Gaussian 09 GINC-KIMIK2025 CBGUSER 000180867 EM64L-G09RevD.01 20-Sep-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 327.6538999999998 0 1 AuxInfo=1/0/N:19,10,11,24,13,12,8,15,17,7,21,20,14,22,9,16,18,23,6,1,5,4,3,2/E:(2,3)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:53ClOOOO1CCCC3CCCCC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s6;s8;s12;s9;s9;s1s14;s15;s2s16s17;s13;s2;s3s20;s3;s4s5s22;s4;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3656.inp" -scrdir="/scratch/" chk=000180867.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 000180867 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 19 19 20 20 20 21 21 22 22 22 24 24 24 16 18 20 21 22 23 24 23 7 9 10 11 8 25 26 12 27 28 14 15 29 30 31 32 33 34 13 35 36 19 37 38 16 39 17 40 18 18 41 42 43 44 21 45 46 47 48 23 49 50 51 52 53 1.7178 1.3741 1.4446 1.456 1.4252 1.3716 1.4542 1.207 1.5541 1.529 1.54 1.5446 1.5333 1.107 1.1072 1.5347 1.1083 1.1071 1.3986 1.4089 1.0957 1.0949 1.0958 1.0947 1.096 1.0941 1.5353 1.1067 1.1068 1.5271 1.1075 1.1079 1.4022 1.0929 1.3877 1.091 1.3985 1.415 1.0895 1.0958 1.0959 1.0957 1.5273 1.1099 1.1044 1.1089 1.1022 1.5265 1.1119 1.1057 1.0936 1.0958 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 18 21 23 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 12 12 27 6 6 14 6 6 6 29 29 30 6 6 6 32 32 33 8 8 8 13 13 35 12 12 12 19 19 37 9 9 16 9 9 17 1 1 14 15 15 18 2 2 16 13 13 13 42 42 43 2 2 2 21 21 45 3 3 3 20 20 47 3 3 3 23 23 49 4 4 5 4 4 4 51 51 52 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 20 22 24 9 10 11 10 11 11 8 25 26 25 26 26 12 27 28 27 28 28 14 15 15 29 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 19 37 38 37 38 38 16 39 39 17 40 40 14 18 18 18 41 41 16 17 17 42 43 44 43 44 44 21 45 46 45 46 46 20 47 48 47 48 48 23 49 50 49 50 50 5 22 22 51 52 53 52 53 53 123.5822 115.218 116.9559 111.1132 108.8894 108.7283 112.0911 107.1903 108.7391 113.6137 108.8433 109.5705 109.6189 109.5721 105.2861 111.3391 109.9577 109.9988 109.9017 109.8499 105.6382 119.7649 121.9076 118.2851 111.0023 111.9453 111.5072 106.9701 107.1772 107.9971 111.8236 111.0979 111.5601 106.9297 107.7144 107.477 111.3989 110.0396 110.0042 109.7867 109.6986 105.7585 111.7355 109.8835 109.8104 109.7225 109.7049 105.8123 121.2613 119.9881 118.7504 121.1562 120.2327 118.6108 117.1932 122.8561 119.9496 120.096 121.4017 118.5019 130.5684 110.1847 119.2459 111.6326 111.5875 111.163 107.4006 107.4382 107.3913 110.5084 99.5263 111.8388 112.3174 112.9691 108.9258 103.2358 111.3015 107.5159 111.8053 113.237 109.5386 110.6965 102.1555 111.4132 111.9114 109.9293 110.5482 123.0875 108.5673 128.3317 109.3932 109.4187 102.5289 110.9064 112.2415 111.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 22 22 22 21 21 21 24 24 23 23 23 9 9 9 10 10 10 11 11 11 7 7 10 10 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 15 15 6 6 14 14 8 8 8 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 9 9 39 39 9 9 40 40 1 1 14 14 15 15 41 41 2 2 2 45 45 45 46 46 46 3 3 49 49 50 50 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 18 18 20 20 20 21 21 21 22 22 22 23 23 24 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 16 17 21 45 46 20 47 48 23 49 50 5 22 51 52 53 8 25 26 8 25 26 8 25 26 14 15 14 15 14 15 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 27 28 12 27 28 12 27 28 13 35 36 13 35 36 13 35 36 16 39 16 39 17 40 17 40 19 37 38 19 37 38 19 37 38 42 43 44 42 43 44 42 43 44 1 18 1 18 18 41 18 41 2 17 2 17 2 16 2 16 3 47 48 3 47 48 3 47 48 4 5 4 5 4 5 -4.4827 175.8896 78.8297 -162.8842 -47.9512 161.55 41.4652 -78.5003 -66.9463 173.7499 55.7067 -2.0963 179.1425 63.7521 -57.931 -176.9535 58.4091 -179.1524 -64.5089 -65.5232 56.9153 171.5588 176.1477 -61.4139 53.2297 42.5106 -139.8996 164.601 -17.8092 -76.1576 101.4322 -53.0901 -172.5457 66.336 -176.4405 64.1039 -57.0143 65.2322 -54.2234 -175.3417 -59.8317 -179.2196 60.8752 60.3683 -59.0196 -178.9248 -178.2557 62.3564 -57.5488 -178.6472 -56.596 59.3389 59.3437 -178.6051 -62.6702 -55.73 66.3212 -177.7439 179.984 -58.0138 58.1178 57.9003 179.9026 -63.9658 -57.916 64.0863 -179.7821 178.4767 -1.7023 0.8001 -179.3789 -178.5059 1.2723 -0.8817 178.8964 179.9472 57.9073 -58.0862 57.7988 -64.2411 179.7654 -58.0098 179.9503 63.9568 -60.0246 60.1673 -179.9736 62.1077 -177.7004 -57.8413 177.9481 -61.86 57.9991 -179.8538 -0.2238 0.3231 179.953 0.3859 -179.8235 -179.3957 0.3949 -0.2816 179.3179 -179.8898 -0.2904 179.8856 0.2098 0.089 -179.5869 -141.3572 -21.6182 102.7003 108.4884 -131.7726 -7.454 -15.2068 104.5322 -131.1493 -104.5618 76.7614 8.678 -169.9988 131.9258 -46.751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 105701 LenC2= 17933 LenP2D= 53618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.35D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00157 0.00221 0.00248 0.00282 0.00298 0.00324 0.00338 0.00370 0.00407 0.00483 0.00587 0.00871 0.01371 0.01653 0.01796 0.02001 0.02064 0.02068 0.02110 0.02168 0.02187 0.02216 0.02294 0.03135 0.03400 0.03438 0.03489 0.03658 0.04161 0.04741 0.04793 0.04812 0.04813 0.05160 0.05246 0.05352 0.05381 0.05445 0.05487 0.05526 0.05560 0.05604 0.05703 0.05820 0.05977 0.06069 0.06215 0.07413 0.08291 0.08404 0.08413 0.08863 0.10176 0.10615 0.10747 0.11570 0.11715 0.12123 0.12255 0.12280 0.12303 0.12754 0.13594 0.14548 0.15264 0.15756 0.15833 0.15950 0.15973 0.15993 0.16001 0.16005 0.16008 0.16014 0.16031 0.16046 0.16069 0.16082 0.16150 0.16218 0.16990 0.19537 0.21758 0.22070 0.22246 0.22383 0.22622 0.23582 0.23719 0.24247 0.24570 0.24882 0.25264 0.25361 0.25962 0.26804 0.27268 0.27506 0.28134 0.28507 0.28722 0.29023 0.29141 0.29338 0.29724 0.30111 0.30342 0.30534 0.31610 0.32440 0.32614 0.32821 0.32834 0.32873 0.32918 0.32927 0.32957 0.32965 0.33014 0.33026 0.33116 0.33198 0.33850 0.34137 0.34142 0.34153 0.34159 0.34180 0.34207 0.34263 0.34281 0.34333 0.34355 0.34391 0.34435 0.34564 0.34817 0.34871 0.35571 0.37949 0.38548 0.40413 0.41009 0.42212 0.43836 0.44694 0.45470 0.47783 0.49082 0.50807 0.76485 0.96127 RFO step: Lambda=-6.90612678D-08. 1 2 3 0.00202313 0.00000205 0.00000000 0.00000084 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 3.45362 2.66162 2.80780 2.78890 2.73129 2.63832 2.80642 2.35957 2.96330 2.92310 2.93053 2.94838 2.91993 2.09799 2.09641 2.92141 2.09483 2.09500 2.68714 2.67939 2.08906 2.08945 2.08671 2.08822 2.08868 2.09071 2.92104 2.09901 2.09824 2.91787 2.09642 2.09581 2.65281 2.06809 2.66682 2.06572 2.67905 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0.00014 -0.00016 -0.00010 -0.00007 -0.00001 -0.00034 -0.00013 -0.00037 -0.00036 -0.00016 -0.00039 -0.00049 -0.00029 -0.00053 0.00350 0.00369 0.00346 0.00365 0.00378 0.00396 3.45332 2.66159 2.80797 2.78878 2.73146 2.63831 2.80643 2.35961 2.96334 2.92312 2.93054 2.94834 2.91991 2.09799 2.09640 2.92148 2.09483 2.09499 2.68717 2.67938 2.08905 2.08944 2.08670 2.08823 2.08867 2.09070 2.92102 2.09900 2.09823 2.91789 2.09642 2.09581 2.65280 2.06809 2.66684 2.06571 2.67909 2.66923 2.06920 2.09119 2.09087 2.08927 2.89806 2.08053 2.08658 2.09009 2.10043 2.90026 2.08398 2.10337 2.08424 2.08376 2.07598 2.03722 1.99774 2.02209 1.92709 1.91146 1.88826 1.95684 1.89557 1.88277 2.02509 1.87893 1.90207 1.90622 1.89499 1.84862 1.96273 1.91290 1.91989 1.90614 1.89937 1.85989 2.08474 2.14949 2.04893 1.90990 1.94429 1.96257 1.87743 1.87891 1.88768 1.94758 1.93564 1.92380 1.88132 1.88281 1.89072 1.97512 1.91083 1.90802 1.90611 1.90570 1.85414 1.97204 1.90469 1.90452 1.91200 1.91238 1.85448 2.11035 2.10346 2.06930 2.11870 2.09703 2.06743 2.06841 2.09039 2.12410 2.11363 2.11424 2.05528 2.15195 2.07737 2.05038 1.93702 1.93687 1.94659 1.87797 1.88162 1.88099 1.91063 1.83862 1.94085 1.93718 1.92830 1.90662 1.84061 1.92208 1.92473 1.94049 1.92498 1.91021 1.98857 1.85825 1.95294 1.89598 1.88244 1.88234 2.15990 1.90094 2.22227 1.92404 1.92137 1.82841 1.90671 1.94127 1.94112 1.27232 -1.96128 1.48527 -2.71382 -0.65035 -2.91294 1.27512 -0.83485 -1.24947 2.94424 0.89172 0.00321 -3.12639 1.04084 -1.06387 3.13085 1.07239 -3.06971 -1.07224 -1.09061 1.05047 3.04794 -3.13857 -0.99749 0.99998 0.97867 -2.17212 3.11527 -0.03552 -1.08910 2.04330 -0.95642 -3.03016 1.13067 -3.10188 1.10757 -1.01479 1.09498 -0.97876 -3.10112 -1.03457 -3.13231 1.05707 1.05756 -1.04018 -3.13398 -3.10090 1.08455 -1.00925 -3.06971 -0.94598 1.09345 1.08681 -3.07264 -1.03322 -0.92136 1.20237 -3.04139 -3.11951 -0.98889 1.03560 1.03610 -3.11646 -1.09197 -0.98783 1.14280 -3.11589 3.12741 -0.02746 -0.00552 3.12280 -3.11644 0.01762 0.01613 -3.13299 -3.13990 1.01164 -1.00788 1.01002 -1.12163 -3.14115 -1.01054 3.14101 1.12148 -1.04126 1.04604 -3.13965 1.08628 -3.10961 -1.01211 3.11432 -1.08157 1.01592 3.10107 -0.01484 -0.02750 3.13977 -0.00674 -3.13920 -3.14093 0.00980 -0.04068 -3.09159 3.07491 0.02401 -3.06819 -0.01327 0.06457 3.11949 -3.13959 -1.05664 1.06567 1.12131 -3.07893 -0.95661 -0.99650 1.08645 -3.07442 -2.93182 0.22231 -0.86378 2.29035 1.17206 -1.95700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.008880 0.002023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.658687e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 19 19 20 20 20 21 21 22 22 22 24 24 24 16 18 20 21 22 23 24 23 7 9 10 11 8 25 26 12 27 28 14 15 29 30 31 32 33 34 13 35 36 19 37 38 16 39 17 40 18 18 41 42 43 44 21 45 46 47 48 23 49 50 51 52 53 1.8276 1.4085 1.4858 1.4758 1.4453 1.3961 1.4851 1.2486 1.5681 1.5468 1.5508 1.5602 1.5452 1.1102 1.1094 1.5459 1.1085 1.1086 1.422 1.4179 1.1055 1.1057 1.1042 1.105 1.1053 1.1064 1.5457 1.1107 1.1103 1.5441 1.1094 1.1091 1.4038 1.0944 1.4112 1.0931 1.4177 1.4125 1.095 1.1066 1.1064 1.1056 1.5336 1.101 1.1042 1.106 1.1115 1.5348 1.1028 1.1131 1.1029 1.1027 1.0986 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 18 21 23 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 12 12 27 6 6 14 6 6 6 29 29 30 6 6 6 32 32 33 8 8 8 13 13 35 12 12 12 19 19 37 9 9 16 9 9 17 1 1 14 15 15 18 2 2 16 13 13 13 42 42 43 2 2 2 21 21 45 3 3 3 20 20 47 3 3 3 23 23 49 4 4 5 4 4 4 51 51 52 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 20 22 24 9 10 11 10 11 11 8 25 26 25 26 26 12 27 28 27 28 28 14 15 15 29 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 19 37 38 37 38 38 16 39 39 17 40 40 14 18 18 18 41 41 16 17 17 42 43 44 43 44 44 21 45 46 45 46 46 20 47 48 47 48 48 23 49 50 49 50 50 5 22 22 51 52 53 52 53 53 116.7215 114.4607 115.8605 110.4157 109.5183 108.1925 112.1185 108.6041 107.8754 116.03 107.6552 108.9832 109.2174 108.574 105.9169 112.4547 109.5967 110.0029 109.2165 108.8286 106.563 119.4456 123.1572 117.3953 109.4278 111.4026 112.445 107.5682 107.6544 108.1562 111.5849 110.9024 110.226 107.7934 107.8795 108.3304 113.17 109.4842 109.3226 109.2093 109.1857 106.2332 112.9873 109.1305 109.1213 109.5513 109.5725 106.2535 120.9128 120.5223 118.5606 121.392 120.1492 118.4574 118.5003 119.7782 121.7053 121.1037 121.1379 117.7564 123.2988 119.026 117.4751 110.983 110.9741 111.5324 107.5992 107.8086 107.7731 109.4804 105.3391 111.2076 110.9936 110.4779 109.2376 105.4494 110.1208 110.2795 111.1846 110.2995 109.453 113.9548 106.4676 111.9028 108.6225 107.8469 107.8429 123.7557 108.8968 127.3436 110.232 110.095 104.76 109.2477 111.2213 111.2214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 18 18 18 22 22 22 21 21 21 24 24 23 23 23 9 9 9 10 10 10 11 11 11 7 7 10 10 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 15 15 6 6 14 14 8 8 8 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 9 9 39 39 9 9 40 40 1 1 14 14 15 15 41 41 2 2 2 45 45 45 46 46 46 3 3 49 49 50 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 18 18 20 20 20 21 21 21 22 22 22 23 23 24 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 16 17 21 45 46 20 47 48 23 49 50 5 22 51 52 53 8 25 26 8 25 26 8 25 26 14 15 14 15 14 15 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 27 28 12 27 28 12 27 28 13 35 36 13 35 36 13 35 36 16 39 16 39 17 40 17 40 19 37 38 19 37 38 19 37 38 42 43 44 42 43 44 42 43 44 1 18 1 18 18 41 18 41 2 17 2 17 2 16 2 16 3 47 48 3 47 48 3 47 48 4 5 4 5 4 72.9353 -112.3405 85.0336 -155.5545 -37.3309 -166.8827 73.0814 -47.8152 -71.508 168.7757 51.1808 0.1934 -179.1302 59.8118 -60.7815 179.5502 61.4636 -175.8624 -61.4162 -62.4674 60.2066 174.6528 -179.8089 -57.135 57.3113 56.0787 -124.4464 178.4973 -2.0279 -62.3977 117.0772 -54.8062 -173.623 64.774 -177.7331 63.45 -58.1529 62.7342 -56.0827 -177.6856 -59.3015 -179.4919 60.542 60.5699 -59.6206 -179.5866 -177.6946 62.115 -57.8511 -175.8882 -54.2081 62.6398 62.2629 -176.057 -59.2091 -52.7941 68.8861 -174.2661 -178.7327 -56.6564 59.3383 59.3711 -178.5527 -62.5579 -56.5933 65.483 -178.5223 179.1906 -1.57 -0.3142 178.9252 -178.565 1.0072 0.9199 -179.5079 -179.8913 57.9736 -57.7359 57.8788 -64.2562 -179.9657 -57.8857 179.9793 64.2698 -59.6458 59.947 -179.8749 62.253 -178.1542 -57.9761 178.4519 -61.9553 58.2229 177.6866 -0.846 -1.5674 179.9 -0.3856 -179.857 -179.9648 0.5637 -2.3464 -177.147 176.1678 1.3672 -175.785 -0.7545 3.7037 178.7343 -179.8661 -60.5336 61.0797 64.267 -176.4006 -54.7873 -57.0668 62.2656 -176.1211 -168.1814 12.526 -49.6891 131.0183 66.9377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.6538999999998 AuxInfo=1/0/N:19,10,11,24,13,12,8,15,17,7,21,20,14,22,9,16,18,23,6,1,5,4,3,2/E:(2,3)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:53ClOOOO1CCCC3CCCCC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s6;s8;s12;s9;s9;s1s14;s15;s2s16s17;s13;s2;s3s20;s3;s4s5s22;s4;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2872796 0.1152631 0.1072259 -10.02781 -9.96592 -9.95644 -9.95212 -9.95081 -9.94669 -9.94410 -9.91142 -9.90368 -9.90308 -9.89844 -9.89674 -9.88478 -9.88138 -9.88003 -9.87795 -9.87689 -9.87502 -9.87117 -9.18732 -7.01244 -6.99911 -6.99844 -1.03414 -0.98314 -0.95721 -0.95129 -0.82770 -0.77823 -0.74626 -0.71971 -0.71198 -0.68864 -0.67011 -0.66581 -0.65323 -0.62148 -0.61720 -0.60148 -0.58049 -0.56014 -0.54147 -0.52825 -0.51316 -0.51061 -0.48968 -0.48362 -0.47153 -0.45872 -0.44749 -0.43449 -0.42904 -0.41962 -0.41531 -0.40987 -0.40556 -0.40319 -0.39531 -0.38598 -0.38354 -0.37619 -0.37174 -0.36819 -0.36496 -0.36294 -0.36006 -0.34718 -0.34354 -0.33588 -0.33440 -0.32111 -0.31746 -0.31128 -0.30977 -0.30469 -0.30348 -0.29733 -0.28938 -0.28719 -0.28031 -0.27764 -0.27487 -0.26746 -0.26707 -0.26249 -0.25894 -0.25208 -0.24072 -0.21662 -0.20350 -0.18385 -0.04971 -0.03741 -0.02018 0.01806 0.04594 0.05808 0.07117 0.08624 0.08935 0.09326 0.09947 0.10228 0.10726 0.10881 0.11429 0.11835 0.12534 0.12854 0.12901 0.13182 0.13478 0.13832 0.14918 0.14995 0.15372 0.15936 0.16062 0.16375 0.16727 0.17207 0.17504 0.17843 0.18247 0.18682 0.18915 0.18942 0.19107 0.19621 0.19809 0.20458 0.20593 0.21292 0.21958 0.22341 0.22849 0.23336 0.23525 0.23943 0.24296 0.24669 0.24721 0.25036 0.25969 0.26561 0.26882 0.27850 0.28026 0.28597 0.29057 0.29830 0.29898 0.30454 0.31215 0.31440 0.32078 0.32267 0.32851 0.33285 0.33571 0.33883 0.34223 0.35337 0.35654 0.36783 0.36895 0.37630 0.38067 0.38949 0.39358 0.39731 0.39830 0.40358 0.41168 0.41570 0.42213 0.42548 0.42751 0.43434 0.44336 0.45778 0.46248 0.46906 0.47452 0.48643 0.49136 0.50353 0.51215 0.51488 0.51646 0.53020 0.55266 0.55834 0.56147 0.57187 0.58599 0.59186 0.60184 0.62143 0.63521 0.64379 0.65962 0.66686 0.68276 0.70988 0.71832 0.73180 0.73751 0.76581 0.76860 0.77486 0.80356 0.81734 0.83308 0.84143 0.85429 0.86838 0.87351 0.87972 0.89421 0.90280 0.91886 0.92947 0.94422 0.94528 0.96142 0.97291 0.98472 0.99132 1.01032 1.01628 1.02090 1.03115 1.03373 1.03878 1.05529 1.06651 1.07919 1.08085 1.08959 1.09527 1.09772 1.11011 1.11281 1.12104 1.12609 1.13683 1.14163 1.14832 1.16000 1.17341 1.18237 1.19719 1.20151 1.20573 1.21673 1.23850 1.24227 1.25210 1.27406 1.28655 1.31226 1.32704 1.35180 1.38656 1.42908 1.44104 1.51921 1.55630 1.68497 1.69190 1.77797 1.83729 5.93323 6.02435 6.07586 8.97355 22.31989 22.39769 22.49164 22.51198 22.51785 22.56377 22.57423 22.58815 22.61059 22.61805 22.62723 22.64959 22.66200 22.68264 22.68921 22.70424 22.73799 22.75035 22.82176 41.51204 41.53787 41.54500 41.58380 217.90619 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 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0.22831 -0.10035 -0.11945 -0.36486 0.19301 -0.07171 -0.15774 0.28894 0.27174 0.18027 -0.28245 0.26066 0.53066 -0.09528 0.04111 -0.20877 -0.24788 -0.01103 -0.10202 -0.11092 -0.03179 -0.10704 0.00996 0.06159 0.02847 -0.40810 0.34787 -0.10165 0.50852 -0.69791 -0.18778 -0.08273 0.05686 -0.02971 0.16971 0.47665 0.15161 0.46040 0.17009 0.06838 0.18458 0.31565 -0.05757 0.25552 0.23378 -0.07249 -0.00077 -0.13193 0.29201 -0.19503 0.01754 0.20656 -0.20854 0.18131 0.24489 -0.25998 -0.22214 -0.07220 0.07007 0.09204 0.00991 0.03103 0.00514 0.04055 -0.37754 -0.04040 -0.05375 -0.18108 -0.40953 -0.49130 0.71658 0.54150 -0.05449 0.20560 0.37506 -0.72518 -0.42178 0.12184 0.78471 -0.38387 0.03430 0.10272 0.08971 -0.07403 -0.30320 -0.19458 0.12795 0.12312 -0.25998 0.54929 0.22152 0.19881 -0.02691 -0.22881 -0.49131 0.29715 0.60048 -0.26098 -1.11602 -0.33993 0.54908 0.98910 -0.97152 0.12003 -0.28960 -0.26916 0.69492 -0.42440 0.35907 0.09444 0.06749 -0.17376 0.10032 0.26226 0.30638 -0.00181 0.01474 -0.04072 0.05162 0.03651 -0.33457 -0.06035 -0.02822 -0.05697 -0.08346 -0.12151 0.26009 0.10607 0.26285 0.13159 0.00319 0.10534 0.01729 0.01077 -0.00337 -0.02683 0.00779 -0.08720 -0.07781 0.01220 -0.03147 -0.00853 0.01518 -0.00190 -0.00340 -0.00563 0.00572 0.01025 -0.00058 -0.00199 -0.00191 -0.00835 -0.00987 -0.03201 0.02176 0.03683 0.01659 0.00181 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.2640 0.5628 1.0679 1.2357 -140.9678 -153.3131 -149.8254 1.2421 -1.6647 7.5310 7.0677 -5.2777 -1.7900 1.2421 -1.6647 7.5310 66.3604 -52.0188 128.5155 10.0366 -39.3098 46.4000 19.7814 -6.2569 38.0642 22.7736 -8824.1942 -3602.6791 -2147.2871 849.0217 259.9737 1034.6811 -76.2160 299.4683 -82.0670 -2124.5514 -1881.2830 -944.6960 58.1838 82.6758 315.3172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.6538999999998 AuxInfo=1/0/N:19,10,11,24,13,12,8,15,17,7,21,20,14,22,9,16,18,23,6,1,5,4,3,2/E:(2,3)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:53ClOOOO1CCCC3CCCCC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s6;s8;s12;s9;s9;s1s14;s15;s2s16s17;s13;s2;s3s20;s3;s4s5s22;s4;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586086 0.0725290 0.0656128 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= 295 295 295 296 296 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 105701 LenC2= 16264 LenP2D= 48431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 281 281 281 282 282 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1500.29265191300 -1500.33721221915 -0.044560306150 -1500.70820826597 -0.370996046820 -1500.53040615931 0.177802106667 -1500.84085552758 -0.310449368276 -1500.85560415484 -0.014748627253 -1500.85797298103 -0.002368826192 -1500.85825275715 -0.000279776124 -1500.85826219900 -0.000009441846 -1500.85839180796 -0.000129608967 -1500.85839599968 -0.000004191711 -1500.85839440992 0.000001589753 -1500.85839762070 -0.000003210781 -1500.85839770093 -0.000000080229 -1500.85839770657 -0.000000005637 -1500.85839770688 -0.000000000310 -1500.85839770695 -0.000000000066 -1500.85839770699 -0.000000000047 -1500.85839771 18 1.495799867942e+03 -8.260139255951e+03 2.894098055515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03859981e-01 2.21424819e-01 4.20163752e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021189057 0.039998772 -0.001666287 -0.001067638 -0.007672319 -0.009311469 0.002379509 0.001793385 -0.016769080 0.010860922 0.015725364 -0.005610706 -0.028122712 -0.058720621 0.030878126 -0.001821213 0.000975883 0.006552858 0.000730051 -0.002575924 -0.000356679 0.001004519 0.001541948 0.001908915 -0.008548101 0.000893851 0.003796001 -0.000943536 -0.000367733 -0.001740951 0.000413751 -0.002964786 0.002793495 -0.001013710 -0.002969668 -0.005010396 0.000125879 0.000946152 -0.000390985 -0.000202594 0.000278734 0.001580164 -0.008433978 -0.005369714 0.001144340 -0.030127907 -0.016324068 0.003740530 -0.000140345 0.002679277 0.003417954 -0.011800029 -0.015615534 -0.004379273 -0.001549275 0.003693532 -0.004662725 0.002561992 -0.012324468 -0.019585051 0.003729917 0.005521477 -0.001541442 0.014835023 0.009973484 0.000674055 0.039624855 0.042398504 -0.023033170 -0.000760540 0.006184095 0.000992602 -0.001539246 -0.001021997 0.000850339 0.000673302 0.001362386 -0.000095600 0.000280904 0.001165473 0.001050221 -0.001605027 0.001686751 0.000497110 -0.003219285 0.002695985 0.005475101 0.000643598 -0.006400710 0.000825507 -0.001667641 -0.000160295 -0.005512255 0.005806565 0.004244500 0.000845315 0.001114029 -0.006503725 -0.000732035 -0.006665648 0.002320173 0.005161535 -0.002321717 -0.000017515 0.000881969 0.002339720 0.000509865 -0.000250351 -0.001019438 -0.000946227 0.000683626 0.001158576 -0.000512968 0.000368635 0.001516982 0.001180717 -0.000536487 -0.001541172 -0.000395807 -0.000704143 0.002005244 -0.001287380 -0.002369551 -0.005064467 0.000568863 0.004802558 0.006032970 0.002423951 0.002288286 -0.001931262 0.003659906 -0.005751368 0.005910143 0.005828710 0.002479155 0.004636491 -0.001667387 0.002806102 -0.001118143 -0.001023890 -0.003381870 -0.000657455 -0.006459362 -0.001097211 -0.000389821 -0.006508985 0.009999699 0.002649417 -0.002314881 0.003033173 -0.000665905 -0.001921472 0.007018388 -0.004920348 -0.000813697 0.002425666 -0.003365266 0.002609392 0.005517658 0.058720621 0.009979520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1500.89988232704 -1500.89990764169 -0.000025314655 -1500.90008495000 -0.000177308312 -1500.90008484312 0.000000106883 -1500.90008699585 -0.000002152731 -1500.90008816363 -0.000001167775 -1500.90008870353 -0.000000539902 -1500.90008870814 -0.000000004610 -1500.90008870856 -0.000000000418 -1500.90008870858 -0.000000000021 -1500.90008871 10 1.494379354764e+03 -7.832580547030e+03 2.681149914988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700790 -18.818329 -18.780858 -18.776476 -18.773840 -10.037661 -9.969787 -9.967890 -9.963578 -9.959574 -9.946727 -9.943046 -9.920999 -9.918085 -9.913412 -9.911160 -9.907619 -9.889760 -9.884092 -9.884015 -9.883220 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2.641231 2.791650 2.809582 2.883661 2.687495 2.684049 2.751680 3.234479 2.599601 2.799198 2.695292 3.060157 2.922510 2.815487 2.741337 2.897116 3.144745 3.024572 2.892252 5.047984 5.291651 5.121067 5.355639 16.516881 16.580051 16.510609 34.877872 57.405611 57.407219 57.392651 57.406211 57.411889 57.407747 57.389033 57.408591 57.396596 57.403115 57.393779 57.396908 57.397302 57.392926 57.386806 57.383194 57.398366 57.387705 57.383977 105.850372 105.846661 105.842586 105.841658 561.970155 1.494379354764D+03 PT23260.400S 2017-09-20T06:06:27.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74382 1.22402 0.97493 1.00856 1.08869 0.93386 1.79106 1.79507 1.80301 0.22742 0.22769 0.22697 0.78353 0.82864 0.92951 0.66537 0.78921 0.94464 1.13224 0.85942 0.93971 0.88828 1.06401 1.21605 1.18492 0.22499 0.39567 0.35400 1.13236 0.85939 0.94561 0.89390 1.21925 1.10144 1.11044 0.36031 0.29808 0.32880 1.13237 0.85929 0.95139 0.87726 1.19671 1.11961 1.12101 0.40380 0.27797 0.31152 1.13244 0.85920 0.97282 0.83704 1.08613 1.17560 1.15260 0.33392 0.30505 0.34840 1.17434 0.81390 0.72322 0.52023 0.85809 0.86847 0.86007 -0.00885 0.02187 -0.03734 1.17431 0.81410 0.72223 0.65533 0.91167 0.86140 0.88344 0.22164 0.07368 0.14369 1.17426 0.81417 0.72170 0.62882 0.91856 0.87208 0.87967 0.18050 0.07452 0.11718 1.17436 0.81385 0.75179 0.41597 0.88426 0.87048 0.84548 -0.11771 -0.14257 -0.02255 1.17422 0.81422 0.72392 0.71883 0.88397 0.91332 0.92690 0.17984 0.21045 0.25164 1.17425 0.81418 0.72677 0.70027 0.92138 0.92213 0.87218 0.21694 0.24222 0.15490 1.17429 0.81421 0.72460 0.61091 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5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74383 1.22402 0.97474 1.00997 1.08847 0.92828 1.79941 1.78690 1.80114 0.22768 0.22864 0.22763 0.87920 0.72052 0.90070 0.90506 0.66532 0.93526 1.13232 0.85942 0.94093 0.91123 0.95076 1.35236 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0.51424 0.29265 0.51393 0.28638 0.51312 0.23291 0.51794 0.23038 0.51147 0.24395 0.51102 0.28053 0.51087 0.27787 0.51137 0.27318 0.51484 0.25224 0.51089 0.25602 0.51154 0.23789 0.51381 0.29575 0.50832 0.22698 0.50660 0.27440 0.50984 0.24793 0.50952 0.24418 0.51278 0.25028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.046771 -0.283270 -0.255516 -0.267168 -0.234851 0.173275 -0.414386 -0.386827 0.519944 -0.788154 -0.720784 -0.345857 -0.360201 -0.387625 -0.411726 -0.356426 -0.360302 0.429924 -0.697150 -0.332505 -0.247872 -0.371328 0.262257 -0.503490 0.196485 0.194256 0.214026 0.198070 0.219987 0.216896 0.226393 0.217999 0.225480 0.209709 0.184272 0.188851 0.193108 0.199686 0.253971 0.251686 0.244578 0.208452 0.211259 0.215456 0.232928 0.233094 0.250566 0.190435 0.264693 0.219000 0.242229 0.246296 0.236948 0.00000 1.98878224e-01 -1.44144001e+00 8.43892478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5055 -3.6638 2.1450 4.2755 -131.6384 -144.5255 -153.9394 -16.5409 0.3260 0.5294 11.7293 -1.1577 -10.5716 -16.5409 0.3260 0.5294 114.9611 -258.5865 152.7524 55.1175 -165.0790 89.4039 29.6121 -93.8980 70.6079 -32.5613 -14973.3376 -3440.4563 -2472.1281 1936.6665 -276.7114 2191.4834 615.2227 -436.0118 668.8022 -2914.9499 -2778.2275 -947.3080 40.0097 -18.2186 680.9364 0 -1500.9000887 8.316E-9 1.506E-5 8.7204788,-0.8607314,-7.8597474,-12.2977762,0.2424084,0.3935838 C01 [X(C19H29Cl1O4)] 0.1988782 -1.44144 0.8438925 @ -0.000021013 -0.000059118 0.000006091 -0.000024026 -0.000021519 -0.000001855 -0.000057800 -0.000002147 0.000027787 0.000003450 -0.000003126 0.000012201 -0.000029661 0.000002720 -0.000022186 0.000023673 -0.000019476 0.000031182 -0.000012985 0.000019143 -0.000011322 0.000018383 -0.000013993 0.000011037 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0.000001218 0.000000068 -0.000003808 0.000003370 -0.000001706 0.000001637 0.000002535 -0.000000008 0.000001731 -0.000001497 0.000002582 -0.000001252 0.000001742 0.000003811 -0.000001177 -0.000005537 0.000000681 0.000002725 0.000000756 0.000000606 0.000000451 -0.000001198 -0.000001821 0.000000518 0.000000131 0.000003576 -0.000000699 -0.000001388 -0.000000206 -0.000000253 0.000000262 -0.000003083 -0.000000016 0.000006084 -0.000015436 -0.000001580 0.000002484 -0.000000010 -0.000000292 -0.000003931 -0.000000703 -0.000002057 -0.000009259 -0.000005795 0.000007397 -0.000002011 -0.000000334 0.000006129 0.000008166 0.000004854 0.000005400 0.000000605 -0.000000817 -0.000001290 -0.000001022 327.6538999999998 AuxInfo=1/0/N:19,10,11,24,13,12,8,15,17,7,21,20,14,22,9,16,18,23,6,1,5,4,3,2/E:(2,3)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:53ClOOOO1CCCC3CCCCC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s6;s8;s12;s9;s9;s1s14;s15;s2s16s17;s13;s2;s3s20;s3;s4s5s22;s4;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000180867 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H29ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.6538999999998 0 1 AuxInfo=1/0/N:19,10,11,24,13,12,8,15,17,7,21,20,14,22,9,16,18,23,6,1,5,4,3,2/E:(2,3)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:53ClOOOO1CCCC3CCCCC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s6;s8;s12;s9;s9;s1s14;s15;s2s16s17;s13;s2;s3s20;s3;s4s5s22;s4;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5385.inp" -scrdir="/scratch/" chk=000180867-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 000180867 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000234 0.000064 0.086988 0.023718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.490792e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2156.1511723675 306 704 306 96 96 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 53 53 53 1.00e+00 60 F C19H29ClO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.6538999999998 AuxInfo=1/0/N:19,10,11,24,13,12,8,15,17,7,21,20,14,22,9,16,18,23,6,1,5,4,3,2/E:(2,3)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:53ClOOOO1CCCC3CCCCC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s6;s8;s12;s9;s9;s1s14;s15;s2s16s17;s13;s2;s3s20;s3;s4s5s22;s4;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586086 0.0725290 0.0656128 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 105701 LenC2= 16264 LenP2D= 48431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 281 282 283 283 283 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1500.37379484049 -1500.36260529384 0.011189546650 -1500.70660596031 -0.344000666465 -1499.39376111999 1.312844840319 -1500.76737844458 -1.373617324593 -1500.89533347849 -0.127955033904 -1500.89937809421 -0.004044615719 -1500.89987338305 -0.000495288845 -1500.89993143667 -0.000058053618 -1500.89993596888 -0.000004532215 -1500.89993030167 0.000005667218 -1500.89993302627 -0.000002724605 -1500.89993187175 0.000001154522 -1500.89993355370 -0.000001681953 -1500.89993358930 -0.000000035600 -1500.89993359225 -0.000000002945 -1500.89993359241 -0.000000000164 -1500.89993359251 -0.000000000099 -1500.89993359 18 1.494379991896e+03 -7.832581535063e+03 2.681150437207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 2.87D+02 7.14D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.20D+02 4.48D+00. 159 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 2.89D-01 5.61D-02. 159 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.78D-04 1.52D-03. 83 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.19D-08 9.59D-06. 5 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.15D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.30D-15 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 727 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.138 18.544 233.423 14.274 -8.906 186.108 385.540 59.789 402.513 49.311 -36.447 346.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6820.200S 2017-09-20T06:35:18.000+02:00 -100.70079 -18.81833 -18.78083 -18.77647 -18.77384 -10.03767 -9.96979 -9.96787 -9.96356 -9.95958 -9.94673 -9.94305 -9.92099 -9.91808 -9.91340 -9.91115 -9.90761 -9.88975 -9.88409 -9.88401 -9.88322 -9.88283 -9.88248 -9.87568 -9.17970 -7.00548 -6.99182 -6.99132 -1.01992 -0.95799 -0.94934 -0.93882 -0.80386 -0.76699 -0.74028 -0.71520 -0.70996 -0.68636 -0.67225 -0.66445 -0.65370 -0.62458 -0.61761 -0.60048 -0.57224 -0.55677 -0.54373 -0.52892 -0.51589 -0.50808 -0.48770 -0.47487 -0.46580 -0.45592 -0.44140 -0.43269 -0.43038 -0.42176 -0.41381 -0.41211 -0.40265 -0.40039 -0.39671 -0.38945 -0.38316 -0.37787 -0.37253 -0.36582 -0.36338 -0.36253 -0.36064 -0.34397 -0.33837 -0.33451 -0.32837 -0.32385 -0.32073 -0.31696 -0.30969 -0.30724 -0.29817 -0.29632 -0.28498 -0.28050 -0.28006 -0.27851 -0.27069 -0.26898 -0.26876 -0.26322 -0.25939 -0.24724 -0.23491 -0.22247 -0.21522 -0.20265 -0.05586 -0.04487 -0.03844 -0.01703 0.01718 0.03772 0.07077 0.07989 0.08604 0.09080 0.09215 0.09803 0.10465 0.10686 0.10885 0.11296 0.11882 0.12540 0.12685 0.13207 0.13465 0.13668 0.14409 0.14921 0.15193 0.15306 0.15771 0.15982 0.16111 0.16700 0.16809 0.17032 0.17939 0.17987 0.18176 0.18321 0.18467 0.18813 0.19071 0.19453 0.19901 0.20612 0.21138 0.21394 0.21897 0.22216 0.22614 0.22827 0.23004 0.23535 0.23822 0.24086 0.24985 0.26094 0.26230 0.26476 0.26844 0.27379 0.27610 0.28246 0.29046 0.29555 0.29873 0.31152 0.31233 0.31460 0.32006 0.32062 0.32514 0.33415 0.33537 0.34409 0.35263 0.35401 0.36307 0.36860 0.37089 0.37534 0.38144 0.38340 0.39427 0.39668 0.40331 0.40751 0.41066 0.42196 0.42991 0.43351 0.43592 0.43878 0.44692 0.45197 0.46121 0.47171 0.48459 0.49006 0.49786 0.50267 0.50781 0.51048 0.51514 0.54052 0.54414 0.56244 0.56779 0.58508 0.58893 0.61673 0.62625 0.62910 0.63526 0.65662 0.66481 0.69676 0.69922 0.71860 0.71986 0.72386 0.73040 0.76861 0.77204 0.79169 0.81475 0.82741 0.83954 0.84698 0.86431 0.86590 0.87743 0.88960 0.89938 0.91481 0.91732 0.92135 0.94364 0.95151 0.96376 0.96516 0.97752 0.98467 1.00697 1.00938 1.02152 1.02597 1.02917 1.03086 1.03709 1.05699 1.06347 1.07534 1.08252 1.08750 1.09196 1.10127 1.10426 1.10621 1.12542 1.13335 1.14617 1.15556 1.16706 1.17358 1.17636 1.18490 1.19342 1.20371 1.21449 1.23474 1.26056 1.27197 1.28731 1.32837 1.34110 1.36654 1.37299 1.42863 1.50323 1.52524 1.62584 1.67804 1.70628 1.74829 5.89086 5.91822 5.94134 8.85176 22.31701 22.35146 22.48929 22.50144 22.50929 22.55015 22.56098 22.57977 22.59953 22.61275 22.61915 22.64042 22.64924 22.66255 22.68322 22.69844 22.72023 22.72543 22.79345 41.48317 41.51249 41.52033 41.55902 217.75725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.046859 -0.283418 -0.255556 -0.267134 -0.234815 0.173174 -0.414403 -0.386568 0.519931 -0.788042 -0.720856 -0.345831 -0.360193 -0.387414 -0.411919 -0.356396 -0.360400 0.430240 -0.697100 -0.332445 -0.247727 -0.371327 0.262183 -0.503512 0.196450 0.194234 0.213941 0.198002 0.219984 0.216888 0.226357 0.218015 0.225483 0.209743 0.184226 0.188829 0.193100 0.199675 0.253945 0.251692 0.244557 0.208432 0.211251 0.215450 0.232943 0.233053 0.250516 0.190426 0.264685 0.219007 0.242239 0.246301 0.236961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O O C C C C C C C C C C C C C C C C C C C -0.046859 -0.283418 -0.255556 -0.267134 -0.234815 0.173174 -0.023718 0.025376 0.519931 -0.124813 -0.067615 0.027225 0.032583 -0.133469 -0.160227 -0.356396 -0.115843 0.430240 -0.061968 0.133550 0.193216 0.112365 0.262183 0.221989 0.00000 -7.48609732e-01 1.40354867e+00 -5.47609357e-01 2.74138336e+02 1.85439751e+01 2.33422617e+02 1.42738030e+01 -8.90566786e+00 1.86107541e+02 -14.0749 -6.1127 -3.8049 0.0015 0.0017 0.0018 4.0905 6.9962 13.3678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.8131 3.7186 13.1070 19.9912 26.3656 30.0829 40.3973 51.2237 78.0078 89.5978 91.5019 105.0401 116.6602 121.8565 145.5236 148.8762 162.1001 168.1285 185.9466 203.4223 220.9754 230.9083 234.4217 236.7276 248.8300 266.9789 291.1052 306.5386 313.0195 323.3619 325.8478 362.2155 382.4912 400.4767 439.2102 449.7314 467.3376 482.1862 500.7315 517.0345 520.9045 546.5459 629.3911 644.2070 660.6966 681.4064 722.0202 728.6288 749.6016 791.6850 825.1682 826.8606 831.5394 842.1201 864.7929 883.1637 886.3257 899.5056 920.3171 937.0427 944.5554 950.3825 958.3300 963.9005 994.3577 1002.0821 1018.6135 1025.2101 1060.1333 1070.4213 1075.1097 1076.9051 1088.6131 1099.6345 1113.4092 1118.4429 1123.4418 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