Gaussian 09 GINC-KIMIK2072 CBGUSER 000226660 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:9,14,15,16,17,7,8,10,11,12,13,18,19,6,4,5,2,3,1/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.1,18.1,19.1/rA:41O1O1O1CCC3CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s2s14s15;s3s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15540.inp" -scrdir="/scratch/" chk=000226660.chk nprocshared=4 mem=3800MB #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 000226660 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 4 5 5 5 5 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 18 19 6 7 10 11 6 8 12 13 9 20 21 9 22 23 24 25 14 26 27 15 28 29 16 30 31 17 32 33 18 34 35 18 36 37 19 38 39 19 40 41 1.2349 1.2301 1.2302 1.5556 1.5462 1.5454 1.5601 1.5556 1.546 1.5455 1.5602 1.5195 1.0991 1.0976 1.5194 1.0975 1.0991 1.0944 1.0964 1.5222 1.0904 1.0992 1.5278 1.0994 1.0979 1.5221 1.0993 1.0902 1.5278 1.0978 1.0993 1.5071 1.0939 1.0954 1.5076 1.0959 1.0936 1.507 1.0954 1.0939 1.5076 1.0937 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 10 6 6 6 8 8 12 1 1 4 4 4 4 9 9 20 5 5 5 9 9 22 7 7 7 8 8 24 4 4 4 14 14 26 4 4 4 15 15 28 5 5 5 16 16 30 5 5 5 17 17 32 10 10 10 18 18 34 11 11 11 18 18 36 12 12 12 19 19 38 13 13 13 19 19 40 2 2 14 3 3 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 11 10 11 11 8 12 13 12 13 13 4 5 5 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 19 40 41 40 41 41 14 15 15 16 17 17 109.5509 112.1989 110.3537 110.0578 106.3475 108.1572 109.5553 112.1994 110.3385 110.0484 106.3598 108.165 119.7644 119.7662 120.4014 113.6665 109.5319 110.282 108.1434 108.9322 105.9785 113.6677 110.2776 109.5323 108.9317 108.1442 105.9811 109.3236 111.3106 109.1127 111.322 109.1173 106.5791 113.5295 112.0192 108.751 108.6796 107.9319 105.5483 115.8279 108.4962 110.0996 107.2515 108.5102 106.1991 113.5298 108.747 112.0226 107.9384 108.6738 105.5479 115.8314 110.1051 108.4891 108.5146 107.2423 106.2014 109.885 111.9245 109.5909 108.6901 108.7636 107.9139 111.7912 109.1872 111.8251 108.7279 107.9862 107.1723 109.8668 109.5935 111.9249 108.7622 108.6961 107.9249 111.7889 111.8146 109.1883 107.9853 108.7402 107.1734 121.6104 121.5803 116.5629 121.6126 121.5775 116.5654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 7 7 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 8 8 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 8 8 8 12 12 12 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 10 10 34 34 35 35 11 11 36 36 37 37 12 12 38 38 39 39 13 13 40 40 41 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 1 5 1 5 1 5 9 20 21 9 20 21 9 20 21 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 4 1 4 1 4 9 22 23 9 22 23 9 22 23 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 18 34 35 18 34 35 18 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 19 40 41 19 40 41 19 40 41 2 15 2 15 2 15 2 14 2 14 2 14 3 17 3 17 3 17 3 16 3 16 3 16 143.597 -39.4071 -93.8553 83.1405 26.8332 -156.171 48.9445 -72.1347 171.6024 -74.8686 164.0521 47.7893 168.2068 47.1275 -69.1353 66.6306 -56.9353 -173.2076 -171.1093 65.3248 -50.9474 -55.319 -178.8849 64.8428 -73.2297 166.1504 50.3229 168.0338 47.4139 -68.4136 49.8473 -70.7726 173.3999 -143.5948 39.4095 93.866 -83.1297 -26.8222 156.182 -48.9483 -171.6031 72.1332 74.8622 -47.7926 -164.0563 -168.2019 69.1433 -47.1204 -66.6282 173.2043 56.933 171.1124 50.9449 -65.3264 55.3081 -64.8594 178.8693 73.2691 -50.2966 -166.1259 -167.9901 68.4442 -47.3851 -49.8041 -173.3698 70.8009 -61.0947 62.2988 179.6426 60.7586 -175.8478 -58.5041 175.5077 -61.0988 56.245 61.0966 -62.2902 -179.6436 -175.5111 61.1021 -56.2512 -60.7587 175.8545 58.5011 56.7165 -64.1417 176.176 -177.9128 61.229 -58.4534 -63.9083 175.2335 55.5512 -45.718 -166.0656 75.5027 75.5712 -44.7764 -163.2081 -170.0971 69.5553 -48.8764 -56.7421 -176.1903 64.1115 63.8824 -55.5657 -175.2639 177.887 58.4388 -61.2594 45.6893 -75.5212 166.0515 170.082 48.8715 -69.5558 -75.5861 163.2034 44.7761 133.6668 -51.9501 -103.546 70.8372 13.7032 -171.9137 -139.0317 46.5834 -18.4161 167.199 97.5498 -76.8351 -133.5981 51.9984 -13.643 171.9535 103.6218 -70.7817 138.9873 -46.6071 -97.6096 76.796 18.3636 -167.2308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11687 LenP2D= 38656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.17D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00425 0.00468 0.00517 0.00578 0.00583 0.00669 0.00698 0.00725 0.00991 0.01814 0.02019 0.02116 0.02173 0.02365 0.02983 0.03413 0.03748 0.03774 0.03901 0.03981 0.04201 0.04249 0.04326 0.04811 0.04822 0.04825 0.04868 0.04934 0.04969 0.05216 0.05556 0.05644 0.05830 0.05839 0.05992 0.06004 0.06520 0.06824 0.07458 0.07584 0.07928 0.08067 0.08199 0.08535 0.08541 0.08551 0.08666 0.08919 0.08937 0.09204 0.09284 0.09298 0.09474 0.09712 0.09765 0.10023 0.10192 0.11150 0.11752 0.12656 0.12721 0.12842 0.13705 0.15208 0.15966 0.16453 0.17260 0.19132 0.21253 0.22077 0.22473 0.24999 0.24999 0.25022 0.25336 0.26209 0.26503 0.26933 0.27171 0.27901 0.28500 0.28517 0.29269 0.29381 0.29898 0.30185 0.30686 0.31065 0.31072 0.31699 0.32584 0.33619 0.33749 0.33765 0.33769 0.33786 0.33799 0.33920 0.33941 0.33953 0.33960 0.34129 0.34146 0.34172 0.34192 0.34227 0.34330 0.34365 0.34393 0.34417 0.34777 0.35341 0.36315 0.81373 0.89428 0.91019 RFO step: Lambda=-2.71634814D-07. 1 2 0.00092908 0.00000066 0.00000106 0.00000092 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.39268 2.38140 2.38141 2.93997 2.95018 2.97118 2.95592 2.93997 2.95018 2.97118 2.95592 2.90864 2.09752 2.09332 2.90864 2.09332 2.09752 2.09180 2.09101 2.92838 2.08637 2.09609 2.93481 2.09586 2.09098 2.92838 2.09609 2.08638 2.93481 2.09098 2.09586 2.88830 2.09502 2.08580 2.87649 2.08636 2.09164 2.88830 2.08580 2.09502 2.87650 2.09164 2.08636 1.93702 1.91988 1.93328 1.90935 1.87859 1.88445 1.93702 1.91990 1.93328 1.90935 1.87859 1.88444 2.08098 2.08099 2.12118 1.98757 1.89634 1.88867 1.89299 1.93534 1.85826 1.98756 1.88867 1.89634 1.93534 1.89300 1.85826 1.91191 1.93464 1.91291 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2.00700 2.55108 -0.59882 -1.61632 1.51697 0.46567 -2.68422 0.80174 -1.30995 2.96231 -1.32030 2.85119 0.84027 2.91934 0.80764 -1.20327 1.16678 -1.00867 -3.02580 -2.98444 1.12330 -0.89383 -0.94455 -3.12000 1.14606 -1.26287 2.90038 0.89247 2.90034 0.78041 -1.22751 0.84052 -1.27942 2.99586 -2.55108 0.59882 1.61632 -1.51697 -0.46567 2.68422 -0.80174 -2.96232 1.30995 1.32031 -0.84027 -2.85118 -2.91933 1.20328 -0.80764 -1.16680 3.02578 1.00866 2.98442 0.89381 -1.12331 0.94453 -1.14608 3.11999 1.26290 -0.89244 -2.90035 -2.90032 1.22753 -0.78039 -0.84050 -2.99584 1.27943 -1.04139 1.09896 -3.14076 1.07213 -3.07070 -1.02724 3.10677 -1.03606 1.00740 1.04139 -1.09896 3.14076 -3.10677 1.03607 -1.00740 -1.07213 3.07070 1.02724 0.99207 -1.09029 3.10792 -3.09821 1.10262 -0.98235 -1.07599 3.12483 1.03986 -0.78428 -2.92514 1.28575 1.31730 -0.82356 -2.89586 -2.94404 1.19829 -0.87401 -0.99206 -3.10791 1.09030 1.07599 -1.03986 -3.12483 3.09820 0.98235 -1.10262 0.78429 -1.28575 2.92513 2.94404 0.87401 -1.19829 -1.31729 2.89585 0.82355 2.25207 -0.89711 -1.92846 1.20554 0.11531 -3.03387 -2.35604 0.79320 -0.19580 2.95344 1.84830 -1.28564 -2.25214 0.89712 -0.11539 3.03388 1.92839 -1.20553 2.35611 -0.79322 -1.84822 1.28563 0.19587 -2.95346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.005401 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.896029e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 4 5 5 5 5 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 18 19 6 7 10 11 6 8 12 13 9 20 21 9 22 23 24 25 14 26 27 15 28 29 16 30 31 17 32 33 18 34 35 18 36 37 19 38 39 19 40 41 1.2662 1.2602 1.2602 1.5558 1.5612 1.5723 1.5642 1.5558 1.5612 1.5723 1.5642 1.5392 1.11 1.1077 1.5392 1.1077 1.11 1.1069 1.1065 1.5496 1.1041 1.1092 1.553 1.1091 1.1065 1.5496 1.1092 1.1041 1.553 1.1065 1.1091 1.5284 1.1086 1.1038 1.5222 1.1041 1.1068 1.5284 1.1038 1.1086 1.5222 1.1068 1.1041 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 7 7 10 6 6 6 8 8 12 1 1 4 4 4 4 9 9 20 5 5 5 9 9 22 7 7 7 8 8 24 4 4 4 14 14 26 4 4 4 15 15 28 5 5 5 16 16 30 5 5 5 17 17 32 10 10 10 18 18 34 11 11 11 18 18 36 12 12 12 19 19 38 13 13 13 19 19 40 2 2 14 3 3 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 11 10 11 11 8 12 13 12 13 13 4 5 5 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 19 40 41 40 41 41 14 15 15 16 17 17 110.9833 110.0013 110.769 109.3976 107.6355 107.9712 110.9832 110.002 110.769 109.3975 107.6354 107.9707 119.2316 119.2319 121.5348 113.8791 108.6523 108.2127 108.4606 110.8867 106.4706 113.879 108.2128 108.6522 110.8867 108.4606 106.4706 109.5443 110.8466 109.6019 110.8466 109.602 106.3442 113.6778 111.5377 106.514 109.6889 108.7854 106.2889 116.5631 106.6387 109.1444 108.6111 108.6499 106.8109 113.678 106.5136 111.538 108.7854 109.6889 106.2886 116.5633 109.1443 106.6385 108.65 108.611 106.8108 110.8251 109.9426 110.996 107.9963 108.9604 108.0265 113.2719 110.83 108.0781 108.8327 107.1933 108.4671 110.8266 110.9956 109.9428 108.9601 107.9957 108.026 113.273 108.0782 110.8296 107.1928 108.8327 108.4668 122.1067 122.9026 114.9897 122.1062 122.9022 114.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 7 7 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 8 8 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 8 8 8 12 12 12 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 10 10 34 34 35 35 11 11 36 36 37 37 12 12 38 38 39 39 13 13 40 40 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 1 5 1 5 1 5 9 20 21 9 20 21 9 20 21 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 4 1 4 1 4 9 22 23 9 22 23 9 22 23 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 18 34 35 18 34 35 18 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 19 40 41 19 40 41 19 40 41 2 15 2 15 2 15 2 14 2 14 2 14 3 17 3 17 3 17 3 16 3 16 3 146.1865 -34.2836 -92.6055 86.9243 26.6828 -153.7873 45.9265 -75.0661 169.7144 -75.6358 163.3717 48.1522 167.2882 46.2956 -68.9239 66.886 -57.7641 -173.3281 -170.9612 64.3888 -51.1752 -54.097 -178.747 65.689 -72.3808 166.1655 51.1245 166.1238 44.6701 -70.371 48.1225 -73.3312 171.6278 -146.1864 34.2838 92.6053 -86.9245 -26.6829 153.7873 -45.9267 -169.7146 75.0659 75.6364 -48.1516 -163.3711 -167.2883 68.9237 -46.2957 -66.8852 173.329 57.7653 170.9616 51.1758 -64.3879 54.0979 -65.6879 178.7484 72.3801 -51.1255 -166.1663 -166.1245 70.3699 -44.671 -48.1238 -171.6294 73.3298 -59.6625 62.9704 -179.9483 61.437 -175.9301 -58.8488 178.0087 -59.3584 57.7228 59.6626 -62.9703 179.9484 -178.0085 59.3586 -57.7227 -61.4369 175.9303 58.849 56.8535 -62.4637 178.0735 -177.5085 63.1742 -56.2886 -61.6358 179.0469 59.5841 -44.9229 -167.5794 73.6892 75.485 -47.1715 -165.9029 -168.6826 68.6609 -50.0705 -56.8515 -178.0718 62.4661 61.6376 -59.5827 -179.0448 177.5099 56.2897 -63.1724 44.9214 -73.6908 167.5783 168.6813 50.0691 -68.6618 -75.4864 165.9014 47.1705 128.9267 -51.4336 -110.5924 69.0472 6.514 -173.8464 -134.8967 45.4668 -11.1398 169.2238 105.9809 -73.6556 -128.9211 51.4281 -6.5081 173.8412 110.5973 -69.0535 134.8908 -45.4615 -105.9864 73.6613 11.1336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:9,14,15,16,17,7,8,10,11,12,13,18,19,6,4,5,2,3,1/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.1,18.1,19.1/rA:41O1O1O1CCC3CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s2s14s15;s3s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.775432 0.000000 4.776323 8.349100 0.000000 2.419165 4.169437 6.318567 0.000000 2.419156 6.318454 4.169071 2.699800 0.000000 1.234932 4.942483 4.942738 1.555611 1.555576 0.000000 3.605765 5.439008 7.090354 1.546171 3.013821 2.533845 0.000000 3.605690 7.090658 5.438097 3.013866 1.546044 2.533781 2.479000 0.000000 4.147387 6.546125 6.545197 2.566240 2.566117 2.927545 1.519476 1.519437 0.000000 3.313501 3.513455 6.474874 1.545375 3.457511 2.573846 2.533341 3.898914 3.194465 0.000000 2.800272 3.570585 7.366140 1.560127 3.981951 2.557768 2.486472 4.301929 3.871956 2.514920 0.000000 3.313662 6.474936 3.512743 3.457478 1.545474 2.573907 3.898773 2.533172 3.194176 3.543200 4.892880 0.000000 2.799909 7.365333 3.570337 3.981871 1.560192 2.557557 4.301970 2.486622 3.872039 4.892779 4.971300 2.515176 0.000000 3.364230 2.393330 6.403349 2.565853 4.241442 3.152737 3.906803 5.073068 4.625214 1.522222 2.959158 4.157741 5.455082 0.000000 2.985128 2.393471 7.443642 2.616337 4.786113 3.242876 3.894246 5.469250 5.162243 2.961895 1.527836 5.463804 5.648673 2.564451 0.000000 3.364424 6.402838 2.393317 4.241287 2.565852 3.152731 5.072858 3.906562 4.624840 4.157450 5.455233 1.522116 2.959284 4.224600 5.631226 0.000000 2.985465 7.442807 2.393438 4.786341 2.616449 3.243101 5.469505 3.894280 5.162258 5.463770 5.649299 2.961853 1.527844 5.631191 5.949500 2.564390 0.000000 3.636129 1.230143 7.414784 2.973901 5.111869 3.720704 4.323469 5.879210 5.407921 2.479739 2.513448 5.370039 6.176330 1.507092 1.507635 5.414983 6.353561 0.000000 3.636611 7.414254 1.230180 5.111860 2.973714 3.720810 5.879028 4.322977 5.407375 5.369835 6.176808 2.479313 2.513391 5.415085 6.353814 1.507016 1.507599 6.403300 0.000000 3.755918 5.977397 7.493736 2.175976 3.367704 2.866273 1.099063 2.697135 2.134668 3.470314 2.596037 4.551180 4.348069 4.697417 4.107890 5.692354 5.606912 4.866702 6.273215 0.000000 4.507721 5.376628 8.027566 2.184446 4.032999 3.490509 1.097562 3.429051 2.143741 2.682183 2.792843 4.719843 5.381904 4.088906 4.143446 5.890793 6.519012 4.405292 6.830970 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6.579126 3.569004 3.490423 1.572279 2.562391 3.941210 2.557292 3.235646 3.576437 4.918653 0.000000 2.813928 7.459625 3.638660 3.990956 1.564205 2.567685 4.341481 2.522622 3.919434 4.918639 4.964907 2.537001 0.000000 3.333210 2.443679 6.512566 2.613494 4.291309 3.155545 3.958677 5.138098 4.693491 1.549633 2.986447 4.202473 5.486554 0.000000 2.995625 2.447261 7.553808 2.651662 4.823579 3.274228 3.951953 5.536588 5.232768 2.986834 1.553035 5.505106 5.665605 2.572701 0.000000 3.333226 6.512577 2.443675 4.291318 2.613496 3.155555 5.138102 3.958677 4.693490 4.202460 5.486565 1.549632 2.986449 4.266638 5.668405 0.000000 2.995622 7.553807 2.447258 4.823576 2.651665 3.274225 5.536587 3.951955 5.232770 5.505090 5.665599 2.986838 1.553036 5.668391 5.979392 2.572718 0.000000 3.641935 1.260185 7.543190 3.047490 5.183716 3.764371 4.406674 5.975212 5.507277 2.534069 2.568451 5.438955 6.224883 1.528421 1.522176 5.474162 6.406164 0.000000 3.641903 7.543145 1.260185 5.183705 3.047507 3.764357 5.975218 4.406706 5.507301 5.438923 6.224858 2.534093 2.568468 5.474119 6.406128 1.528423 1.522177 6.475856 0.000000 3.849913 6.052552 7.619391 2.185786 3.404078 2.923308 1.109959 2.745700 2.164038 3.498538 2.621857 4.605407 4.396195 4.750490 4.162778 5.767866 5.685553 4.946214 6.380218 0.000000 4.548197 5.387949 8.136964 2.178381 4.070021 3.506969 1.107739 3.489041 2.193612 2.669689 2.805660 4.764008 5.429950 4.098414 4.161219 5.947270 6.583657 4.441132 6.921981 1.776599 0.000000 4.548200 8.136975 5.387935 4.070022 2.178382 3.506970 3.489041 1.107739 2.193612 4.764001 5.429952 2.669681 2.805657 5.947269 6.583659 4.098413 4.161225 6.921978 4.441181 3.751557 4.353081 0.000000 3.849911 7.619401 6.052534 3.404076 2.185785 2.923305 2.745700 1.109959 2.164040 4.605400 4.396192 3.498533 2.621854 5.767859 5.685553 4.750490 4.162775 6.380211 4.946240 2.508081 3.751558 1.776599 0.000000 4.548683 6.508085 6.508075 2.888842 2.888840 3.296206 2.192492 2.192493 1.106930 2.954285 4.347974 2.954289 4.347971 4.398440 5.474712 4.398436 5.474716 5.441142 5.441169 3.093648 2.543558 2.543560 3.093650 0.000000 5.224814 7.525695 7.525683 3.544601 3.544601 3.996057 2.176284 2.176285 1.106514 4.183016 4.688237 4.183016 4.688236 5.692130 6.103084 5.692128 6.103086 6.432458 6.432489 2.485092 2.513971 2.513971 2.485096 1.771729 0.000000 3.706626 4.455857 6.107705 2.228353 3.242340 2.808732 2.854150 3.644652 2.970951 1.104062 3.518019 2.919865 4.745488 2.184755 4.027092 3.672849 5.332290 3.487803 5.039335 3.907619 3.040547 4.258899 4.515911 2.363009 3.924039 0.000000 4.263676 3.568556 7.660567 2.166528 4.393334 3.494486 2.669258 4.544566 3.506891 1.109203 2.767617 4.524479 5.862586 2.176860 3.301390 5.262357 6.562558 2.778788 6.523848 3.605517 2.306992 5.361060 5.147110 3.205784 4.249691 1.770947 0.000000 3.900592 3.772852 8.440867 2.161086 4.774430 3.488388 2.576602 4.839880 4.096592 2.838373 1.109083 5.650650 5.862749 3.461362 2.177474 6.360956 6.682442 2.935201 7.200212 2.658896 2.417762 5.907899 4.879720 4.504098 4.680921 3.834048 2.615068 0.000000 2.801461 4.531620 7.549653 2.192329 4.049397 2.728413 2.832240 4.330861 4.167946 3.498771 1.106499 5.244910 4.734904 3.961590 2.176078 5.823090 5.501001 3.495846 6.313949 2.493657 3.311381 5.435839 4.114024 4.820450 4.842976 4.372226 3.798387 1.778834 0.000000 4.263681 7.660593 3.568532 4.393349 2.166522 3.494492 4.544576 2.669253 3.506899 4.524488 5.862599 1.109203 2.767591 5.262378 6.562572 2.176859 3.301381 6.523879 2.778831 5.147115 5.361073 2.306983 3.605505 3.205803 4.249697 3.758633 5.379831 6.538352 6.115059 0.000000 3.706658 6.107752 4.455844 3.242375 2.228356 2.808760 3.644670 2.854143 2.970951 2.919888 4.745526 1.104062 3.518014 3.672891 5.332328 2.184755 4.027102 5.039381 3.487822 4.515927 4.258916 3.040528 3.907615 2.363006 3.924034 2.043019 3.758638 5.323309 5.276182 1.770944 0.000000 2.801478 7.549672 4.531609 4.049400 2.192328 2.728419 4.330858 2.832227 4.167936 5.244903 4.734910 3.498764 1.106499 5.823087 5.501020 3.961601 2.176081 6.313983 3.495858 4.114023 5.435836 3.311364 2.493639 4.820442 4.842964 5.276151 6.115056 5.626761 4.268962 3.798359 4.372227 0.000000 3.900596 8.440871 3.772818 4.774430 2.161083 3.488388 4.839883 2.576603 4.096592 5.650632 5.862752 2.838347 1.109083 6.360942 6.682448 3.461347 2.177473 7.200229 2.935231 4.879729 5.907901 2.417760 2.658904 4.504094 4.680924 5.323268 6.538335 6.675207 5.626763 2.615021 3.834022 1.778833 0.000000 2.747085 3.081918 5.537500 2.884676 3.879430 2.834765 4.342763 5.009093 4.897485 2.191429 3.378766 3.696641 4.870266 1.108635 2.880102 3.435433 4.807536 2.147595 4.545283 5.063177 4.728550 5.757299 5.643666 4.640030 5.972209 2.545131 3.098115 4.114009 4.157132 4.788540 3.397155 5.278320 5.785040 0.000000 4.364382 2.559755 6.971807 3.569270 5.109664 4.146301 4.749494 5.910905 5.351429 2.201213 3.987244 4.738626 6.351660 1.103759 3.501198 4.714420 6.457468 2.156530 6.044447 5.638504 4.730082 6.618670 6.643918 4.860424 6.304052 2.514419 2.523792 4.291004 5.010720 5.732204 4.047417 6.791633 7.160936 1.790167 0.000000 3.953800 2.571266 8.575325 3.583120 5.840748 4.291767 4.690234 6.457688 6.087062 3.934186 2.202335 6.595553 6.614619 3.496727 1.104052 6.757127 6.933313 2.149637 7.440609 4.751130 4.757714 7.532910 6.498112 6.389938 6.866108 5.014318 4.031329 2.446025 2.581508 7.642360 6.414971 6.333564 7.634600 3.887416 4.285870 0.000000 2.370664 3.045361 6.858585 2.996145 4.580699 3.058900 4.410061 5.528777 5.529638 3.482978 2.168842 5.286300 5.163039 2.904829 1.106849 5.225297 5.259642 2.130302 5.759495 4.550316 4.849327 6.539402 5.638723 5.809148 6.469543 4.381959 4.064423 3.069496 2.419559 6.348801 5.313694 4.972950 6.239971 2.776242 3.884183 1.793939 0.000000 4.364413 6.971855 2.559737 5.109689 3.569267 4.146321 5.910916 4.749484 5.351427 4.738640 6.351693 2.201208 3.987231 4.714460 6.457509 1.103759 3.501203 6.044525 2.156528 6.643929 6.618682 4.730063 5.638494 4.860422 6.304046 4.047401 5.732206 7.160974 6.791652 2.523776 2.514419 5.010718 4.290963 3.925086 4.923703 7.546455 6.071085 0.000000 2.747142 5.537497 3.081937 3.879445 2.884702 2.834800 5.009102 4.342779 4.897486 3.696609 4.870292 2.191431 3.378811 3.435408 4.807563 1.108635 2.880163 4.545327 2.147590 5.643690 5.757298 4.728560 5.063203 4.640015 5.972209 3.397083 4.788502 5.785063 5.278348 3.098116 2.545121 4.157196 4.114033 2.478073 3.925006 5.876180 4.320306 1.790162 0.000000 2.370676 6.858608 3.045386 4.580712 2.996163 3.058914 5.528786 4.410069 5.529651 5.286312 5.163042 3.483014 2.168844 5.225312 5.259658 2.904888 1.106849 5.759563 2.130296 5.638726 6.539413 4.849338 4.550309 5.809170 6.469553 5.313686 6.348815 6.239974 4.972929 4.064442 4.382008 2.419554 3.069494 4.320302 6.071077 6.153406 4.421654 3.884242 2.776359 0.000000 3.953809 8.575332 2.571250 5.840747 3.583117 4.291767 6.457685 4.690227 6.087057 6.595538 6.614620 3.934174 2.202331 6.757116 6.933326 3.496732 1.104052 7.440656 2.149638 6.498112 7.532907 4.757705 4.751121 6.389932 6.866102 6.414928 7.642347 7.634598 6.333555 4.031297 5.014311 2.581511 2.446012 5.876157 7.546415 7.835577 6.153409 4.285856 3.887473 1.793936 0.000000 0.5862817 0.2772459 0.2292316 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11666 LenP2D= 38462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.32D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -846.997923052787 -847.155490347824 -0.157567295037 -847.311989298595 -0.156498950771 -846.341408324106 0.970580974489 -847.354833467484 -1.013425143378 -847.452333493881 -0.097500026397 -847.453409099081 -0.001075605200 -847.453472391004 -0.000063291923 -847.453477739000 -0.000005347996 -847.454024319861 -0.000546580861 -847.454025190339 -0.000000870478 -847.454024818358 0.000000371982 -847.454025566317 -0.000000747959 -847.454025584293 -0.000000017976 -847.454025584630 -0.000000000337 -847.454025584653 -0.000000000023 -847.454025584652 0.000000000000 -847.454025585 17 8.443140614751e+02 -5.103906227976e+03 1.847631434007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 498073600 MDV= 119886633 LenX= 119886633 LenY= 119831436 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.08695759e-04 2.43006562e+00 -2.37203687e-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 8 8 8 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 -0.000000145 -0.027760475 0.027612661 -0.039045517 -0.024224292 -0.011010239 0.039023516 -0.024169144 -0.011022714 -0.005226951 0.010375597 0.011559748 0.005227874 0.010274385 0.011557699 -0.000022862 0.017951584 -0.031952261 -0.001710360 0.003321135 -0.004288889 0.001696694 0.003345472 -0.004250690 -0.000032753 0.004278335 0.000841185 0.006393605 0.000916468 -0.003685126 0.006661187 -0.000750579 0.002778099 -0.006344252 0.000984319 -0.003621775 -0.006670271 -0.000761474 0.002694314 -0.004151560 0.001130702 -0.005510241 -0.006761653 0.003707254 0.000111462 0.004140064 0.001081385 -0.005474913 0.006668256 0.003686102 0.000148864 0.024676600 0.001841579 0.012959883 -0.024582900 0.001768681 0.012979358 -0.000045599 0.001754813 0.006698657 -0.008063693 -0.001327864 -0.001859839 0.008107764 -0.001301978 -0.001876670 0.000043637 0.001760625 0.006694335 0.000011213 -0.002727803 -0.007274015 0.000005678 0.006728753 -0.001849978 0.006944087 0.003068385 -0.005959262 -0.004775997 0.005499829 0.000572329 -0.002355851 0.005487899 -0.004082873 0.003628287 0.003056948 0.004130172 0.004751266 0.005474104 0.000586606 -0.007001557 0.003097292 -0.006006267 -0.003651822 0.003064859 0.004164888 0.002420008 0.005542164 -0.004092014 0.007446134 -0.003678800 0.003371888 -0.001728057 -0.004548312 -0.004065155 -0.005661724 -0.002717036 0.002250592 0.007978754 -0.002145611 0.002334345 0.001724456 -0.004558291 -0.004082285 -0.007431187 -0.003668112 0.003356847 -0.007955679 -0.002139487 0.002320239 0.005671312 -0.002719411 0.002241035 0.039045517 0.009561089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.467447693525 -847.467501151421 -0.000053457896 -847.467499859453 0.000001291968 -847.467501828352 -0.000001968899 -847.467502034829 -0.000000206477 -847.467502054105 -0.000000019276 -847.467502054359 -0.000000000254 -847.467502054334 0.000000000025 -847.467502054376 -0.000000000042 -847.467502054 9 8.432032719164e+02 -5.069491918792e+03 1.831091991720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 498073600 MDV= 119886633 LenX= 119886633 LenY= 119831436 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13250 0.85913 0.97035 0.88577 1.35754 1.02351 0.99440 0.42361 0.26094 0.29983 1.13255 0.85914 0.97925 0.85660 1.07199 0.99162 1.29980 0.27118 0.31341 0.42714 1.13255 0.85914 0.97925 0.85660 1.07194 0.99163 1.29984 0.27117 0.31340 0.42716 1.17437 0.81384 0.71857 0.56698 0.84826 0.86582 0.86112 -0.03791 -0.04334 -0.05521 1.17437 0.81384 0.71857 0.56698 0.84825 0.86583 0.86112 -0.03790 -0.04334 -0.05521 1.17473 0.81354 0.78709 0.50791 0.93700 0.76962 0.70951 0.04697 0.09938 0.12476 1.17430 0.81413 0.72072 0.66476 0.89634 0.85028 0.90922 0.15676 0.09734 0.19017 1.17430 0.81413 0.72072 0.66476 0.89634 0.85028 0.90922 0.15678 0.09733 0.19015 1.17426 0.81419 0.71874 0.65085 0.85419 0.91760 0.89614 0.06107 0.20738 0.16297 1.17431 0.81412 0.72095 0.67449 0.91796 0.86313 0.86837 0.23383 0.07777 0.13717 1.17431 0.81415 0.72101 0.66887 0.87968 0.87076 0.90050 0.16711 0.12325 0.16277 1.17431 0.81412 0.72095 0.67449 0.91796 0.86312 0.86838 0.23383 0.07776 0.13717 1.17431 0.81415 0.72101 0.66887 0.87970 0.87075 0.90048 0.16715 0.12323 0.16274 1.17424 0.81411 0.72298 0.67011 0.90737 0.86970 0.91100 0.15115 0.10605 0.19046 1.17423 0.81415 0.72273 0.66139 0.94612 0.86420 0.88265 0.20718 0.11361 0.13983 1.17424 0.81411 0.72298 0.67011 0.90738 0.86970 0.91098 0.15119 0.10604 0.19044 1.17423 0.81415 0.72273 0.66138 0.94613 0.86419 0.88265 0.20719 0.11359 0.13984 1.17471 0.81386 0.79530 0.35225 0.81781 0.71390 0.89626 0.05989 0.11589 0.06306 1.17471 0.81386 0.79530 0.35225 0.81777 0.71392 0.89627 0.05991 0.11589 0.06306 0.51325 0.27515 0.51414 0.26935 0.51414 0.26935 0.51325 0.27515 0.51572 0.26968 0.51308 0.27038 0.51789 0.26421 0.51190 0.26311 0.51384 0.26550 0.51335 0.26555 0.51190 0.26311 0.51789 0.26421 0.51335 0.26555 0.51384 0.26550 0.50781 0.25811 0.50883 0.24573 0.50970 0.25504 0.50157 0.22391 0.50883 0.24573 0.50781 0.25812 0.50157 0.22391 0.50970 0.25504 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 O O O 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 -0.207586 -0.202681 -0.202680 0.287498 0.287495 0.029500 -0.474022 -0.474019 -0.457373 -0.482083 -0.482390 -0.482077 -0.482384 -0.517181 -0.526091 -0.517177 -0.526084 0.197065 0.197055 0.211603 0.216508 0.216508 0.211603 0.214601 0.216541 0.217901 0.224987 0.220660 0.221097 0.224985 0.217901 0.221098 0.220659 0.234073 0.245438 0.235256 0.274519 0.245439 0.234067 0.274513 0.235257 0.00000 1.91572944e-04 2.52931762e+00 -1.69304155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 6.4289 -0.4303 6.4433 -148.7163 -120.9709 -110.2898 0.0016 -0.0031 -0.9669 -22.0573 5.6881 16.3692 0.0016 -0.0031 -0.9669 0.0344 17.0015 3.5083 -0.0102 120.5269 32.0994 0.0090 -5.4913 7.6885 0.0084 -5067.6519 -1795.8966 -783.2045 0.0882 -0.2315 0.1339 -11.5163 -0.1221 17.7250 -1259.8985 -780.7685 -422.6416 -66.6547 -0.0580 0.0131 0 -847.4675021 4.065E-9 4.587E-5 -16.3990391,4.2289539,12.1700852,0.0011932,-0.0022766,-0.718888 C01 [X(C16H22O3)] 0.0001916 2.5293176 -0.1693042 @ 0.000000659 0.000038364 -0.000034661 -0.000039993 -0.000082167 0.000020193 0.000036500 -0.000089053 0.000022731 -0.000153562 -0.000054470 -0.000107635 0.000153649 -0.000054418 -0.000107594 -0.000000373 -0.000030087 0.000182731 0.000041532 0.000033541 -0.000011468 -0.000041687 0.000033710 -0.000011379 -0.000000213 0.000015236 -0.000009932 0.000032778 0.000056656 0.000044440 0.000019969 -0.000009282 -0.000001429 -0.000031222 0.000056412 0.000045848 -0.000019949 -0.000009858 -0.000002856 -0.000032954 -0.000059228 0.000003365 -0.000001979 -0.000000402 0.000024620 0.000028568 -0.000067212 0.000006083 -0.000002901 -0.000007524 0.000027518 0.000005231 0.000164364 -0.000022288 0.000006977 0.000187254 -0.000030780 0.000002683 0.000001862 -0.000019735 -0.000010860 -0.000012269 -0.000022254 0.000010892 -0.000012200 -0.000022316 -0.000002642 0.000001942 -0.000019720 0.000000043 -0.000016110 -0.000016989 0.000000042 -0.000017920 -0.000025648 -0.000039299 -0.000040568 0.000005124 -0.000019183 -0.000014043 -0.000017293 0.000000860 0.000022399 -0.000016847 0.000007697 0.000008858 -0.000013704 0.000019396 -0.000014210 -0.000017217 0.000039377 -0.000041168 0.000004977 -0.000007614 0.000008207 -0.000013460 -0.000000781 0.000022311 -0.000016909 0.000044722 -0.000013386 0.000028415 0.000003773 -0.000016123 0.000036094 0.000017476 0.000002440 -0.000011920 0.000048125 0.000017212 0.000034512 -0.000003476 -0.000016382 0.000036477 -0.000046392 -0.000012576 0.000027218 -0.000048658 0.000018014 0.000036256 -0.000017214 0.000001870 -0.000012567 240.16939999999988 AuxInfo=1/0/N:9,14,15,16,17,7,8,10,11,12,13,18,19,6,4,5,2,3,1/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.1,18.1,19.1/rA:41O1O1O1CCC3CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s2s14s15;s3s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000226660 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:9,14,15,16,17,7,8,10,11,12,13,18,19,6,4,5,2,3,1/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.1,18.1,19.1/rA:41O1O1O1CCC3CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s2s14s15;s3s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16247.inp" -scrdir="/scratch/" chk=000226660-Freq.chk nprocshared=4 mem=3GB #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 000226660 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000046 0.012616 0.003457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.115472e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.7291339242 234 544 234 71 71 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 41 41 41 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 0 240.16939999999988 AuxInfo=1/0/N:9,14,15,16,17,7,8,10,11,12,13,18,19,6,4,5,2,3,1/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.1,18.1,19.1/rA:41O1O1O1CCC3CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s2s14s15;s3s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834776 0.000000 4.834774 8.541157 0.000000 2.438738 4.252998 6.424898 0.000000 2.438742 6.424905 4.252985 2.715256 0.000000 1.266153 5.021886 5.021878 1.555763 1.555764 0.000000 3.673118 5.515264 7.203867 1.561168 3.043857 2.568488 0.000000 3.673120 7.203878 5.515250 3.043857 1.561168 2.568489 2.514614 0.000000 4.213940 6.644401 6.644389 2.598421 2.598420 2.960033 1.539187 1.539187 0.000000 3.302469 3.569020 6.579104 1.572280 3.490409 2.562380 2.557295 3.941202 3.235643 0.000000 2.813922 3.638678 7.459619 1.564206 3.990957 2.567684 2.522625 4.341481 3.919436 2.537011 0.000000 3.302482 6.579125 3.569005 3.490422 1.572279 2.562391 3.941210 2.557292 3.235645 3.576436 4.918653 0.000000 2.813928 7.459625 3.638660 3.990956 1.564205 2.567685 4.341481 2.522623 3.919434 4.918639 4.964907 2.537002 0.000000 3.333210 2.443679 6.512567 2.613494 4.291310 3.155545 3.958677 5.138099 4.693491 1.549633 2.986447 4.202473 5.486554 0.000000 2.995625 2.447261 7.553809 2.651663 4.823580 3.274228 3.951953 5.536589 5.232769 2.986835 1.553036 5.505107 5.665606 2.572702 0.000000 3.333227 6.512577 2.443675 4.291318 2.613497 3.155555 5.138102 3.958677 4.693491 4.202460 5.486565 1.549633 2.986449 4.266639 5.668406 0.000000 2.995623 7.553807 2.447258 4.823576 2.651666 3.274225 5.536588 3.951956 5.232770 5.505091 5.665599 2.986838 1.553036 5.668392 5.979393 2.572717 0.000000 3.641935 1.260185 7.543190 3.047491 5.183717 3.764371 4.406674 5.975213 5.507277 2.534069 2.568451 5.438955 6.224883 1.528421 1.522176 5.474162 6.406164 0.000000 3.641903 7.543144 1.260186 5.183704 3.047506 3.764356 5.975217 4.406705 5.507300 5.438922 6.224857 2.534093 2.568468 5.474119 6.406128 1.528422 1.522176 6.475856 0.000000 3.849912 6.052552 7.619391 2.185786 3.404078 2.923308 1.109958 2.745699 2.164038 3.498537 2.621857 4.605407 4.396195 4.750490 4.162778 5.767866 5.685553 4.946215 6.380218 0.000000 4.548197 5.387948 8.136964 2.178381 4.070021 3.506970 1.107739 3.489041 2.193612 2.669688 2.805660 4.764008 5.429951 4.098414 4.161219 5.947271 6.583658 4.441132 6.921981 1.776599 0.000000 4.548200 8.136975 5.387935 4.070023 2.178382 3.506971 3.489041 1.107739 2.193612 4.764001 5.429952 2.669681 2.805658 5.947270 6.583660 4.098413 4.161226 6.921979 4.441180 3.751558 4.353082 0.000000 3.849911 7.619401 6.052534 3.404076 2.185785 2.923306 2.745700 1.109959 2.164040 4.605400 4.396192 3.498533 2.621854 5.767859 5.685554 4.750491 4.162775 6.380212 4.946239 2.508082 3.751559 1.776599 0.000000 4.548683 6.508085 6.508075 2.888842 2.888841 3.296207 2.192493 2.192493 1.106930 2.954285 4.347974 2.954289 4.347972 4.398440 5.474713 4.398437 5.474717 5.441143 5.441168 3.093648 2.543558 2.543560 3.093650 0.000000 5.224813 7.525695 7.525683 3.544601 3.544600 3.996057 2.176284 2.176284 1.106514 4.183015 4.688237 4.183015 4.688236 5.692130 6.103084 5.692129 6.103087 6.432458 6.432489 2.485091 2.513971 2.513972 2.485096 1.771729 0.000000 3.706626 4.455857 6.107704 2.228352 3.242340 2.808732 2.854149 3.644652 2.970950 1.104061 3.518019 2.919864 4.745488 2.184756 4.027093 3.672849 5.332289 3.487803 5.039334 3.907618 3.040547 4.258899 4.515911 2.363009 3.924039 0.000000 4.263676 3.568556 7.660566 2.166528 4.393334 3.494486 2.669258 4.544565 3.506890 1.109203 2.767617 4.524479 5.862586 2.176860 3.301391 5.262358 6.562559 2.778789 6.523847 3.605517 2.306991 5.361059 5.147110 3.205784 4.249690 1.770946 0.000000 3.900591 3.772852 8.440867 2.161086 4.774430 3.488387 2.576602 4.839879 4.096592 2.838373 1.109083 5.650649 5.862749 3.461362 2.177474 6.360956 6.682442 2.935202 7.200211 2.658896 2.417762 5.907899 4.879720 4.504099 4.680920 3.834048 2.615068 0.000000 2.801461 4.531620 7.549653 2.192329 4.049398 2.728413 2.832240 4.330861 4.167946 3.498771 1.106499 5.244910 4.734904 3.961591 2.176078 5.823091 5.501002 3.495847 6.313949 2.493658 3.311381 5.435839 4.114025 4.820451 4.842975 4.372225 3.798387 1.778833 0.000000 4.263681 7.660593 3.568532 4.393348 2.166522 3.494492 4.544575 2.669252 3.506899 4.524488 5.862598 1.109203 2.767591 5.262378 6.562573 2.176860 3.301381 6.523879 2.778831 5.147114 5.361073 2.306982 3.605505 3.205802 4.249696 3.758632 5.379830 6.538351 6.115059 0.000000 3.706658 6.107752 4.455844 3.242374 2.228356 2.808761 3.644670 2.854143 2.970951 2.919888 4.745526 1.104062 3.518015 3.672891 5.332329 2.184755 4.027102 5.039381 3.487821 4.515927 4.258916 3.040528 3.907615 2.363006 3.924034 2.043018 3.758638 5.323308 5.276182 1.770944 0.000000 2.801478 7.549672 4.531608 4.049400 2.192327 2.728419 4.330858 2.832228 4.167936 5.244903 4.734910 3.498764 1.106499 5.823088 5.501021 3.961601 2.176081 6.313984 3.495857 4.114023 5.435836 3.311364 2.493640 4.820443 4.842964 5.276150 6.115056 5.626761 4.268963 3.798358 4.372227 0.000000 3.900596 8.440871 3.772818 4.774430 2.161083 3.488387 4.839882 2.576603 4.096592 5.650632 5.862752 2.838347 1.109083 6.360942 6.682449 3.461347 2.177474 7.200229 2.935231 4.879729 5.907901 2.417759 2.658904 4.504094 4.680923 5.323267 6.538335 6.675206 5.626764 2.615020 3.834022 1.778833 0.000000 2.747085 3.081918 5.537501 2.884676 3.879430 2.834765 4.342763 5.009093 4.897485 2.191429 3.378765 3.696641 4.870266 1.108635 2.880102 3.435433 4.807537 2.147595 4.545283 5.063176 4.728549 5.757299 5.643666 4.640030 5.972208 2.545130 3.098115 4.114008 4.157132 4.788540 3.397155 5.278320 5.785040 0.000000 4.364383 2.559754 6.971807 3.569270 5.109664 4.146301 4.749494 5.910905 5.351430 2.201214 3.987244 4.738626 6.351661 1.103759 3.501199 4.714421 6.457468 2.156529 6.044447 5.638504 4.730082 6.618670 6.643918 4.860425 6.304053 2.514420 2.523793 4.291004 5.010720 5.732205 4.047417 6.791633 7.160937 1.790167 0.000000 3.953800 2.571266 8.575325 3.583120 5.840748 4.291767 4.690233 6.457687 6.087062 3.934186 2.202335 6.595553 6.614619 3.496728 1.104051 6.757127 6.933314 2.149638 7.440609 4.751130 4.757714 7.532910 6.498112 6.389938 6.866107 5.014317 4.031330 2.446024 2.581508 7.642360 6.414971 6.333564 7.634600 3.887415 4.285870 0.000000 2.370664 3.045361 6.858586 2.996145 4.580700 3.058900 4.410061 5.528778 5.529638 3.482979 2.168842 5.286301 5.163039 2.904830 1.106849 5.225297 5.259643 2.130302 5.759495 4.550316 4.849327 6.539403 5.638724 5.809149 6.469543 4.381959 4.064424 3.069496 2.419559 6.348801 5.313695 4.972950 6.239971 2.776242 3.884184 1.793939 0.000000 4.364414 6.971855 2.559737 5.109689 3.569268 4.146321 5.910916 4.749485 5.351427 4.738640 6.351693 2.201208 3.987232 4.714460 6.457510 1.103759 3.501203 6.044525 2.156527 6.643929 6.618682 4.730063 5.638494 4.860423 6.304046 4.047402 5.732206 7.160974 6.791653 2.523776 2.514419 5.010718 4.290963 3.925087 4.923704 7.546455 6.071086 0.000000 2.747143 5.537496 3.081938 3.879444 2.884702 2.834799 5.009102 4.342779 4.897485 3.696609 4.870291 2.191431 3.378811 3.435408 4.807563 1.108635 2.880163 4.545327 2.147590 5.643689 5.757297 4.728560 5.063203 4.640015 5.972209 3.397082 4.788502 5.785063 5.278348 3.098116 2.545121 4.157195 4.114034 2.478073 3.925006 5.876180 4.320306 1.790163 0.000000 2.370677 6.858608 3.045386 4.580712 2.996163 3.058914 5.528786 4.410069 5.529651 5.286311 5.163042 3.483014 2.168843 5.225312 5.259659 2.904887 1.106848 5.759563 2.130295 5.638726 6.539413 4.849338 4.550309 5.809170 6.469552 5.313685 6.348815 6.239974 4.972930 4.064441 4.382008 2.419553 3.069493 4.320302 6.071077 6.153407 4.421655 3.884242 2.776359 0.000000 3.953809 8.575332 2.571250 5.840747 3.583117 4.291767 6.457685 4.690227 6.087056 6.595537 6.614619 3.934174 2.202331 6.757117 6.933326 3.496732 1.104052 7.440656 2.149638 6.498112 7.532907 4.757705 4.751121 6.389932 6.866102 6.414928 7.642346 7.634598 6.333555 4.031297 5.014311 2.581511 2.446012 5.876157 7.546415 7.835577 6.153409 4.285856 3.887473 1.793936 0.000000 C16H22O3 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 0 240.16939999999988 AuxInfo=1/0/N:9,14,15,16,17,7,8,10,11,12,13,18,19,6,4,5,2,3,1/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.1,18.1,19.1/rA:41O1O1O1CCC3CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s2s14s15;s3s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5862817 0.2772459 0.2292316 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= 12561 NPrTT= 63300 LenC2= 11666 LenP2D= 38462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.32D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.032745858000 -847.176363685451 -0.143617827452 -847.302505774600 -0.126142089149 -846.514209671119 0.788296103481 -847.396806182427 -0.882596511308 -847.460534448029 -0.063728265602 -847.467048654579 -0.006514206550 -847.467106960909 -0.000058306330 -847.467112918323 -0.000005957415 -847.467467991944 -0.000355073621 -847.467466410571 0.000001581373 -847.467469016925 -0.000002606354 -847.467469237989 -0.000000221064 -847.467469253636 -0.000000015647 -847.467469253904 -0.000000000267 -847.467469254004 -0.000000000100 -847.467469254006 -0.000000000002 -847.467469254 17 8.432034456830e+02 -5.069492053771e+03 1.831092004910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502019. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.07D+02 3.37D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 6.61D+01 2.08D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 8.51D-02 2.34D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 4.73D-05 5.38D-04. 66 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.01D-09 4.54D-06. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.21D-13 4.16D-08. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 2.65D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 564 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.686 0.000 164.559 0.000 1.023 145.216 309.872 0.001 279.462 -0.001 -5.482 264.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4229.600S Mon Jan 8 22:39:15 2018 -18.77537 -18.75350 -18.75350 -10.00488 -9.98726 -9.98726 -9.94207 -9.94205 -9.92607 -9.92607 -9.91664 -9.91663 -9.91490 -9.91489 -9.91442 -9.91173 -9.91173 -9.90094 -9.90094 -0.97198 -0.94788 -0.94785 -0.79425 -0.77460 -0.73539 -0.69686 -0.69561 -0.68987 -0.67299 -0.60822 -0.59318 -0.58514 -0.57742 -0.54496 -0.53941 -0.49736 -0.48558 -0.45467 -0.44340 -0.42561 -0.42136 -0.41929 -0.41793 -0.41141 -0.40907 -0.40162 -0.40029 -0.39474 -0.38187 -0.37102 -0.36132 -0.35641 -0.35502 -0.35179 -0.34300 -0.34052 -0.33805 -0.33495 -0.32059 -0.32029 -0.31664 -0.31649 -0.30168 -0.30043 -0.29045 -0.28665 -0.28589 -0.28105 -0.21208 -0.19577 -0.19374 -0.09216 -0.06706 -0.06124 0.05291 0.05459 0.06943 0.08064 0.08182 0.09043 0.09073 0.10199 0.10668 0.10878 0.11073 0.11838 0.11978 0.12110 0.13333 0.13607 0.13882 0.14202 0.14978 0.15250 0.15535 0.16475 0.16710 0.17186 0.17869 0.17930 0.18399 0.18456 0.19011 0.19703 0.20364 0.20831 0.21061 0.22010 0.22571 0.22849 0.23057 0.24590 0.24710 0.26118 0.26692 0.26735 0.27449 0.27799 0.28868 0.29957 0.31387 0.32029 0.32649 0.32787 0.33600 0.34441 0.34845 0.36205 0.36407 0.36451 0.36800 0.38360 0.38394 0.39922 0.40113 0.42042 0.42552 0.42788 0.43182 0.43791 0.45666 0.46095 0.46272 0.46699 0.47842 0.49313 0.49836 0.50555 0.50865 0.52202 0.53412 0.53731 0.55711 0.56144 0.57321 0.57891 0.59134 0.62129 0.63833 0.65297 0.66052 0.69399 0.70041 0.73498 0.74157 0.76396 0.78227 0.78995 0.79856 0.82948 0.84244 0.85491 0.87596 0.87800 0.88159 0.90555 0.90620 0.91567 0.92771 0.95483 0.97662 0.98987 0.99098 1.00804 1.01115 1.01466 1.06646 1.07387 1.09246 1.09341 1.10660 1.11092 1.12923 1.13672 1.16477 1.16611 1.17284 1.19218 1.19408 1.22892 1.27146 1.28300 1.28815 1.30396 1.32735 1.33153 1.35169 1.36577 1.40765 1.44632 1.48189 1.49670 1.65565 1.66008 1.78112 22.38936 22.43751 22.47067 22.56438 22.57091 22.59738 22.60863 22.61942 22.63974 22.64908 22.66437 22.66554 22.67887 22.68574 22.69784 22.72506 41.53660 41.53767 41.57804 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 O O O 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 -0.207593 -0.202681 -0.202681 0.287621 0.287616 0.029373 -0.474028 -0.474024 -0.457358 -0.482086 -0.482431 -0.482079 -0.482424 -0.517160 -0.526060 -0.517156 -0.526053 0.197053 0.197043 0.211596 0.216507 0.216507 0.211595 0.214598 0.216537 0.217897 0.224980 0.220655 0.221095 0.224978 0.217897 0.221095 0.220654 0.234067 0.245436 0.235251 0.274510 0.245436 0.234061 0.274505 0.235252 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 O O O C C C C C C C C C C C C C C C C -0.207593 -0.202681 -0.202681 0.287621 0.287616 0.029373 -0.045926 -0.045922 -0.026223 -0.039209 -0.040681 -0.039205 -0.040675 -0.037657 -0.016298 -0.037658 -0.016296 0.197053 0.197043 0.00000 3.83841296e-06 2.53113040e+00 -1.39871415e-01 1.91685652e+02 1.81382245e-04 1.64558672e+02 -8.25058852e-05 1.02333975e+00 1.45215589e+02 -19.1490 -13.4120 -0.0005 -0.0003 -0.0001 2.2259 32.2622 51.0870 56.7241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8694 51.0859 56.7241 62.2794 125.2334 136.2457 150.4318 193.7360 211.6845 228.2617 245.1291 267.6686 285.5694 313.7909 337.5731 348.7625 371.4816 409.0921 412.9890 421.4020 432.8817 463.3776 473.9233 489.6762 490.0173 541.3314 552.0885 603.9824 674.8445 676.7112 729.2465 729.5703 741.4608 748.0633 751.2449 793.3807 831.5107 848.8824 895.5653 904.0463 915.3579 930.1545 940.9814 945.9977 951.5468 980.9242 1004.2965 1026.5784 1032.4928 1035.5328 1039.8299 1082.3646 1091.8198 1099.9616 1124.5064 1126.8702 1129.4230 1133.4091 1136.7161 1150.4324 1176.7450 1198.4918 1210.8866 1226.2046 1232.2792 1248.0292 1261.6659 1261.8319 1275.5987 1287.3093 1294.9430 1295.6781 1319.1575 1326.6071 1328.0451 1332.2240 1339.3284 1340.5827 1348.5713 1352.5248 1354.6965 1433.1301 1434.6997 1445.1260 1449.2129 1452.7214 1456.0012 1460.5823 1469.9670 1474.1103 1476.4474 1482.1572 1574.8507 1635.0368 1636.4656 2961.6771 2962.8520 2974.4972 2974.8316 2978.9596 2979.7019 2986.2518 2986.8317 2987.7393 2998.4080 2998.6432 3020.1369 3025.7309 3038.2439 3038.6217 3044.7637 3049.6208 3058.1901 3072.7429 3073.0680 3075.3725 3075.6319 9.5684 3.4069 9.8439 5.5356 4.4198 3.3154 3.7691 3.2152 2.5013 2.0216 2.3356 2.5368 2.9284 2.7833 3.0165 3.7438 1.9725 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