Gaussian 09 GINC-KIMIK2023 CBGUSER 000029347 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.6510999999998 0 1 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:46ClO1ONCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s4s7;s8;s4;s2s4;s3s14;s15;s17;s17;s18;s19;s1s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29664.inp" -scrdir="/scratch/" chk=000029347.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029347 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 15 16 44 12 14 15 7 9 10 23 8 9 11 24 8 12 25 13 26 27 28 11 29 30 31 32 33 34 35 36 37 16 38 39 17 40 41 18 19 20 42 21 43 22 45 22 46 1.7206 1.2306 1.4215 0.9722 1.4334 1.4713 1.4099 1.5483 1.5312 1.5383 1.0924 1.5499 1.5306 1.5405 1.0921 1.5513 1.5215 1.0974 1.5261 1.0971 1.0955 1.0944 1.5353 1.0907 1.0966 1.0959 1.0945 1.0948 1.0948 1.0946 1.0949 1.0951 1.5203 1.0932 1.0919 1.4714 1.0932 1.0945 1.3862 1.3864 1.3949 1.0863 1.3949 1.0865 1.395 1.0871 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 16 12 12 14 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 27 5 5 5 11 11 29 6 6 6 10 10 31 4 4 4 7 7 33 8 8 8 35 35 36 4 4 4 16 16 38 2 2 4 3 3 3 14 14 40 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 44 14 15 15 9 10 23 10 23 23 9 11 24 11 24 24 8 12 25 12 25 25 7 13 26 13 26 26 6 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 4 17 17 14 40 41 40 41 41 18 19 19 20 42 42 21 43 43 22 45 45 22 46 46 20 21 21 107.6218 116.4544 120.1759 123.3696 100.666 112.0693 113.7415 101.0805 114.5043 113.4497 103.105 108.1513 114.3335 101.1974 115.5165 113.2478 102.7034 115.338 107.96 113.312 107.6723 109.3893 102.3727 112.4175 110.4468 112.0485 111.6471 107.9093 93.4435 113.2024 113.4473 113.1627 113.7379 109.2345 103.061 114.4818 110.2225 112.1954 109.6031 107.232 102.9843 110.831 112.7031 110.0977 112.1306 108.0648 111.2393 110.4005 109.4424 110.6868 110.3957 104.4665 112.1484 110.4162 110.4588 107.7661 107.9447 107.9595 110.6804 109.7969 110.6168 111.4009 108.2377 106.0018 124.5986 116.2621 119.1338 108.7479 109.3384 107.7529 113.8092 109.7587 107.2641 119.3754 119.3914 121.2332 119.3864 121.0541 119.5595 119.3878 121.0167 119.5955 120.0049 119.1933 120.8018 119.996 119.1964 120.8076 120.0078 120.0004 119.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 44 44 44 14 14 14 15 15 15 12 12 12 15 15 15 12 12 14 14 9 9 9 10 10 10 23 23 23 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 9 9 9 11 11 11 24 24 24 8 8 8 11 11 11 24 24 24 8 8 8 9 9 9 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 8 8 8 25 25 25 6 6 6 7 7 7 26 26 26 5 5 5 29 29 29 30 30 30 4 4 4 38 38 38 39 39 39 2 2 4 4 15 15 19 19 15 15 18 18 17 17 42 42 17 17 43 43 18 18 45 45 19 19 46 46 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 14 40 41 7 33 34 7 33 34 16 38 39 16 38 39 2 17 2 17 8 12 25 8 12 25 8 12 25 6 27 28 6 27 28 6 27 28 11 29 30 11 29 30 11 29 30 7 13 26 7 13 26 7 13 26 5 27 28 5 27 28 5 27 28 10 31 32 10 31 32 10 31 32 6 13 26 6 13 26 6 13 26 4 33 34 4 33 34 4 33 34 35 36 37 35 36 37 35 36 37 6 31 32 6 31 32 6 31 32 3 40 41 3 40 41 3 40 41 18 19 18 19 20 42 20 42 21 43 21 43 22 45 22 45 22 46 22 46 1 21 1 21 1 20 1 20 -61.146 63.6683 179.9386 60.0654 -176.6422 -62.1905 -119.9974 3.295 117.7467 59.9405 -63.4538 179.9018 -119.9944 116.6112 -0.0332 0.0037 179.1172 179.9363 -0.9501 40.6554 164.4066 -72.9353 -66.0462 57.705 -179.6369 163.6057 -72.6432 50.015 -58.0925 -175.1268 59.6615 57.1519 -59.8824 174.9059 179.4897 62.4554 -62.7563 69.9528 -52.1706 -173.1431 -36.4812 -158.6046 80.4229 -159.5494 78.3272 -42.6453 -31.0928 89.3202 -150.0947 75.5345 -164.0525 -43.4674 -157.2987 -36.8858 83.6994 54.9307 171.9983 -62.5809 -56.9175 60.1501 -174.4291 -179.6249 -62.5573 62.8635 -72.0636 170.224 48.9702 35.8835 -81.8289 156.9173 160.1454 42.433 -78.8208 -5.7889 -126.4574 112.365 -130.8767 108.4548 -12.7228 108.0125 -12.656 -133.8336 59.8335 -63.295 -178.4639 177.8017 54.6732 -60.4956 -62.0597 174.8118 59.6429 -56.5732 63.6276 -177.0303 58.0818 178.2825 -62.3753 -178.6094 -58.4086 60.9336 0.3726 118.6003 -121.0508 124.0218 -117.7505 2.5985 -116.9695 1.2582 121.6072 59.2602 -62.8802 176.9096 -178.2764 59.5832 -60.627 -62.1161 175.7435 55.5333 -90.8146 89.106 89.9991 -90.0803 179.9282 -0.0179 0.0091 -179.9369 -179.9158 0.1157 0.0032 -179.9653 -0.0191 179.9951 179.9277 -0.058 -0.0056 -179.9738 179.9634 -0.0049 179.9646 0.0169 -0.0499 -179.9976 -179.9522 -0.0044 0.0156 179.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 14800 LenP2D= 46795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.17D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00332 0.00363 0.00412 0.00462 0.00753 0.00914 0.01170 0.01257 0.01373 0.01677 0.02022 0.02150 0.02155 0.02157 0.02158 0.02180 0.02195 0.02217 0.02242 0.02385 0.02558 0.02891 0.03172 0.03940 0.04037 0.04131 0.04313 0.04431 0.04594 0.04696 0.04813 0.04967 0.05123 0.05158 0.05384 0.05480 0.05504 0.05517 0.05527 0.05583 0.05692 0.05814 0.05927 0.06315 0.06762 0.06838 0.06906 0.07329 0.07378 0.07485 0.08949 0.09156 0.09413 0.09669 0.09986 0.10920 0.11202 0.11729 0.13110 0.13479 0.14349 0.14761 0.15829 0.15948 0.15988 0.16001 0.16003 0.16019 0.16119 0.16634 0.16923 0.18862 0.22031 0.22571 0.22677 0.23192 0.23367 0.23785 0.24233 0.24830 0.24997 0.25160 0.25445 0.25664 0.26557 0.27142 0.27451 0.27931 0.28643 0.29182 0.30111 0.30243 0.31760 0.33329 0.33880 0.34041 0.34074 0.34138 0.34177 0.34235 0.34253 0.34261 0.34279 0.34293 0.34301 0.34320 0.34356 0.34425 0.34507 0.34561 0.34586 0.34674 0.35151 0.35160 0.35178 0.35269 0.35373 0.35998 0.36759 0.40886 0.42226 0.42482 0.43118 0.46441 0.46596 0.46886 0.47818 0.48327 0.52843 0.62772 0.86072 RFO step: Lambda=-1.91019789D-07. 1 2 3 0.00113245 0.00000101 0.00000000 0.00000069 0.00000010 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 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0.00022 -0.00005 -0.00025 0.00008 -0.00016 -0.00037 -0.00004 0.00010 -0.00010 0.00023 -0.00143 -0.00138 -0.00147 -0.00128 -0.00122 -0.00132 -0.00148 -0.00143 -0.00152 0.00003 0.00018 0.00022 0.00009 0.00024 0.00027 0.00015 0.00031 0.00034 -0.00229 -0.00225 -0.00201 -0.00288 -0.00284 -0.00260 -0.00267 -0.00263 -0.00239 0.00098 0.00068 0.00080 0.00050 -0.00014 -0.00017 0.00016 0.00013 0.00015 0.00029 -0.00015 -0.00001 -0.00010 -0.00008 -0.00007 -0.00005 0.00008 0.00005 -0.00007 -0.00009 -0.00002 0.00003 -0.00004 0.00000 0.00003 -0.00002 0.00005 0.00001 3.44683 2.41184 2.77590 1.87574 2.81851 2.79432 2.64869 2.95352 2.94555 2.94524 2.08552 2.95857 2.94613 2.94402 2.08546 2.99166 2.91838 2.10039 2.91442 2.09726 2.08784 2.08949 2.97460 2.08285 2.08936 2.08929 2.08947 2.08259 2.09637 2.09114 2.09007 2.09294 2.92392 2.09428 2.07726 2.85963 2.09738 2.08296 2.68451 2.68427 2.67066 2.07205 2.66406 2.06799 2.65905 2.06677 2.66294 2.06664 1.88756 2.04001 2.05749 2.17574 1.74362 1.94086 1.98102 1.76795 2.02571 1.98141 1.78706 1.88919 1.97603 1.76732 2.03060 1.99105 1.80276 2.05735 1.87136 1.95731 1.87016 1.89466 1.78757 1.98817 1.90485 1.97206 1.91614 1.89243 1.64385 1.97363 1.98255 1.97121 1.98546 1.89916 1.80194 1.96409 1.91146 1.98688 1.93530 1.86452 1.79901 1.93410 1.95021 1.94161 1.96465 1.87521 2.00404 1.85879 1.89499 1.92951 1.89254 1.88012 1.94000 1.94245 1.94410 1.87993 1.87711 1.87714 1.96018 1.91503 1.90139 1.89458 1.91982 1.87073 2.11143 2.06847 2.10324 1.96068 1.92731 1.83666 1.93372 1.91302 1.88873 2.17288 2.02787 2.07655 2.10302 2.10759 2.07248 2.11286 2.07381 2.09634 2.07722 2.10187 2.10408 2.06936 2.10955 2.10421 2.07857 2.07790 2.12668 -1.05971 1.10861 -3.14021 1.11264 -3.02879 -1.00853 -1.88505 0.25671 2.27697 1.22505 -0.88378 -2.92681 -2.07126 2.10310 0.06007 0.01488 -3.13802 -2.97058 0.15971 0.69960 2.86858 -1.27234 -1.15603 1.01295 -3.12797 2.86756 -1.24664 0.89562 -1.01330 -3.05763 1.04992 0.97915 -1.06518 3.04237 3.13332 1.08899 -1.08664 1.22477 -0.92504 -2.99608 -0.61484 -2.76465 1.44749 -2.79903 1.33435 -0.73670 -0.54790 1.58759 -2.57803 1.30973 -2.83797 -0.72041 -2.74807 -0.61259 1.50497 0.96600 3.01233 -1.09483 -0.98439 1.06194 -3.04522 3.13023 -1.10663 1.06939 -1.24536 2.95918 0.86847 0.62593 -1.45272 2.73976 2.82109 0.74244 -1.34827 -0.09334 -2.23972 1.92865 -2.32634 1.81047 -0.30435 1.87948 -0.26690 -2.38172 1.11641 -0.98683 -3.04427 -3.07691 1.10304 -0.95441 -1.01400 -3.11724 1.10850 -0.92739 1.16808 -3.02040 1.10315 -3.08457 -0.98986 -3.05184 -0.95638 1.13833 -0.00672 2.06671 -2.11069 2.12791 -2.08185 0.02393 -2.05233 0.02109 2.12687 0.96704 -1.19774 3.00228 3.08759 0.92282 -1.16034 -1.15379 2.96462 0.88146 -2.32351 0.70015 0.82911 -2.43041 3.04173 -0.08440 0.02113 -3.10501 -3.06965 0.05215 -0.03913 3.08267 0.00842 -3.12795 3.13486 -0.00151 0.02676 -3.12689 -3.09478 0.03476 3.12956 -0.02134 -0.01726 3.11503 3.13620 0.00391 0.00663 -3.12567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000016 0.005993 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.756598e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 15 16 44 12 14 15 7 9 10 23 8 9 11 24 8 12 25 13 26 27 28 11 29 30 31 32 33 34 35 36 37 16 38 39 17 40 41 18 19 20 42 21 43 22 45 22 46 1.824 1.2764 1.469 0.9925 1.4915 1.4787 1.4015 1.5629 1.5587 1.5586 1.1036 1.5656 1.559 1.5579 1.1036 1.5831 1.5444 1.1114 1.5422 1.1098 1.1048 1.1057 1.5741 1.1022 1.1056 1.1056 1.1057 1.102 1.1093 1.1066 1.106 1.1075 1.547 1.1082 1.0992 1.5131 1.1099 1.1022 1.4206 1.4205 1.4132 1.0964 1.4097 1.0943 1.4071 1.0937 1.4092 1.0936 -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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 16 12 12 14 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 27 5 5 5 11 11 29 6 6 6 10 10 31 4 4 4 7 7 33 8 8 8 35 35 36 4 4 4 16 16 38 2 2 4 3 3 3 14 14 40 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 44 14 15 15 9 10 23 10 23 23 9 11 24 11 24 24 8 12 25 12 25 25 7 13 26 13 26 26 6 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 4 17 17 14 40 41 40 41 41 18 19 19 20 42 42 21 43 43 22 45 45 22 46 46 20 21 21 108.142 116.8825 117.8885 124.6554 99.8958 111.2091 113.5098 101.2956 116.0602 113.525 102.3892 108.2381 113.2186 101.2619 116.3458 114.0811 103.2896 117.8919 107.226 112.1425 107.1467 108.546 102.421 113.9012 109.1409 112.9887 109.7941 108.4339 94.1882 113.0806 113.5906 112.9421 113.7603 108.8113 103.2452 112.5259 109.524 113.8504 110.8844 106.8206 103.0749 110.8096 111.7464 111.2433 112.5697 107.4401 114.8225 106.489 108.5676 110.5581 108.4384 107.7339 111.1485 111.2984 111.3962 107.7097 107.5472 107.5502 112.3105 109.7349 108.9412 108.5793 109.9667 107.1763 120.9791 118.4977 120.52 112.3164 110.4247 105.232 110.8223 109.6052 108.2142 124.5084 116.1803 118.9761 120.4956 120.7617 118.7369 121.0592 118.815 120.116 119.0155 120.4273 120.5565 118.5654 120.8669 120.5641 119.0925 119.055 121.8504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 44 44 44 14 14 14 15 15 15 12 12 12 15 15 15 12 12 14 14 9 9 9 10 10 10 23 23 23 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 9 9 9 11 11 11 24 24 24 8 8 8 11 11 11 24 24 24 8 8 8 9 9 9 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 8 8 8 25 25 25 6 6 6 7 7 7 26 26 26 5 5 5 29 29 29 30 30 30 4 4 4 38 38 38 39 39 39 2 2 4 4 15 15 19 19 15 15 18 18 17 17 42 42 17 17 43 43 18 18 45 45 19 19 46 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 14 40 41 7 33 34 7 33 34 16 38 39 16 38 39 2 17 2 17 8 12 25 8 12 25 8 12 25 6 27 28 6 27 28 6 27 28 11 29 30 11 29 30 11 29 30 7 13 26 7 13 26 7 13 26 5 27 28 5 27 28 5 27 28 10 31 32 10 31 32 10 31 32 6 13 26 6 13 26 6 13 26 4 33 34 4 33 34 4 33 34 35 36 37 35 36 37 35 36 37 6 31 32 6 31 32 6 31 32 3 40 41 3 40 41 3 40 41 18 19 18 19 20 42 20 42 21 43 21 43 22 45 22 45 22 46 22 46 1 21 1 21 1 20 1 -60.9454 63.3099 -180.1334 63.825 -173.4635 -57.7078 -107.9005 14.8111 130.5667 70.1631 -50.7071 -167.76 -118.7326 120.3971 3.3442 0.884 -179.7743 -170.1383 9.2034 40.1012 164.3789 -72.8776 -66.217 58.0606 -179.1958 164.3099 -71.4124 51.3311 -58.0668 -175.1998 60.15 56.0963 -61.0367 174.3131 179.5167 62.3837 -62.2665 70.1722 -53.012 -171.6616 -35.2241 -158.4083 82.942 -160.3627 76.4531 -42.1966 -31.3762 90.9696 -147.7032 75.0578 -162.5964 -41.2692 -157.4371 -35.0913 86.2359 55.3442 172.5918 -62.7335 -56.3998 60.8477 -174.4776 179.3453 -63.4072 61.2675 -71.3528 169.5563 49.7685 35.8618 -83.2292 156.983 161.6388 42.5478 -77.24 -5.3672 -128.3305 110.4884 -133.3238 103.7129 -17.4682 107.6694 -15.2939 -136.475 63.9684 -56.5267 -174.4284 -176.2843 63.2206 -54.6811 -58.1041 -178.5991 63.4991 -53.0534 67.005 -172.9717 63.2788 -176.6628 -56.6395 -174.7728 -54.7144 65.309 -0.3866 118.4029 -120.9463 121.9153 -119.2952 1.3556 -117.5988 1.1907 121.8415 55.5381 -68.4966 172.133 177.0712 53.0365 -66.3339 -65.9542 170.0111 50.6407 -133.1834 40.0769 47.4588 -139.2809 174.2869 -4.8258 1.2014 -177.9112 -175.8865 2.9711 -2.2333 176.6243 0.4881 -179.2141 179.6185 -0.0837 1.5286 -179.1607 -177.3142 1.9965 179.3113 -1.2242 -0.9869 178.4777 179.6896 0.2249 0.3768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6510999999998 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5.292641 4.199752 4.740132 5.386973 6.595574 6.090587 3.752632 3.031568 4.426724 5.603343 4.192846 0.000000 5.936408 3.895275 2.814529 2.109558 4.539744 6.434374 4.051358 5.556555 5.794037 5.493321 6.674750 3.442972 6.090133 1.099242 2.635716 2.182437 2.510637 2.459769 3.608105 3.516666 4.393666 4.331507 3.983768 7.437830 3.731456 5.923854 6.533225 5.746241 5.194024 6.000024 7.595456 7.004972 4.196851 3.799151 6.142561 7.162825 5.709320 1.776519 0.000000 8.692075 5.058157 2.127859 2.858643 4.989505 5.872756 3.630426 4.462601 5.835178 5.969012 6.504612 2.956845 4.386668 2.201307 4.148453 1.109854 4.865513 4.738973 6.200193 5.978676 7.193550 7.074960 5.089568 6.631028 3.190616 4.631021 6.877831 5.618463 5.729655 6.878983 7.577933 6.547404 3.893742 2.304067 4.702290 5.291675 3.550847 2.476801 3.102050 0.000000 7.671946 5.655322 2.055197 3.450446 5.859871 7.166982 4.796101 5.917680 6.797411 6.964043 7.765421 4.182916 5.878127 2.180038 4.488769 1.102243 4.648293 4.137664 5.928880 5.095479 6.633551 6.254814 5.623968 7.988932 4.185522 6.227006 7.740731 6.485312 6.722451 7.711029 8.792196 7.947896 5.124301 3.852867 5.960311 6.859584 5.120838 2.541412 2.457492 1.792057 0.000000 4.958784 3.938124 2.263739 3.016393 6.133034 7.900704 5.536636 6.893974 7.558127 6.655992 7.840304 4.361153 7.547294 2.814129 2.856353 2.958972 2.193950 1.096439 3.449351 2.165513 3.932794 3.418175 5.723578 8.934694 5.519431 6.914766 8.306342 7.702101 6.000394 7.185629 8.800065 7.898042 4.726333 4.514985 7.862597 8.518439 7.027202 3.870975 2.313763 3.949942 3.339889 0.000000 4.969528 2.611830 5.972133 3.875071 4.821483 6.894661 5.401862 6.748757 6.278006 4.677424 6.216086 4.847666 8.003271 4.632398 2.646436 5.939007 2.171097 3.433891 1.094316 3.919650 2.175552 3.420372 4.171977 7.979086 5.845593 6.878593 6.482715 6.857972 4.095577 4.523731 6.756568 6.538497 4.667471 5.794386 8.202747 8.912748 8.087497 5.093715 4.203343 6.615882 6.564206 4.349307 0.000000 7.324731 3.995832 0.992543 2.598518 5.679915 6.850801 4.577381 5.547813 6.926146 6.176752 6.953212 3.202702 5.999991 2.687461 3.180618 2.012762 3.653402 3.301468 5.060606 4.541577 5.953490 5.715998 5.697548 7.759622 4.639171 5.355283 7.865058 7.050066 5.530415 7.008197 8.025967 6.788446 3.602080 2.804882 6.543102 6.829032 5.305694 3.667218 3.131355 2.403969 2.881356 2.402325 5.627097 0.000000 2.923662 5.700828 4.513985 5.283812 8.091815 10.081988 7.771327 9.224528 9.537336 8.567995 9.920228 6.722012 9.914948 4.948531 4.771440 5.181941 3.452759 2.181504 3.919577 1.093679 3.449620 2.177327 7.456859 11.148934 7.698304 9.306298 10.138967 9.671563 7.914595 8.870505 10.783003 10.058798 7.016105 6.986456 10.122673 10.923625 9.431236 5.835395 4.066155 6.257238 5.184269 2.494357 5.012859 4.799596 0.000000 2.924842 4.917027 7.147974 5.830464 7.153922 9.325505 7.684209 9.129353 8.558593 7.158334 8.713654 7.065479 10.273626 6.164982 4.673057 7.307303 3.457732 3.930156 2.182961 3.449364 1.093614 2.179217 6.341015 10.409115 7.934676 9.300715 8.705814 9.006894 6.615637 6.908393 9.210554 9.058309 7.004738 7.892806 10.388763 11.244215 10.253448 6.699761 5.362246 8.209675 7.661910 5.026293 2.520121 7.016311 4.348398 0.000000 0.5246174 0.1155325 0.1013476 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= 260 260 261 261 262 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 14625 LenP2D= 45996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.73D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1363.75714803493 -1363.71920281007 0.037945224857 -1364.06927961612 -0.350076806048 -1363.53835982428 0.530919791845 -1364.20167628473 -0.663316460447 -1364.25032950657 -0.048653221841 -1364.25582725317 -0.005497746606 -1364.25597976290 -0.000152509728 -1364.25600677814 -0.000027015240 -1364.25601295112 -0.000006172976 -1364.25649715440 -0.000484203283 -1364.25649770876 -0.000000554363 -1364.25649761170 0.000000097058 -1364.25649780148 -0.000000189771 -1364.25649783097 -0.000000029498 -1364.25649783165 -0.000000000678 -1364.25649783171 -0.000000000061 -1364.25649783177 -0.000000000059 -1364.25649783 18 1.359998640319e+03 -7.184747832675e+03 2.467418390399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32901541e+00 -3.55882810e-01 1.00321208e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043123786 0.005327497 0.015894276 -0.029512275 0.024481801 -0.050267481 0.021515784 -0.022503257 -0.007345192 0.035237307 0.009851592 -0.004437702 0.014225456 0.002195974 0.007691011 -0.012953978 0.001470220 -0.007550279 -0.002143521 0.005038543 -0.005938164 -0.008919108 -0.001961485 0.006908412 -0.002090479 -0.000091723 0.006931616 0.009704060 0.004066153 -0.002356793 -0.010315655 0.003296312 -0.004230998 -0.017712173 0.000237354 -0.006383455 -0.002507571 -0.002629473 -0.003345175 -0.002060493 0.007221007 0.003939464 -0.001758593 -0.023426051 0.034673398 -0.003555842 -0.000381297 0.013392103 -0.013194938 -0.012024037 0.008823937 0.010240641 -0.008341066 -0.004906247 0.002377264 0.010185534 0.008612444 0.009269787 -0.009460299 -0.007726161 0.000865842 0.012500717 0.008856615 -0.028162072 -0.003601660 -0.010057795 0.007740891 0.000613804 0.003089139 -0.007731762 -0.002316400 -0.000304646 0.001066575 -0.003913627 0.005740452 0.000540308 0.000859917 -0.007517059 -0.001272673 0.005040652 0.002352928 -0.001116142 -0.003344461 0.006026634 0.007556183 -0.001765702 -0.003912100 0.004512062 0.004242485 0.002520272 -0.005339845 0.004370756 -0.001158140 -0.003311838 -0.002206821 -0.005903623 0.003631593 0.006654476 -0.003246239 -0.005420598 -0.010418174 -0.001038292 0.000438719 0.001334246 0.007028751 -0.007179093 -0.002034924 -0.001507236 0.002199216 -0.007897872 -0.000385319 -0.005946548 0.001414979 0.007829012 0.006252628 0.002001596 -0.002822738 -0.012756222 0.000709436 0.002667101 0.003463035 -0.002725820 0.003399420 -0.001195594 -0.004052224 -0.002746861 -0.004506309 0.003111560 0.001421726 -0.001849497 0.007608515 -0.015792588 0.005221387 -0.002240917 -0.000392738 0.003330297 0.003502166 0.003474312 0.050267481 0.010693532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1364.28546485296 -1364.28555185409 -0.000087001128 -1364.28555057859 0.000001275500 -1364.28574141213 -0.000190833543 -1364.28574190846 -0.000000496329 -1364.28574177303 0.000000135426 -1364.28574204569 -0.000000272661 -1364.28574205520 -0.000000009511 -1364.28574205611 -0.000000000904 -1364.28574205632 -0.000000000215 -1364.28574205635 -0.000000000024 -1364.28574206 11 1.358375287139e+03 -7.090632753982e+03 2.421526447135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 -100.706046 -18.778022 -18.736713 -14.045049 -10.007610 -9.974537 -9.963737 -9.949930 -9.935136 -9.932854 -9.926208 -9.926095 -9.923744 -9.922721 -9.906158 -9.903297 -9.898044 -9.896980 -9.888628 -9.888266 -9.884671 -9.878096 -9.185066 -7.010778 -6.997187 -6.996724 -0.952276 -0.944198 -0.860900 -0.815014 -0.792677 -0.768040 -0.706884 -0.696807 -0.695274 -0.688602 -0.669884 -0.637104 -0.619606 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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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97459 1.01039 1.08814 0.92806 1.78324 1.80296 1.80132 0.22882 0.22727 0.22795 0.67501 0.92635 0.89938 0.59132 0.96245 0.95935 1.13251 0.85918 0.96879 0.87994 1.26846 1.07077 1.03810 0.41037 0.32869 0.32381 1.13236 0.85948 0.94724 0.90818 1.18652 1.25363 0.99416 0.44185 0.47925 0.23545 1.15924 0.83105 0.81783 0.71930 0.96763 1.04724 1.04713 0.11720 0.23022 0.21590 1.17438 0.81407 0.72419 0.58776 0.88154 0.84904 0.86740 0.13962 -0.00057 0.12117 1.17439 0.81408 0.72535 0.58495 0.90535 0.85163 0.83753 0.22789 0.02365 0.01708 1.17436 0.81402 0.72253 0.59049 0.85212 0.87753 0.87529 0.01310 0.04769 0.04706 1.17436 0.81408 0.72133 0.58979 0.83902 0.86015 0.90082 0.03880 0.02175 0.11742 1.17433 0.81414 0.72277 0.64648 0.84539 0.91635 0.88357 0.08892 0.30992 0.13133 1.17430 0.81421 0.72037 0.65092 0.87185 0.89425 0.88894 0.11985 0.18489 0.16880 1.17433 0.81420 0.72267 0.63858 0.85629 0.89238 0.89495 0.12227 0.19366 0.18227 1.17430 0.81411 0.72636 0.70718 0.76219 0.95451 0.92385 0.04962 0.24715 0.16828 1.17426 0.81427 0.72513 0.70787 0.90698 0.88760 0.90906 0.22951 0.19028 0.23490 1.17429 0.81420 0.73250 0.64805 0.96702 0.84228 0.83938 0.21476 0.05238 0.12673 1.17453 0.81397 0.78835 0.27675 0.89403 0.80024 0.79425 0.07485 0.11692 0.12971 1.17442 0.81427 0.74553 0.59813 0.87563 0.90275 0.80279 0.15967 0.11417 0.13035 1.17435 0.81391 0.75209 0.45708 0.88730 0.92245 0.79485 -0.07197 -0.21438 0.21838 1.17439 0.81395 0.75342 0.56847 0.90511 0.95201 0.75418 0.02375 0.17700 0.23769 1.17441 0.81398 0.75583 0.56470 0.91763 0.93398 0.75037 0.10035 0.14480 0.20649 1.17438 0.81408 0.75261 0.52542 0.92438 0.91653 0.77733 0.08843 0.04992 0.21675 1.17438 0.81409 0.75312 0.52559 0.90532 0.93236 0.78143 -0.00544 0.10565 0.22727 1.17453 0.81397 0.75360 0.64157 0.75661 0.95335 0.81571 -0.03191 -0.01499 0.23272 0.51894 0.24521 0.51850 0.25200 0.51935 0.27733 0.51902 0.27301 0.51492 0.25701 0.51615 0.26522 0.51230 0.21973 0.51606 0.26961 0.51640 0.25827 0.51588 0.27609 0.50723 0.21679 0.51631 0.26744 0.51139 0.26941 0.51107 0.26648 0.51106 0.28098 0.51284 0.25861 0.51329 0.22066 0.51559 0.28245 0.51472 0.25341 0.50744 0.18790 0.51117 0.21956 0.48501 0.15994 0.51119 0.22859 0.51117 0.23039 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 Cl O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.054470 -0.280621 -0.438122 -0.152741 -0.158593 -0.161891 -0.014200 -0.077525 -0.533204 -0.488379 -0.491611 -0.527537 -0.779856 -0.411603 0.136392 -0.317715 0.265955 -0.359968 -0.362522 -0.239816 -0.213743 -0.095145 0.235850 0.229505 0.203321 0.207969 0.228063 0.218630 0.267967 0.214332 0.225336 0.208033 0.275979 0.216256 0.219199 0.222446 0.207962 0.228546 0.266047 0.201967 0.231867 0.304662 0.269279 0.355045 0.260216 0.258440 0.00000 -1.37326431e+00 -6.63986041e-01 8.98247702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4905 -1.6877 2.2831 4.4994 -149.8434 -139.1494 -142.1121 2.2990 0.6925 1.5509 -6.1418 4.5523 1.5895 2.2990 0.6925 1.5509 -203.4891 30.1869 -25.8470 -34.3243 -15.8463 -21.2105 -42.7204 -24.1254 10.4217 -3.4764 -11570.9407 -2325.2038 -632.9955 -269.1821 -103.5042 -15.9383 -42.2928 -56.3926 12.6828 -2142.7787 -1977.9590 -471.1504 4.1214 6.4737 -52.0530 0 -1364.2857421 8.463E-9 3.005E-5 -4.5662779,3.3844934,1.1817845,1.7092697,0.5148473,1.153027 C01 [X(C18H24Cl1N1O2)] -1.3732643 -0.663986 0.8982477 @ -0.000023414 -0.000002628 -0.000008700 0.000016860 -0.000096163 -0.000015625 -0.000087225 -0.000087532 0.000063619 -0.000009286 -0.000053848 0.000030591 0.000004799 0.000039098 -0.000000891 0.000008130 -0.000011568 -0.000020316 -0.000034762 -0.000013622 -0.000044415 -0.000010209 -0.000011832 0.000049628 -0.000024290 0.000014276 0.000013346 0.000004911 -0.000013282 -0.000010394 -0.000004393 0.000025465 0.000002060 0.000047995 0.000035797 0.000007559 0.000001810 -0.000016473 0.000002464 0.000016911 0.000074655 0.000009290 -0.000019480 0.000139753 -0.000002778 0.000093580 -0.000085820 -0.000063159 -0.000006540 -0.000004618 -0.000014675 0.000050239 -0.000013594 0.000025884 0.000025922 0.000005639 0.000003304 -0.000043016 -0.000003951 -0.000005564 -0.000043145 0.000007125 -0.000012030 0.000082233 0.000008574 0.000007794 0.000013565 -0.000003637 0.000000436 -0.000006457 -0.000000775 -0.000002363 0.000012347 -0.000009643 0.000033035 0.000013462 -0.000008526 -0.000013407 0.000000352 0.000012854 -0.000005265 -0.000001830 0.000000436 -0.000000767 -0.000006889 -0.000022049 -0.000016555 -0.000004555 0.000012363 0.000007298 -0.000002467 0.000003402 -0.000010179 -0.000000063 -0.000016018 -0.000005848 -0.000032461 0.000009347 -0.000017455 -0.000012195 -0.000006568 0.000004449 0.000002419 0.000003827 0.000013074 -0.000004992 0.000007986 0.000007123 0.000002784 0.000005088 -0.000000931 -0.000036420 -0.000011855 -0.000009790 0.000001072 0.000024397 0.000010288 -0.000024011 0.000005541 0.000023044 0.000013059 0.000012341 0.000020821 -0.000013584 -0.000020055 -0.000017580 -0.000003267 0.000006259 -0.000006324 0.000023101 0.000057474 -0.000024250 0.000010871 -0.000003076 0.000006835 0.000008530 0.000005433 -0.000012680 297.6510999999998 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:46ClO1ONCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s4s7;s8;s4;s2s4;s3s14;s15;s17;s17;s18;s19;s1s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000029347 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6510999999998 0 1 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:46ClO1ONCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s4s7;s8;s4;s2s4;s3s14;s15;s17;s17;s18;s19;s1s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30809.inp" -scrdir="/scratch/" chk=000029347-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 000029347 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000047 0.060309 0.025308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.081382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1946.4452853295 276 636 276 86 86 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 46 46 46 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 0 297.6510999999998 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:46ClO1ONCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s4s7;s8;s4;s2s4;s3s14;s15;s17;s17;s18;s19;s1s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.766213 0.000000 7.183511 4.663085 0.000000 7.047134 2.331330 2.953488 0.000000 9.169357 3.697022 6.019078 3.243291 0.000000 11.356692 5.290127 7.282286 4.884463 2.283623 0.000000 9.323399 3.731537 4.910546 2.558060 1.562910 2.454307 0.000000 10.843242 4.825968 5.963934 3.949925 2.467079 1.565607 1.583117 0.000000 10.605263 5.214011 7.208905 4.642175 1.558665 1.559024 2.389441 2.434961 0.000000 9.443226 3.352321 6.716497 3.858331 1.558580 2.452375 2.575724 2.980424 2.410450 0.000000 10.962032 4.598482 7.534913 4.911891 2.455825 1.557866 3.021523 2.530756 2.409594 1.574072 0.000000 8.487315 2.765331 3.720619 1.491504 2.661966 3.693922 1.544371 2.595068 3.844055 3.161333 3.815722 0.000000 11.753744 6.128815 6.248685 4.811327 3.671996 2.605035 2.606121 1.542244 3.279450 4.462560 3.915427 3.561473 0.000000 6.933715 3.702235 2.505455 1.478731 3.934572 5.596753 3.156076 4.581450 5.122217 4.940177 5.947461 2.530958 5.052286 0.000000 6.147337 1.276399 3.660681 1.401535 3.716201 5.537001 3.518665 4.865969 5.258570 3.899391 5.182773 2.478802 5.958265 2.551068 0.000000 7.624515 4.712778 1.469034 2.513334 5.117603 6.382234 3.980122 5.096395 6.153345 6.087257 6.866228 3.167946 5.234195 1.547031 3.627765 0.000000 4.640595 2.400380 3.887171 2.531384 4.893747 6.906317 4.833953 6.280478 6.423488 5.159267 6.559794 3.885487 7.286001 3.018865 1.513149 4.048412 0.000000 4.109004 3.604545 3.286698 3.177395 6.000407 7.945978 5.683531 7.123917 7.483610 6.423261 7.747195 4.613295 7.933510 3.169806 2.596747 3.752637 1.420552 0.000000 4.103478 2.872481 5.300635 3.680664 5.298265 7.415981 5.625438 7.061674 6.797660 5.369336 6.886108 4.896958 8.195629 4.212608 2.490768 5.394461 1.420462 2.447599 0.000000 2.793287 4.758685 4.402092 4.555580 7.199810 9.241707 7.011864 8.488140 8.673545 7.603454 9.000636 6.008731 9.293033 4.406113 3.876762 4.927761 2.460248 1.413246 2.826095 0.000000 2.794456 4.233361 6.063543 4.919074 6.615289 8.781459 6.958369 8.430368 8.076707 6.728173 8.263598 6.227945 9.512092 5.204235 3.807884 6.270782 2.464013 2.836580 1.409746 2.461357 0.000000 1.823954 4.989870 5.668698 5.247452 7.438627 9.587278 7.538723 9.041665 8.909824 7.710744 9.204112 6.672876 9.980811 5.258833 4.324057 6.051344 2.816668 2.430280 2.423404 1.407090 1.409154 0.000000 8.348074 3.634812 5.924071 3.129567 1.103587 3.337278 2.244250 3.464539 2.271276 2.240574 3.443866 3.071732 4.518267 3.616196 3.446632 4.997914 4.349081 5.462008 4.615151 6.544176 5.842562 6.680459 0.000000 12.453247 6.359936 8.177679 5.924111 3.338532 1.103570 3.434538 2.243054 2.274969 3.447896 2.246730 4.673303 2.751352 6.565315 6.625312 7.243805 8.003584 9.020516 8.516908 10.325473 9.879545 10.686320 4.345653 0.000000 9.353653 4.466026 4.748420 2.793953 2.169520 3.082665 1.111436 2.186101 2.681432 3.514873 3.960620 2.170777 2.559394 2.825393 3.963205 3.564145 5.075300 5.744363 5.935275 7.022738 7.171887 7.624336 2.499619 3.910558 0.000000 10.998022 4.660056 5.920424 4.079598 3.144836 2.195952 2.219876 1.109797 3.352989 3.202128 2.607432 2.596881 2.166242 4.930550 4.875287 5.296413 6.363409 7.189482 7.188477 8.583526 8.580046 9.176062 4.156943 2.753071 3.009177 0.000000 10.938052 5.731358 8.158087 5.464089 2.236126 2.234731 3.410531 3.444919 1.104827 2.672272 2.667800 4.780160 4.291836 5.979113 5.888470 7.121596 6.960682 8.112528 7.127398 9.221908 8.353897 9.303994 2.686134 2.694430 3.719254 4.263837 0.000000 10.858505 5.883022 7.194608 4.894628 2.243094 2.245496 2.645016 2.724359 1.105711 3.429969 3.430298 4.180363 3.048051 5.061123 5.709769 5.985984 6.787279 7.708627 7.256588 8.879978 8.477329 9.197186 2.693477 2.694686 2.467753 3.798819 1.797517 0.000000 8.841822 2.409483 6.171696 3.385654 2.227135 3.250142 2.803184 3.366078 3.390114 1.102166 2.257315 2.800129 4.888202 4.680130 3.183877 5.767371 4.493520 5.760869 4.749829 6.952089 6.135330 7.088185 2.727730 4.258912 3.825287 3.296646 3.760407 4.327574 0.000000 9.404973 3.785230 7.517652 4.583283 2.191653 3.194920 3.525746 3.992230 2.831722 1.105615 2.222807 4.130821 5.416794 5.609126 4.394448 6.890208 5.447972 6.798019 5.370669 7.850088 6.641236 7.760297 2.481444 4.065410 4.337688 4.277023 2.661335 3.861989 1.772682 0.000000 11.621110 5.401124 8.605699 5.909110 3.207481 2.207510 4.029915 3.501193 2.849364 2.227371 1.105602 4.892562 4.747005 6.929661 6.068017 7.918706 7.372239 8.626438 7.535457 9.823500 8.871783 9.909493 4.065831 2.512661 4.891274 3.619198 2.676528 3.881422 2.992084 2.368896 0.000000 11.231161 4.590214 7.472911 5.060573 3.238181 2.219436 3.403280 2.707854 3.383064 2.244160 1.105696 3.838710 4.071300 6.220337 5.298566 6.971910 6.746241 7.879559 7.164228 9.171904 8.560850 9.449992 4.243168 2.731043 4.430702 2.310070 3.757909 4.320012 2.444257 2.991118 1.782604 0.000000 8.618757 2.244514 4.318977 2.090946 2.913654 3.745910 2.189702 2.870974 4.134584 2.824292 3.441296 1.102013 4.092618 3.426483 2.484159 4.062400 3.990544 4.868475 4.857460 6.240454 6.232517 6.797200 3.437167 4.723407 3.093454 2.529279 4.948489 4.709496 2.167725 3.792480 4.490283 3.245329 0.000000 9.043852 3.625456 3.312381 2.123412 3.578700 4.168516 2.167809 2.771845 4.523846 4.119303 4.491733 1.109322 3.334315 2.771366 3.253647 2.821935 4.549005 5.005689 5.716223 6.413926 6.983695 7.255965 4.053170 5.000598 2.506999 2.608147 5.546666 4.703682 3.774942 5.146534 5.595746 4.356572 1.785989 0.000000 11.865642 6.613594 6.660400 5.162120 3.704210 2.823620 2.896355 2.198741 3.031576 4.746893 4.311879 4.110909 1.106574 5.180859 6.334276 5.472267 7.554567 8.199353 8.397085 9.500576 9.663505 10.139184 4.402034 2.888370 2.515732 3.097241 3.976746 2.451839 5.337418 5.570010 5.023056 4.710137 4.774285 4.020433 0.000000 12.781476 6.924464 7.133788 5.786239 4.507477 2.933578 3.570653 2.200210 3.918283 5.064288 4.196206 4.442811 1.106015 6.110771 6.877827 6.205613 8.259001 8.925601 9.155021 10.303180 10.497416 10.993782 5.441564 2.687860 3.651122 2.486673 4.806390 3.759510 5.508296 6.000301 4.898034 4.201937 4.803546 4.144366 1.786721 0.000000 11.483038 6.137897 5.488003 4.553477 4.209098 3.563927 2.848078 2.202598 4.125420 5.070740 4.722482 3.404164 1.107539 4.631571 5.816469 4.512363 7.081310 7.547084 8.136781 8.907823 9.409002 9.728413 4.934334 3.829386 2.626441 2.557744 5.195283 3.835529 5.310442 6.082567 5.652229 4.758881 4.068974 2.867699 1.786098 1.785681 0.000000 7.628174 4.287699 3.441424 2.126393 3.477325 5.090166 2.772180 4.182531 4.436608 4.746950 5.665120 2.736376 4.504592 1.108231 3.264407 2.171174 3.822519 4.126155 4.823601 5.274016 5.828937 5.997312 3.130339 5.998351 2.124933 4.762792 5.292641 4.199752 4.740132 5.386974 6.595575 6.090587 3.752631 3.031567 4.426724 5.603344 4.192846 0.000000 5.936409 3.895275 2.814529 2.109558 4.539744 6.434374 4.051358 5.556555 5.794037 5.493321 6.674749 3.442972 6.090133 1.099242 2.635716 2.182438 2.510637 2.459769 3.608105 3.516666 4.393666 4.331507 3.983768 7.437829 3.731456 5.923855 6.533225 5.746241 5.194023 6.000023 7.595457 7.004972 4.196851 3.799150 6.142560 7.162825 5.709321 1.776519 0.000000 8.692076 5.058156 2.127859 2.858643 4.989505 5.872756 3.630426 4.462601 5.835178 5.969012 6.504612 2.956846 4.386668 2.201308 4.148453 1.109854 4.865513 4.738973 6.200193 5.978676 7.193550 7.074960 5.089568 6.631027 3.190617 4.631021 6.877831 5.618463 5.729654 6.878983 7.577934 6.547404 3.893741 2.304066 4.702289 5.291675 3.550847 2.476801 3.102050 0.000000 7.671947 5.655321 2.055198 3.450447 5.859871 7.166982 4.796101 5.917680 6.797410 6.964043 7.765421 4.182917 5.878127 2.180038 4.488769 1.102243 4.648294 4.137664 5.928880 5.095478 6.633551 6.254814 5.623968 7.988931 4.185522 6.227007 7.740731 6.485312 6.722450 7.711029 8.792197 7.947896 5.124301 3.852867 5.960310 6.859584 5.120838 2.541412 2.457492 1.792057 0.000000 4.958785 3.938123 2.263738 3.016393 6.133034 7.900704 5.536636 6.893974 7.558127 6.655992 7.840304 4.361153 7.547294 2.814129 2.856353 2.958973 2.193950 1.096439 3.449351 2.165513 3.932794 3.418176 5.723578 8.934694 5.519431 6.914767 8.306342 7.702101 6.000394 7.185629 8.800065 7.898042 4.726332 4.514984 7.862597 8.518439 7.027202 3.870975 2.313763 3.949942 3.339889 0.000000 4.969528 2.611830 5.972133 3.875071 4.821483 6.894661 5.401862 6.748758 6.278006 4.677424 6.216086 4.847666 8.003271 4.632398 2.646436 5.939008 2.171097 3.433892 1.094317 3.919650 2.175552 3.420373 4.171977 7.979086 5.845593 6.878594 6.482715 6.857973 4.095577 4.523731 6.756568 6.538497 4.667472 5.794386 8.202747 8.912749 8.087498 5.093715 4.203344 6.615882 6.564207 4.349307 0.000000 7.324731 3.995832 0.992543 2.598518 5.679915 6.850801 4.577382 5.547814 6.926146 6.176752 6.953212 3.202702 5.999991 2.687461 3.180618 2.012763 3.653402 3.301468 5.060606 4.541576 5.953490 5.715998 5.697548 7.759621 4.639172 5.355284 7.865059 7.050067 5.530415 7.008197 8.025968 6.788447 3.602080 2.804882 6.543102 6.829033 5.305694 3.667218 3.131356 2.403970 2.881356 2.402325 5.627097 0.000000 2.923662 5.700827 4.513985 5.283811 8.091814 10.081988 7.771327 9.224528 9.537336 8.567995 9.920227 6.722011 9.914947 4.948530 4.771439 5.181941 3.452760 2.181503 3.919577 1.093679 3.449620 2.177328 7.456858 11.148934 7.698303 9.306298 10.138966 9.671563 7.914594 8.870504 10.783003 10.058798 7.016104 6.986456 10.122672 10.923625 9.431236 5.835394 4.066154 6.257238 5.184269 2.494357 5.012859 4.799596 0.000000 2.924842 4.917027 7.147974 5.830464 7.153922 9.325505 7.684209 9.129353 8.558593 7.158334 8.713654 7.065479 10.273626 6.164982 4.673057 7.307304 3.457732 3.930157 2.182961 3.449365 1.093615 2.179217 6.341015 10.409115 7.934676 9.300716 8.705814 9.006895 6.615637 6.908393 9.210555 9.058309 7.004738 7.892806 10.388763 11.244215 10.253449 6.699761 5.362246 8.209675 7.661911 5.026294 2.520121 7.016311 4.348399 0.000000 C18H24ClNO2 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 0 297.6510999999998 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:46ClO1ONCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s4s7;s8;s4;s2s4;s3s14;s15;s17;s17;s18;s19;s1s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5246174 0.1155325 0.1013476 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= 17020 NPrTT= 84788 LenC2= 14625 LenP2D= 45996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.73D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1363.82591787185 -1363.07350155733 0.752416314525 -1363.71983246756 -0.646330910237 -1364.25067929525 -0.530846827687 -1364.26162617920 -0.010946883954 -1364.28396291440 -0.022336735199 -1364.28525405741 -0.001291143009 -1364.28544437828 -0.000190320870 -1364.28550431990 -0.000059941616 -1364.28551570878 -0.000011388882 -1364.28574301119 -0.000227302406 -1364.28574228675 0.000000724431 -1364.28574355952 -0.000001272767 -1364.28574373882 -0.000000179296 -1364.28574389762 -0.000000158801 -1364.28574390549 -0.000000007874 -1364.28574390582 -0.000000000322 -1364.28574390585 -0.000000000038 -1364.28574391 18 1.358375286374e+03 -7.090632744365e+03 2.421526428756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272992. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.03D+02 9.91D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.17D+02 2.00D+00. 138 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 6.16D-01 1.18D-01. 138 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 5.37D-04 3.57D-03. 80 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 8.26D-08 2.26D-05. 4 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.08D-11 3.11D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.55D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 638 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.135 10.246 205.149 -12.124 4.767 143.964 446.864 10.939 384.014 -35.086 20.065 267.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5367.200S Wed May 3 08:14:19 2017 -100.70604 -18.77802 -18.73671 -14.04505 -10.00761 -9.97454 -9.96374 -9.94993 -9.93514 -9.93286 -9.92621 -9.92610 -9.92375 -9.92272 -9.90616 -9.90330 -9.89804 -9.89698 -9.88863 -9.88827 -9.88467 -9.87809 -9.18507 -7.01078 -6.99719 -6.99672 -0.95228 -0.94420 -0.86090 -0.81502 -0.79268 -0.76804 -0.70688 -0.69681 -0.69527 -0.68860 -0.66988 -0.63710 -0.61960 -0.59595 -0.59118 -0.56983 -0.55591 -0.52503 -0.51110 -0.49025 -0.48815 -0.47258 -0.46930 -0.44990 -0.44340 -0.43827 -0.42524 -0.42393 -0.41843 -0.40424 -0.40071 -0.39286 -0.38705 -0.37365 -0.36698 -0.36279 -0.35900 -0.35342 -0.35122 -0.34425 -0.33414 -0.33096 -0.32543 -0.31854 -0.31263 -0.30371 -0.29776 -0.29608 -0.28973 -0.28145 -0.28021 -0.27167 -0.26868 -0.26225 -0.24977 -0.24538 -0.24090 -0.23095 -0.21434 -0.20397 -0.07339 -0.05538 -0.01715 -0.01178 0.01768 0.05928 0.07328 0.08042 0.08153 0.08676 0.09128 0.09663 0.09903 0.10242 0.10633 0.11059 0.11857 0.12296 0.12682 0.13210 0.13363 0.14218 0.14386 0.14887 0.15070 0.15623 0.16357 0.16564 0.17032 0.17259 0.17650 0.18259 0.18413 0.19463 0.20232 0.20331 0.20650 0.20945 0.21400 0.21831 0.22492 0.23307 0.24232 0.24540 0.25253 0.25627 0.26553 0.26967 0.27313 0.28060 0.28645 0.29206 0.29296 0.30311 0.30639 0.31149 0.32425 0.32578 0.32794 0.33387 0.33618 0.34648 0.35408 0.35706 0.36170 0.36907 0.37416 0.38343 0.38584 0.38625 0.39113 0.39567 0.39732 0.41398 0.41764 0.42651 0.43266 0.44190 0.44590 0.44999 0.45288 0.45756 0.46641 0.47160 0.47855 0.48342 0.49648 0.50362 0.50528 0.51011 0.51807 0.53576 0.54832 0.55819 0.57258 0.58178 0.59483 0.60477 0.61037 0.62213 0.62625 0.65543 0.66917 0.67269 0.68031 0.68956 0.69110 0.71773 0.73939 0.74919 0.77099 0.77877 0.78600 0.81722 0.82568 0.84429 0.86628 0.87299 0.88044 0.90146 0.90992 0.92328 0.93193 0.95146 0.95360 0.95914 0.97287 0.98379 1.00131 1.01732 1.02563 1.04476 1.04957 1.06292 1.07220 1.07670 1.07900 1.09698 1.10131 1.10858 1.11453 1.12940 1.15019 1.16967 1.17805 1.18603 1.19120 1.20048 1.21693 1.22896 1.24197 1.26282 1.29299 1.33868 1.38145 1.38442 1.41767 1.42874 1.46353 1.48454 1.51734 1.55610 1.71317 1.75050 5.87214 5.90356 5.90704 8.80186 22.27924 22.45935 22.47066 22.48477 22.55825 22.56230 22.57181 22.59118 22.60919 22.64216 22.64332 22.64715 22.68054 22.68457 22.69336 22.69824 22.70444 22.77007 31.50878 41.46836 41.57876 217.70322 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 Cl O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.054458 -0.280606 -0.438128 -0.152747 -0.158769 -0.161864 -0.014208 -0.077490 -0.533165 -0.488185 -0.491699 -0.527424 -0.779860 -0.411649 0.136324 -0.317661 0.266003 -0.359999 -0.362518 -0.239807 -0.213724 -0.095179 0.235878 0.229493 0.203323 0.207965 0.228061 0.218622 0.267925 0.214293 0.225349 0.208050 0.275962 0.216220 0.219200 0.222445 0.207958 0.228553 0.266053 0.201941 0.231859 0.304670 0.269289 0.355041 0.260222 0.258438 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 Cl O O N C C C C C C C C C C C C C C C C C C -0.054458 -0.280606 -0.083087 -0.152747 0.077109 0.067630 0.189115 0.130474 -0.086481 -0.005967 -0.058300 -0.035241 -0.130256 0.082957 0.136324 0.116139 0.266003 -0.055328 -0.093229 0.020415 0.044714 -0.095179 0.00000 1.38031118e+00 6.18722281e-01 9.19460333e-01 2.94135098e+02 1.02457821e+01 2.05148815e+02 -1.21238446e+01 4.76684067e+00 1.43963869e+02 -7.9590 -0.0021 -0.0019 -0.0008 3.4837 6.5036 21.2370 27.1505 46.3562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4281 25.7539 46.2828 62.0821 72.4681 84.9699 95.1369 101.4188 108.9484 149.4829 172.3885 191.0667 216.8017 226.4813 255.0949 261.8520 279.9341 291.9411 312.9821 348.2494 363.2341 400.2709 402.1817 411.4210 422.5817 454.9796 462.5090 481.5808 503.8479 523.0531 564.4921 592.6767 620.4613 644.4907 689.2241 718.2544 727.2308 738.7607 745.9138 789.7317 805.2635 836.1946 839.6120 843.6398 853.3622 862.4889 885.6566 899.0887 926.2843 928.7457 935.9873 961.9272 966.9607 972.1025 993.4909 999.6174 1001.9463 1008.0388 1018.9058 1043.8053 1045.0361 1059.0469 1074.2877 1077.1611 1085.1935 1109.6227 1114.9656 1124.0120 1132.4051 1135.5898 1167.1877 1173.4025 1192.0920 1195.4627 1199.2773 1220.4241 1239.5907 1246.4027 1258.1945 1265.7028 1270.0443 1285.7289 1294.1119 1302.9971 1310.9473 1315.0821 1323.7375 1340.8128 1343.2266 1352.5154 1359.5330 1362.5827 1372.2577 1386.4553 1394.0155 1405.0277 1452.4856 1469.1006 1469.8264 1472.9300 1474.4973 1477.2382 1478.8929 1485.5725 1505.0623 1539.8156 1580.3942 1594.2418 2948.4779 2964.0352 2966.0472 2968.6879 2975.4733 2988.3686 2992.2072 3003.0466 3009.7040 3042.9294 3048.7025 3052.7674 3057.0446 3065.2186 3070.5087 3079.7346 3083.2252 3083.8720 3105.8091 3118.5278 3155.9297 3168.3480 3176.4470 3536.0024 4.1492 6.1225 6.3195 3.7659 3.7508 7.1731 4.7674 3.6316 5.7938 4.2122 4.3580 3.8344 4.0673 1.0569 4.0281 3.3817 2.4049 3.5677 3.5282 2.2393 2.6366 1.9133 2.4161 2.4853 2.5718 3.3581 2.6020 4.5958 3.0101 2.6133 3.9526 3.1979 6.7429 3.8504 5.5332 4.9269 3.7377 3.4664 3.9347 2.6106 1.5487 2.0137 1.5059 2.0950 1.4385 2.6061 2.5156 2.3281 2.6343 2.0573 2.0790 1.7354 1.3849 1.6979 2.1842 2.5252 1.3974 1.5991 2.9464 1.5911 2.2169 2.0024 2.5850 1.4272 1.8757 1.7309 1.3956 1.5974 1.6331 1.6201 1.6300 2.2132 1.6015 1.1418 1.8546 1.3805 1.6530 1.5673 1.4286 1.3574 1.5425 1.3833 1.4694 1.2787 1.5080 1.5125 1.2051 1.4545 1.3885 1.3316 1.6086 3.7028 1.2512 1.2107 3.2502 2.2840 1.1308 1.1223 1.0701 1.0696 1.0954 1.0582 2.1349 1.0893 1.1030 6.4712 7.3772 5.9671 1.0819 1.0375 1.0704 1.0802 1.0702 1.0700 1.0598 1.0597 1.0663 1.0879 1.1017 1.0975 1.0925 1.0997 1.1045 1.0969 1.0979 1.0946 1.0932 1.0933 1.0887 1.0946 1.0974 1.0657 0.0008 0.0024 0.0080 0.0086 0.0116 0.0305 0.0254 0.0220 0.0405 0.0555 0.0763 0.0825 0.1126 0.0319 0.1544 0.1366 0.1110 0.1792 0.2036 0.1600 0.2050 0.1806 0.2303 0.2479 0.2706 0.4096 0.3279 0.6280 0.4502 0.4212 0.7421 0.6618 1.5294 0.9423 1.5486 1.4975 1.1646 1.1147 1.2898 0.9593 0.5917 0.8296 0.6255 0.8785 0.6172 1.1422 1.1626 1.1088 1.3317 1.0455 1.0731 0.9461 0.7629 0.9454 1.2702 1.4866 0.8265 0.9574 1.8022 1.0214 1.4265 1.3232 1.7577 0.9756 1.3015 1.2556 1.0222 1.1890 1.2339 1.2309 1.3083 1.7954 1.3409 0.9614 1.5716 1.2115 1.4965 1.4345 1.3325 1.2812 1.4659 1.3473 1.4499 1.2791 1.5269 1.5412 1.2442 1.5406 1.4760 1.4352 1.7518 4.0505 1.3882 1.3712 3.7213 2.6565 1.4056 1.4272 1.3620 1.3672 1.4032 1.3606 2.7511 1.4164 1.4720 9.0401 10.8560 8.9355 5.5414 5.3706 5.5484 5.6090 5.5826 5.6298 5.5905 5.6308 5.6906 5.9348 6.0334 6.0264 6.0155 6.0875 6.1354 6.1296 6.1491 6.1336 6.2128 6.2647 6.3887 6.4738 6.5236 7.8508 0.1457 0.2288 0.4288 0.8129 1.3078 5.4387 4.3481 6.2098 2.3489 0.7598 0.2347 2.3727 3.5186 0.0100 8.6253 7.5754 4.7363 7.1437 13.6913 15.3400 59.3098 115.5411 14.2129 0.6781 9.0339 17.2749 6.2427 31.1847 1.7788 11.6532 17.1981 1.4999 1.8322 3.6675 10.3583 18.2829 7.3403 5.0868 12.4017 1.0953 0.4458 7.9321 22.4742 2.1981 36.4136 11.5222 1.0488 9.6965 3.5413 2.3179 16.7749 0.3825 0.6186 10.1054 39.6477 26.8185 14.4586 3.0670 70.4261 6.1422 36.5031 20.6319 46.6931 12.9535 5.9799 10.0516 7.6870 3.5890 30.8704 2.8694 5.6054 1.3147 16.6642 1.8874 10.8567 0.8164 104.9449 20.4873 14.4232 7.8514 41.8119 3.9024 2.0731 0.0666 13.6452 3.3498 22.3906 11.4788 27.7010 2.7065 10.8264 0.5290 12.3992 16.2228 5.3478 149.5420 29.4843 9.4709 0.6619 8.1331 6.6293 4.4279 26.1848 27.0089 19.9005 153.7724 25.9645 59.2817 16.3741 45.3851 17.3557 23.1874 78.4961 72.8402 40.4948 38.9284 42.2019 83.9611 10.4680 31.4766 58.5219 44.6156 35.1845 26.5285 23.3762 16.8464 11.1873 18.3339 0.5830 2.8740 3.6229 3.9062 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.05 0.06 0.02 0.04 0.01 -0.05 0.02 -0.15 0.01 0.07 -0.02 -0.06 -0.08 -0.08 -0.02 -0.05 0.04 -0.03 -0.05 0.03 0.00 -0.02 0.11 -0.09 -0.13 -0.02 0.01 0.00 -0.15 0.03 0.02 -0.06 0.02 0.04 0.02 -0.03 -0.06 0.22 -0.01 0.11 -0.06 0.02 0.05 0.00 -0.04 0.09 -0.14 0.02 0.04 0.00 -0.01 0.02 -0.02 0.05 0.03 0.05 0.00 -0.01 0.00 0.06 0.00 0.06 0.03 -0.02 0.04 -0.09 -0.13 -0.14 -0.03 -0.05 0.10 -0.07 -0.11 0.07 0.05 0.05 0.11 -0.11 -0.16 -0.08 -0.14 -0.19 0.03 0.05 0.06 -0.17 -0.02 -0.02 -0.23 0.02 0.01 -0.09 0.09 0.09 -0.03 0.03 0.08 -0.01 0.06 0.04 0.08 -0.08 -0.14 0.22 -0.02 -0.03 0.27 -0.03 -0.05 0.27 0.00 0.17 -0.06 0.00 0.11 -0.05 -0.05 0.10 -0.16 -0.05 0.13 -0.17 -0.04 0.02 -0.05 0.07 0.04 0.06 -0.04 -0.02 -0.12 -0.02 -0.03 -0.02 0.09 0.00 0.10 0.09 -0.10 0.12 0.00 0.15 -0.21 -0.02 0.05 0.04 0.02 0.04 -0.07 -0.09 0.08 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