 0.20073 0.06363 0.51668 0.28793 0.51411 0.26579 0.51217 0.25620 0.51195 0.21835 0.51053 0.22389 0.51583 0.25865 0.50852 0.25780 0.50536 0.22670 0.50494 0.26869 0.50711 0.19754 0.51186 0.23085 0.49671 0.19738 0.51522 0.25474 0.51157 0.26554 0.50980 0.24672 0.51152 0.26731 0.51259 0.27157 0.44776 0.17408 0.51669 0.23384 0.51228 0.24229 0.51594 0.25892 0.51591 0.25625 0.51561 0.25532 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 Cl O O O N N 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 -0.101102 -0.289092 -0.476907 -0.298442 -0.029212 -0.430864 -0.208622 0.236643 0.219345 0.028539 -0.046300 -0.351866 -0.259973 -0.417159 -0.662596 -0.338662 -0.340316 -0.215585 -0.380028 -0.297895 0.376784 -0.345710 -0.379337 -0.222702 -0.196679 -0.255228 0.195392 0.220100 0.231633 0.269704 0.265577 0.225515 0.233677 0.267935 0.226373 0.295346 0.257281 0.305909 0.230039 0.222895 0.243473 0.221172 0.215843 0.378154 0.249467 0.245437 0.225139 0.227840 0.229067 0.00000 5.10086394e-01 -7.08259612e-01 -8.18253383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2965 -1.8002 -2.0798 3.0409 -155.7869 -164.1352 -148.3639 6.1073 8.7586 7.5134 0.3085 -8.0399 7.7314 6.1073 8.7586 7.5134 30.7154 -57.6028 34.0009 -36.6122 -41.2735 -22.8908 -23.8711 -22.1079 -30.4427 49.5541 -14026.6355 -2540.0051 -2172.2213 -52.7796 -542.0674 17.7094 -94.2149 -943.3621 -66.2514 -3049.9411 -2633.8799 -763.6729 -22.1949 -244.2160 77.6135 0 -1569.5893866 3.722E-9 9.419E-6 0.2293278,-5.9774325,5.7481047,4.5406538,6.5117948,5.5859967 C01 [X(C20H23Cl1N2O3)] 0.5100864 -0.7082596 -0.8182534 @ 0.000025052 -0.000001452 -0.000005569 -0.000017761 -0.000011841 -0.000004626 0.000016191 0.000004128 -0.000028271 -0.000005621 0.000012786 -0.000006698 -0.000007069 -0.000005125 -0.000006419 -0.000000781 -0.000013027 0.000017022 -0.000066707 -0.000013948 -0.000006617 0.000011602 -0.000002501 -0.000001437 0.000008356 0.000003678 0.000004457 0.000001209 0.000002597 0.000012386 0.000023423 0.000000858 0.000023211 -0.000015636 0.000024095 0.000001256 0.000023745 0.000006608 0.000004898 -0.000000301 -0.000002141 0.000001728 0.000018802 0.000002389 0.000012440 -0.000003559 0.000002315 0.000009561 0.000000489 0.000000923 -0.000007721 0.000003291 -0.000004262 -0.000004610 -0.000002497 0.000007427 0.000005510 0.000007212 -0.000007527 -0.000007350 -0.000002522 -0.000004332 0.000005963 -0.000001392 0.000005072 -0.000002784 -0.000000680 0.000002179 0.000006536 0.000003064 -0.000001757 -0.000007202 -0.000000874 0.000001200 -0.000006102 -0.000001809 0.000001904 -0.000000206 -0.000009457 -0.000006555 0.000005711 0.000009617 -0.000004536 0.000000887 -0.000002359 -0.000002747 -0.000000082 -0.000004113 -0.000004546 0.000000959 -0.000003189 -0.000003664 -0.000004522 -0.000001501 0.000001415 -0.000002330 -0.000006416 -0.000003403 0.000000987 -0.000000563 -0.000002886 -0.000001248 -0.000000178 -0.000004041 -0.000000187 -0.000000920 0.000003201 0.000003019 0.000003443 -0.000001015 0.000001975 0.000005428 -0.000005158 -0.000000934 -0.000001977 0.000001234 0.000000505 0.000001430 -0.000004271 -0.000002333 0.000006614 0.000004105 0.000005105 0.000003131 0.000001441 0.000001699 -0.000005900 0.000001733 -0.000003018 -0.000010669 0.000008825 -0.000011029 0.000004193 0.000002806 0.000001870 0.000000309 0.000001247 -0.000000480 0.000000059 0.000002438 -0.000002362 -0.000000959 0.000001257 -0.000001235 -0.000001249 0.000002872 -0.000002313 351.67859999999973 AuxInfo=1/0/N:15,26,24,25,18,22,23,17,16,19,20,14,12,13,11,21,10,9,8,7,1,6,5,3,4,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,23.2/rA:49ClOOON2NCC3C3C3CCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s5s8;s3;s2s11;s5s7;s6s11;s7;s9;s10;s16s17;s6;s4s19;s4;s21;s21;s22;s23;s24s25;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s6;s18;s19;s19;s20;s20;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000216377 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.67859999999973 0 1 AuxInfo=1/0/N:15,26,24,25,18,22,23,17,16,19,20,14,12,13,11,21,10,9,8,7,1,6,5,3,4,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,23.2/rA:49ClOOON2NCC3C3C3CCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s5s8;s3;s2s11;s5s7;s6s11;s7;s9;s10;s16s17;s6;s4s19;s4;s21;s21;s22;s23;s24s25;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s6;s18;s19;s19;s20;s20;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26095.inp" -scrdir="/scratch/" chk=000216377-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 000216377 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000063 0.070493 0.024686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.767164e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2402.8541118824 314 728 314 99 99 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.67859999999973 AuxInfo=1/0/N:15,26,24,25,18,22,23,17,16,19,20,14,12,13,11,21,10,9,8,7,1,6,5,3,4,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,23.2/rA:49ClOOON2NCC3C3C3CCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s5s8;s3;s2s11;s5s7;s6s11;s7;s9;s10;s16s17;s6;s4s19;s4;s21;s21;s22;s23;s24s25;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s6;s18;s19;s19;s20;s20;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.582250 0.000000 5.595074 3.136274 0.000000 6.255557 6.583683 4.973210 0.000000 3.679877 4.748824 6.722875 8.623671 0.000000 4.775993 3.933244 2.544410 2.844008 7.095193 0.000000 1.975979 3.039214 5.661608 7.649141 2.401000 5.722396 0.000000 2.853333 2.381605 4.610813 7.279194 2.376114 5.207529 1.504394 0.000000 3.592374 1.399698 3.363243 6.808450 3.700822 4.429083 2.663867 1.407598 0.000000 3.701726 3.700424 5.423478 7.911666 1.455951 6.145876 2.359859 1.423469 2.455406 0.000000 5.212898 2.524911 1.451998 5.287696 6.876279 2.490438 5.345549 4.576293 3.346432 5.685848 0.000000 4.884448 1.477848 2.456973 6.569622 6.135065 3.743102 4.515752 3.761408 2.508992 4.961228 1.538740 0.000000 2.781935 4.445221 6.806554 8.465309 1.317038 6.867488 1.534798 2.340064 3.740019 2.219570 6.697503 5.914205 0.000000 4.436116 2.936687 2.464629 4.240585 6.864050 1.487672 5.135559 4.721556 3.834624 5.897566 1.582654 2.595871 6.486348 0.000000 2.816515 3.238235 6.276596 8.549299 3.608970 6.387242 1.528069 2.609429 3.363816 3.604765 5.644857 4.570517 2.606501 5.485030 0.000000 4.811141 2.510946 3.071798 7.001951 4.251159 4.758059 3.899643 2.434832 1.425539 2.806079 3.584687 2.996958 4.675444 4.425067 4.700135 0.000000 4.909290 4.275811 5.298953 8.125703 2.552687 6.432305 3.705603 2.472437 2.879618 1.401066 5.869654 5.256739 3.575235 6.335300 4.871786 2.478804 0.000000 5.340407 3.774600 4.207401 7.664880 3.797258 5.774094 4.280878 2.803767 2.457705 2.405647 4.926091 4.406532 4.594892 5.661388 5.292870 1.412268 1.421133 0.000000 3.999828 4.336165 3.606838 2.400047 6.478271 1.485008 5.284596 4.972856 4.579663 5.759559 3.679359 4.621483 6.217365 2.521817 6.157748 5.046219 6.181008 5.824569 0.000000 5.140118 5.639580 4.333359 1.476913 7.208706 2.468162 6.423524 5.997452 5.649014 6.517727 4.787124 5.865910 7.132788 3.840850 7.466922 5.836118 6.729240 6.376973 1.525627 0.000000 7.487027 7.884125 6.020388 1.407714 9.637822 4.151286 8.877496 8.452280 8.000573 8.946604 6.508187 7.837562 9.578633 5.585482 9.860426 8.048772 9.038385 8.577174 3.727865 2.472787 0.000000 7.870846 8.429282 6.543715 2.495608 9.575606 4.995624 9.167437 8.662296 8.314081 8.935186 7.256174 8.502349 9.673731 6.474193 10.307627 8.217462 8.895984 8.518445 4.393005 2.899220 1.416808 0.000000 8.580882 8.858447 6.887937 2.387765 10.949284 4.967802 10.032910 9.651561 9.123084 10.239333 7.246694 8.661728 10.820584 6.296377 10.907177 9.198372 10.353735 9.823600 4.776002 3.743765 1.417009 2.459616 0.000000 9.248797 9.815844 7.786191 3.761846 10.850190 6.333898 10.549359 10.025125 9.674131 10.229192 8.551174 9.839023 10.998073 7.815409 11.711783 9.499076 10.114341 9.729787 5.799047 4.313289 2.441794 1.414899 2.824065 0.000000 9.851822 10.179812 8.072060 3.690189 12.067504 6.308730 11.300013 10.881168 10.368609 11.374274 8.539275 9.971840 12.008102 7.665920 12.234471 10.349540 11.405091 10.879201 6.089016 4.914504 2.443072 2.832127 1.408783 2.441380 0.000000 10.159504 10.619847 8.479856 4.234794 12.031777 6.903722 11.542668 11.058470 10.625169 11.378932 9.132457 10.513573 12.097932 8.345930 12.610954 10.493719 11.305912 10.845708 6.528541 5.153025 2.829944 2.458825 2.453737 1.411736 1.417043 0.000000 6.219499 3.426067 2.103247 5.751229 7.940999 3.107091 6.350274 5.610660 4.339403 6.731865 1.114743 2.138351 7.742309 2.221199 6.495671 4.480477 6.861751 5.827506 4.474780 5.497722 6.907399 7.760580 7.463501 8.984468 8.727189 9.426066 0.000000 5.193365 2.041498 3.398843 7.139507 6.734883 4.307256 4.858901 4.386744 3.311137 5.687382 2.178189 1.104848 6.339237 2.931913 4.570954 3.992035 6.132583 5.381010 5.211840 6.562081 8.454941 9.239300 9.173097 10.580436 10.518689 11.169817 2.391215 0.000000 5.689569 2.135037 2.623681 7.283075 6.339501 4.514929 5.024950 4.045162 2.696379 5.052968 2.179741 1.105867 6.303817 3.544075 5.101614 2.725512 5.101301 4.075270 5.435621 6.541784 8.471573 9.041897 9.317022 10.337012 10.572611 11.046010 2.544816 1.799862 0.000000 3.146345 5.352783 7.790090 9.072315 2.115965 7.635560 2.319920 3.397798 4.779027 3.275058 7.603969 6.830275 1.093545 7.255600 3.009881 5.764203 4.585239 5.670028 6.874105 7.773666 10.170847 10.263612 11.393148 11.568082 12.569985 12.659003 8.636186 7.159526 7.283057 0.000000 3.384646 2.378172 3.056834 4.648949 6.015255 2.116164 4.143648 3.940511 3.295463 5.186584 2.204409 2.597020 5.514506 1.103449 4.479413 4.189253 5.828727 5.371148 2.518952 4.010701 6.037593 6.836211 6.861005 8.225846 8.242234 8.855109 3.034480 2.878925 3.644006 6.229026 0.000000 5.075536 3.688213 3.323030 4.554783 7.784960 2.164000 5.880033 5.631754 4.771217 6.880037 2.223518 3.167681 7.289141 1.105894 6.014233 5.427577 7.384052 6.710493 3.201007 4.471679 5.882860 6.943053 6.370863 8.231299 7.754400 8.595749 2.370126 3.143036 4.134706 7.983108 1.789756 0.000000 2.948304 4.202947 7.184646 8.973193 4.081814 6.998131 2.179817 3.537212 4.395621 4.395522 6.487865 5.503489 2.871819 6.125734 1.102838 5.747822 5.739333 6.286444 6.630031 7.933584 10.280838 10.748679 11.296995 12.143494 12.623418 13.020514 7.318789 5.403924 6.118127 2.864778 5.065192 6.552458 0.000000 2.995308 2.613674 5.689009 8.130161 4.447140 5.789084 2.167982 2.891312 3.184472 4.147391 4.865961 3.776096 3.537731 4.716892 1.100876 4.569960 5.288453 5.429354 5.762574 7.173584 9.488496 10.063472 10.446625 11.477938 11.808309 12.287905 5.624231 3.612548 4.413474 4.026000 3.761418 5.134167 1.799290 0.000000 3.825120 3.637250 6.706873 9.439394 3.650377 7.168063 2.160998 2.871166 3.592459 3.638596 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4.480506 7.867958 2.121252 7.329477 5.682555 7.408916 6.696521 2.076508 2.627484 3.653373 4.694151 4.236476 5.939926 5.584859 6.323471 3.379058 4.939017 5.219067 8.606697 2.927371 2.347742 7.899195 6.679230 8.127560 5.331521 8.308192 0.000000 6.378042 4.664437 4.510029 8.054440 4.714727 6.303171 5.374684 3.899059 3.440738 3.403655 5.439069 5.057044 5.619609 6.312934 6.371331 2.161106 2.179778 1.095590 6.442874 6.816211 8.844515 8.686704 10.077416 9.808074 11.046814 10.933135 6.237095 6.069252 4.563461 6.677249 6.172121 7.360405 7.374151 6.478256 6.264695 2.480979 2.541245 7.146742 0.000000 3.847333 4.757952 4.497670 2.640122 6.831637 2.164387 5.424725 5.413469 5.172846 6.290268 4.275098 5.120242 6.373614 2.847483 6.155261 5.856635 6.900794 6.672421 1.111558 2.160697 3.978625 4.792199 4.857976 6.154269 6.201995 6.763379 4.994494 5.518613 6.056186 6.887300 2.661161 3.225311 6.458945 5.738913 7.134573 5.978700 7.742579 2.522254 7.378515 0.000000 3.159149 3.704666 3.523970 3.368954 5.376550 2.118044 4.302814 3.955075 3.721628 4.678581 3.666481 4.288195 5.162645 2.749561 5.315656 4.255852 5.158285 4.935286 1.105264 2.158261 4.592684 5.018189 5.755188 6.430702 7.013473 7.311225 4.641486 4.968540 5.051736 5.861275 2.400391 3.634349 5.832348 5.053378 6.160340 4.502333 5.987614 2.974652 5.640941 1.787340 0.000000 5.603943 5.649828 3.925427 2.124393 7.147472 2.711420 6.606592 5.939626 5.480931 6.319398 4.699579 5.791120 7.263170 4.104012 7.730719 5.396973 6.301271 5.825534 2.181603 1.108614 2.763324 2.851159 4.081253 4.202606 5.109560 5.168362 5.408296 6.618837 6.299796 8.005006 4.381008 4.868403 8.315624 7.465470 8.477638 5.308049 6.917613 2.927142 6.114518 3.092534 2.525155 0.000000 5.037585 6.186686 5.254875 2.128618 7.041640 3.434234 6.452581 6.173073 6.070193 6.550518 5.692561 6.624546 6.961172 4.681604 7.590313 6.327343 6.835277 6.701551 2.177001 1.108129 2.775759 2.865471 4.092725 4.217481 5.123075 5.183361 6.480485 7.315662 7.319752 7.492287 4.642142 5.316749 7.952274 7.434123 8.472845 6.484483 7.410849 3.662881 7.180163 2.490352 2.498829 1.811611 0.000000 5.369815 3.586027 1.033134 3.951499 6.806069 1.729420 5.767637 4.836161 3.777899 5.609006 1.938122 3.161674 6.853526 2.224550 6.513667 3.618513 5.555909 4.613369 2.739130 3.330948 4.999954 5.542016 5.907771 6.808038 7.103527 7.505206 2.619565 4.032967 3.547170 7.782893 2.869603 3.123524 7.331726 5.969226 7.077063 3.119700 6.451133 2.314247 4.945783 3.697906 2.831804 2.950582 4.294392 0.000000 7.273139 7.937711 6.217399 2.784847 8.679605 4.866118 8.468268 7.923903 7.668257 8.073093 7.023816 8.145396 8.862196 6.317625 9.698064 7.530564 7.994032 7.701851 4.107040 2.589870 2.194166 1.093903 3.457821 2.173718 3.925930 3.443355 7.654782 8.954368 8.642852 9.461376 6.562154 6.937526 10.159071 9.546038 10.487257 7.497157 8.388258 4.790381 7.866920 4.629492 4.511065 2.355886 2.369279 5.246927 0.000000 8.536496 8.684493 6.808342 2.568242 11.156522 4.771006 10.016129 9.701384 9.114458 10.426547 6.966030 8.396769 10.923625 5.945923 10.754529 9.290238 10.625694 10.053159 4.761125 4.042376 2.168557 3.441635 1.094591 3.918443 2.189461 3.454216 7.073417 8.790929 9.107469 11.487345 6.562362 5.839264 11.120186 10.205424 11.674182 8.967323 11.347759 3.917379 10.368158 4.702893 5.825127 4.513617 4.521025 5.874818 4.351814 0.000000 9.713534 10.367137 8.364219 4.657940 11.002246 7.095553 10.935477 10.369705 10.089203 10.427134 9.237742 10.462110 11.252660 8.580412 12.181532 9.828560 10.225939 9.906416 6.485638 4.963330 3.431804 2.170614 3.919931 1.095879 3.437152 2.177402 9.728820 11.266222 10.900683 11.812542 8.936987 9.084380 12.622328 12.028570 12.968030 9.706231 10.498302 6.801398 9.914752 6.903079 6.983699 4.722304 4.736884 7.417627 2.487479 5.014259 0.000000 10.717568 10.974994 8.834433 4.555083 13.066345 7.056197 12.198215 11.807081 11.251185 12.360458 9.218991 10.684488 12.961584 8.337572 13.064711 11.254856 12.411168 11.846026 6.943125 5.875045 3.433590 3.927830 2.168034 3.436689 1.095716 2.182900 9.303474 11.163642 11.296731 13.512986 8.964443 8.304511 13.434887 12.585587 13.971425 10.902532 13.002609 6.243592 12.013109 6.979021 7.920109 6.110866 6.123688 7.896393 5.021646 2.518359 4.346578 0.000000 11.214159 11.690165 9.486749 5.329389 13.004815 7.983094 12.592972 12.093590 11.666169 12.365195 10.177238 11.568418 13.106522 9.424937 13.683712 11.486877 12.245829 11.788348 7.617847 6.225531 3.924819 3.450232 3.445565 2.180171 2.185003 1.094875 10.443254 12.234077 12.072555 13.657273 9.947032 9.663391 14.090001 13.374352 14.537490 11.220548 12.643480 7.388470 11.823815 7.849496 8.382702 6.195698 6.211048 8.528918 4.344660 4.362108 2.512697 2.519313 0.000000 C20H23ClN2O3 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 0 351.67859999999973 AuxInfo=1/0/N:15,26,24,25,18,22,23,17,16,19,20,14,12,13,11,21,10,9,8,7,1,6,5,3,4,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,23.2/rA:49ClOOON2NCC3C3C3CCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s5s8;s3;s2s11;s5s7;s6s11;s7;s9;s10;s16s17;s6;s4s19;s4;s21;s21;s22;s23;s24s25;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s6;s18;s19;s19;s20;s20;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3114550 0.0795942 0.0762566 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= 21321 NPrTT= 107567 LenC2= 17078 LenP2D= 51367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.92D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 299 299 299 299 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1569.21232559453 -1568.81549085381 0.396834740721 -1569.26120908712 -0.445718233312 -1568.72532654010 0.535882547015 -1569.56933512370 -0.844008583595 -1569.56337755240 0.005957571297 -1569.57671311679 -0.013335564383 -1569.58947474992 -0.012761633138 -1569.58961853056 -0.000143780637 -1569.58967009827 -0.000051567707 -1569.58932949630 0.000340601965 -1569.58933167681 -0.000002180506 -1569.58933273547 -0.000001058662 -1569.58933406963 -0.000001334164 -1569.58933436052 -0.000000290890 -1569.58933437421 -0.000000013682 -1569.58933437486 -0.000000000653 -1569.58933437493 -0.000000000075 -1569.58933437499 -0.000000000051 -1569.58933437 19 1.562818176787e+03 -8.485282956798e+03 2.950021333753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 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= 680000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 5.83D+02 9.39D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.45D+02 1.99D+00. 147 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 7.51D-01 6.82D-02. 147 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 2.77D-04 1.33D-03. 103 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 9.13D-08 3.95D-05. 7 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 8.97D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.45D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 701 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.759 -19.246 232.305 -4.137 -16.134 243.068 428.669 -53.239 440.123 -6.874 -37.466 521.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7848.600S 2017-11-22T15:10:36.000+01:00 -100.68428 -18.79986 -18.79776 -18.73201 -14.01212 -14.01107 -9.98595 -9.97752 -9.96863 -9.96294 -9.95992 -9.95266 -9.94878 -9.93745 -9.93710 -9.93254 -9.91641 -9.91497 -9.91160 -9.91075 -9.91000 -9.90786 -9.90693 -9.90665 -9.90500 -9.90392 -9.16253 -6.98794 -6.97505 -6.97491 -0.97467 -0.97252 -0.91332 -0.88826 -0.83728 -0.77641 -0.77610 -0.76503 -0.71526 -0.70498 -0.68942 -0.68048 -0.67250 -0.66748 -0.65828 -0.62166 -0.60440 -0.57969 -0.56707 -0.55038 -0.54469 -0.53299 -0.53165 -0.49991 -0.48990 -0.46215 -0.46181 -0.45315 -0.44480 -0.44300 -0.43620 -0.43049 -0.42541 -0.41890 -0.41440 -0.40913 -0.40489 -0.39622 -0.38691 -0.37959 -0.37549 -0.37342 -0.36761 -0.36151 -0.35243 -0.34453 -0.34066 -0.33711 -0.33281 -0.33101 -0.32861 -0.32351 -0.32130 -0.31567 -0.31275 -0.28790 -0.28375 -0.28044 -0.27840 -0.26474 -0.25929 -0.25433 -0.23013 -0.22139 -0.21549 -0.21299 -0.20811 -0.19826 -0.19223 -0.10685 -0.04396 -0.04150 -0.02929 -0.01463 0.00387 0.03144 0.03937 0.06130 0.07718 0.08324 0.09081 0.09716 0.09889 0.09994 0.10493 0.11164 0.11328 0.11703 0.11865 0.12406 0.13099 0.13443 0.13530 0.13806 0.14024 0.14431 0.14906 0.15161 0.15495 0.15564 0.15707 0.16621 0.17324 0.17587 0.17861 0.18154 0.18566 0.18845 0.19348 0.20230 0.21103 0.21540 0.21937 0.22192 0.23185 0.23257 0.24601 0.24732 0.25733 0.26016 0.26610 0.27010 0.27301 0.27436 0.28307 0.28833 0.29648 0.30065 0.30427 0.31545 0.31653 0.32240 0.32672 0.33038 0.33304 0.33652 0.34824 0.35149 0.35307 0.35804 0.36203 0.36341 0.36668 0.37019 0.37182 0.37760 0.38212 0.38268 0.38625 0.39310 0.39558 0.39904 0.40669 0.41104 0.41436 0.41800 0.42119 0.42660 0.43151 0.43502 0.43683 0.44766 0.45632 0.45983 0.46680 0.47427 0.48287 0.48437 0.48737 0.49911 0.50309 0.52756 0.53844 0.54230 0.55271 0.55836 0.59059 0.59598 0.60345 0.61094 0.61461 0.61722 0.62753 0.63492 0.64428 0.65416 0.67376 0.68041 0.68342 0.70251 0.70791 0.71186 0.71512 0.73299 0.74842 0.75220 0.76153 0.80365 0.82324 0.83911 0.85069 0.85940 0.86662 0.87844 0.88188 0.89850 0.90483 0.91199 0.91854 0.92225 0.93421 0.93738 0.95561 0.96235 0.97157 0.97607 0.99173 0.99281 1.00912 1.01481 1.03184 1.04384 1.05334 1.06640 1.09036 1.10023 1.10161 1.11002 1.11430 1.12294 1.13350 1.13727 1.16115 1.17214 1.18116 1.18766 1.19688 1.21211 1.23774 1.26516 1.27727 1.28482 1.28779 1.29482 1.31066 1.35331 1.39036 1.46253 1.48394 1.48932 1.53502 1.75585 1.80386 1.82538 5.92450 5.93700 5.97657 8.72011 22.27257 22.29398 22.46111 22.49672 22.50696 22.52597 22.54368 22.55049 22.57720 22.58677 22.60095 22.61377 22.62729 22.63778 22.64594 22.66605 22.66856 22.72029 22.76657 22.79842 31.48663 31.52615 41.55136 41.56138 41.56768 217.59599 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 Cl O O O N N 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 -0.101083 -0.289149 -0.477053 -0.298405 -0.029219 -0.430855 -0.208833 0.236858 0.219456 0.028550 -0.045880 -0.351958 -0.260003 -0.417256 -0.662453 -0.338553 -0.340298 -0.215663 -0.380033 -0.297811 0.376530 -0.345675 -0.379228 -0.222675 -0.196630 -0.255264 0.195350 0.220085 0.231604 0.269735 0.265570 0.225496 0.233649 0.267907 0.226348 0.295170 0.257289 0.305897 0.230062 0.222883 0.243445 0.221165 0.215841 0.378145 0.249518 0.245380 0.225134 0.227838 0.229075 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O N N C C C C C C C C C C C C C C C C C C C C -0.101083 -0.289149 -0.098908 -0.298405 -0.029219 -0.124958 -0.208833 0.236858 0.219456 0.028550 0.149470 0.099731 0.009732 0.073809 0.065451 -0.043384 -0.083009 0.014399 0.086296 0.139195 0.376530 -0.096157 -0.133849 0.002459 0.031208 -0.026189 0.00000 -3.77692665e-01 9.72457914e-01 -5.85551216e-01 2.75759225e+02 -1.92457262e+01 2.32305333e+02 -4.13682351e+00 -1.61338006e+01 2.43068409e+02 -10.4121 -5.5711 -3.6195 -0.0012 -0.0009 0.0010 6.5313 15.8288 19.9828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0870 15.3675 19.9227 31.3835 34.3403 40.1439 69.7988 81.3395 95.3252 109.3118 115.5283 143.7664 158.5374 170.8516 218.7539 229.0113 234.9631 247.3385 254.6720 267.5232 269.7787 281.5854 312.3582 339.8681 346.4721 376.3161 386.4234 412.0811 415.6815 463.4595 479.3533 493.5385 503.6120 526.6923 559.7785 568.6790 598.0498 604.3959 610.1543 632.1726 643.7674 655.0501 692.2215 723.6494 726.4873 744.2180 758.3356 765.0003 786.7354 795.5483 808.4079 822.3850 858.4761 859.8255 881.9009 890.2907 890.8061 892.9123 910.6257 930.4936 960.0978 961.2785 964.8478 980.1231 982.7224 985.6219 1008.4575 1022.8670 1033.0593 1035.5496 1044.1418 1064.2333 1079.2293 1081.8800 1086.0045 1091.4019 1103.6984 1137.4452 1155.1762 1167.6607 1180.9434 1182.1681 1206.9715 1213.5038 1217.9780 1221.6292 1232.5861 1238.9293 1253.6186 1281.2773 1295.2518 1298.6112 1315.4626 1315.9472 1336.2356 1360.8751 1368.2196 1382.5511 1384.1683 1392.4730 1404.9201 1427.5835 1433.8210 1443.8171 1451.6237 1452.9445 1460.1481 1465.0891 1466.4302 1467.8480 1469.4026 1481.6915 1483.2719 1507.8411 1593.3028 1604.2153 1611.9650 1614.3381 2876.9045 2920.5746 2951.7653 2969.5389 2990.9526 2999.3094 3008.3699 3038.1112 3052.0269 3075.0728 3076.2895 3087.0274 3123.6006 3129.5074 3137.8345 3141.9478 3155.5954 3163.6561 3173.1510 3175.2107 3175.3033 3186.3138 3464.9909 5.9395 5.0972 5.0348 6.9463 5.3270 4.4841 4.8940 5.3385 6.0369 4.3573 5.0973 4.1717 4.0426 5.6127 1.1295 3.3643 5.1021 3.2240 5.3513 3.2358 3.4993 2.0463 4.5436 2.7806 4.6140 3.4547 5.9779 2.9336 4.1311 3.5933 4.9242 5.8262 2.8760 3.7146 3.7748 4.0029 4.5296 3.9723 6.2753 3.9410 4.8426 4.3795 2.0584 2.7729 1.4092 2.6205 1.6690 3.6052 3.7935 2.5015 3.5672 1.2684 2.4106 1.4597 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