Gaussian 09 GINC-KIMIK2110 CBGUSER 000005619 EM64L-G09RevD.01 14-Apr-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 343.12209999999976 0 1 AuxInfo=1/0/N:16,11,10,14,15,9,8,21,23,12,13,20,18,19,24,22,7,6,17,2,1,5,4,3/E:(4,5)(10,11)/CRV:8.3,9.3,12.3,14.3,15.3,16.3,19.3,24.1/rA:50ClClO1NNCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s8;s9s10;s4;s4;s12;s13s14;s5;s3s5;s17;s18;s19;s19;s1s20;s21;s2s22s23;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25817.inp" -scrdir="/scratch/" chk=000005619.chk nprocshared=8 mem=21GB #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 000005619 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 20 20 21 21 22 23 23 22 24 17 6 12 13 7 16 17 7 8 25 9 26 10 27 28 11 29 30 11 31 32 33 34 14 35 36 15 37 38 15 39 40 41 42 43 44 45 18 19 46 47 20 21 22 48 23 49 24 24 50 1.7291 1.7286 1.2342 1.4553 1.4625 1.4626 1.4473 1.4635 1.4073 1.543 1.5347 1.0957 1.5346 1.0978 1.526 1.0923 1.0917 1.5247 1.0975 1.095 1.524 1.0971 1.0962 1.0969 1.0959 1.5217 1.0915 1.0949 1.5215 1.0934 1.0907 1.5256 1.0949 1.0964 1.0965 1.0949 1.0932 1.088 1.0949 1.5215 1.5091 1.0967 1.0968 1.3861 1.3862 1.3949 1.0874 1.3948 1.0862 1.395 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 6 6 12 7 7 16 4 4 4 7 7 8 5 5 5 6 6 9 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 4 4 4 14 14 35 4 4 4 15 15 37 12 12 12 15 15 39 13 13 13 14 14 41 5 5 5 43 43 44 3 3 5 17 17 17 19 19 46 18 18 20 19 19 22 19 19 23 1 1 20 21 21 24 2 2 22 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 13 13 16 17 17 7 8 25 8 25 25 6 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 43 44 45 44 45 45 5 18 18 19 46 47 46 47 47 20 21 21 22 48 48 23 49 49 20 24 24 24 50 50 22 23 23 112.4477 112.4408 105.047 115.5937 122.2064 122.1999 111.7297 108.3938 108.2189 111.3167 109.7469 107.2823 111.6602 109.5159 108.5796 111.0393 109.7769 106.0871 111.7368 113.2377 114.0994 104.9572 104.4227 107.6159 112.0974 109.6445 111.9066 109.2098 107.8068 105.9568 111.349 109.5407 109.8599 109.5118 109.5984 106.8755 111.4352 109.4918 109.6813 109.5708 109.673 106.8798 102.9667 116.3342 111.6651 106.4684 111.1822 108.0238 102.9252 113.1261 116.8704 109.7397 105.8305 107.8656 105.1709 111.6945 110.8167 111.6294 109.7726 107.7748 105.148 110.8183 111.7718 109.7091 111.6275 107.7814 108.5104 114.9315 108.4917 107.8509 109.2319 107.7215 123.6526 120.6791 115.6683 113.361 109.179 109.1248 109.0511 108.0273 107.9573 119.3573 119.3715 121.2711 119.3615 120.2018 120.4365 119.3651 121.1912 119.4435 117.8109 122.1887 120.0003 120.0014 119.0174 120.9812 122.185 117.8144 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D147 D148 D149 D150 D151 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 16 16 16 17 17 17 7 7 7 17 17 17 7 7 16 16 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 5 5 5 6 6 6 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 3 3 3 5 5 5 17 17 46 46 47 47 18 18 21 21 18 18 20 20 19 19 48 48 19 19 49 49 1 1 20 20 21 21 50 50 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 8 25 7 8 25 14 35 36 14 35 36 15 37 38 15 37 38 6 9 26 6 9 26 43 44 45 43 44 45 3 18 3 18 5 9 26 5 9 26 5 9 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 15 39 40 15 39 40 15 39 40 14 41 42 14 41 42 14 41 42 13 41 42 13 41 42 13 41 42 19 46 47 19 46 47 20 21 20 21 20 21 22 48 22 48 23 49 23 49 1 24 1 24 24 50 24 50 2 23 2 23 2 22 2 22 176.982 -59.998 56.0454 -64.6887 58.3313 174.3747 164.7274 48.7153 -75.903 42.1286 -73.8835 161.4982 -164.8673 76.7853 -49.3972 -42.264 -160.6115 73.2061 119.3921 -117.2005 -1.7779 -60.6079 62.7995 178.2221 -65.4236 173.7715 53.1471 114.5764 -6.2285 -126.8529 0.0029 179.9895 -179.9971 -0.0105 -62.6034 174.8568 57.8686 176.0541 53.5143 -63.4739 57.4405 -65.0993 177.9125 -177.8588 63.8746 -59.6893 -54.5893 -172.856 63.5801 65.4924 -52.7743 -176.3382 -177.8187 60.7156 -56.5531 -54.0459 -175.5115 67.2197 65.1785 -56.2872 -173.5559 55.4109 -65.8712 177.0181 178.5145 57.2323 -59.8783 -68.3974 170.3205 53.2098 55.0619 -66.3177 176.6989 176.7769 55.3972 -61.5862 -68.5347 170.0857 53.1023 -55.3436 65.99 -176.9854 65.9554 -172.711 -55.6864 -177.1028 -55.7692 61.2554 -24.8758 -146.1342 93.6837 97.9955 -23.2628 -143.445 -144.5798 94.1618 -26.0203 25.2235 -93.2481 146.5084 145.9189 27.4472 -92.7963 -97.9432 143.5852 23.3417 -0.2154 118.9998 -121.5946 121.0855 -119.6993 -0.2936 -119.4741 -0.2589 119.1467 -1.3843 120.3976 -121.8203 178.6286 -59.5894 58.1926 89.9973 -90.0803 -31.8561 148.0663 -148.9466 30.9758 179.9133 -0.2433 -0.0076 179.8358 -179.9215 0.2339 -0.0006 -179.8452 179.876 0.0027 0.0329 -179.8404 0.0136 -179.9571 179.861 -0.1098 0.0984 -179.8573 179.9659 0.0102 -179.9761 -0.0185 -0.0059 179.9517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 20910 NPrTT= 102958 LenC2= 17374 LenP2D= 53082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.02D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00152 0.00324 0.00499 0.00568 0.00584 0.00686 0.00722 0.00919 0.00965 0.01263 0.01718 0.01826 0.01978 0.02093 0.02147 0.02161 0.02162 0.02173 0.02191 0.02213 0.02239 0.02314 0.02522 0.02652 0.03334 0.03833 0.03902 0.04160 0.04183 0.04330 0.04591 0.04821 0.04842 0.04921 0.04940 0.05078 0.05184 0.05298 0.05589 0.05626 0.05739 0.05802 0.06048 0.06136 0.06211 0.06311 0.06470 0.07040 0.07082 0.07177 0.07322 0.07598 0.08007 0.08086 0.08104 0.08124 0.08242 0.08356 0.08833 0.09232 0.09731 0.09856 0.10294 0.11492 0.12011 0.13382 0.13660 0.15744 0.15828 0.15865 0.16004 0.16024 0.16037 0.16058 0.16286 0.19366 0.19734 0.20521 0.20856 0.21733 0.22234 0.23081 0.23514 0.24475 0.24608 0.24986 0.24991 0.25394 0.25874 0.27057 0.27793 0.28025 0.28080 0.28350 0.28726 0.29411 0.29515 0.29637 0.30203 0.30879 0.31333 0.32624 0.33140 0.33671 0.33940 0.33994 0.34012 0.34036 0.34053 0.34080 0.34084 0.34088 0.34139 0.34153 0.34218 0.34255 0.34258 0.34296 0.34314 0.34377 0.34486 0.34523 0.34576 0.34626 0.34705 0.34773 0.35002 0.35029 0.35145 0.35194 0.35503 0.35895 0.37375 0.42465 0.42690 0.43238 0.45021 0.46485 0.46825 0.47393 0.47926 0.48797 0.87067 RFO step: Lambda=-2.31646188D-08. 1 2 0.00059492 0.00000019 0.00000014 0.00000006 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 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 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-0.00048 -0.00051 -0.00049 -0.00050 -0.00053 -0.00051 -0.00053 -0.00056 -0.00055 0.00034 0.00041 0.00037 0.00023 0.00030 0.00026 -0.00067 -0.00052 -0.00086 -0.00071 -0.00093 -0.00078 0.00004 -0.00002 -0.00010 -0.00016 -0.00009 -0.00004 0.00005 0.00011 0.00018 0.00008 0.00023 0.00013 0.00003 0.00005 -0.00003 -0.00001 -0.00011 -0.00010 -0.00001 0.00000 -0.00005 -0.00005 -0.00007 -0.00007 3.43055 3.42658 2.40726 2.80297 2.80795 2.80140 2.82915 2.78709 2.61951 2.95149 2.94270 2.09041 2.93112 2.09770 2.92238 2.09357 2.09725 2.92114 2.09259 2.08613 2.92253 2.09536 2.09271 2.09874 2.09174 2.94395 2.11398 2.08704 2.92566 2.09005 2.11371 2.96060 2.08631 2.08468 2.08700 2.08664 2.09495 2.08073 2.08570 2.93102 2.86839 2.08898 2.09824 2.67373 2.68053 2.66546 2.06924 2.66264 2.06485 2.66140 2.66695 2.06719 2.02811 2.08635 1.84333 2.02743 2.08970 2.13943 1.93476 2.00609 1.85873 1.90995 1.85939 1.88802 1.95878 1.95304 1.84137 1.95205 1.87414 1.87725 1.95023 1.90642 1.91559 1.92718 1.89724 1.86522 1.94299 1.90164 1.89464 1.92859 1.91870 1.87569 1.92862 1.91246 1.92103 1.90747 1.92625 1.86695 1.93562 1.91942 1.91227 1.90458 1.92706 1.86353 1.81734 1.95833 1.92215 1.91316 1.97553 1.87869 1.78736 1.94545 1.97117 1.96991 1.91483 1.87624 1.83189 1.93563 1.94100 1.94976 1.93078 1.87590 1.81961 1.91786 1.95263 1.92331 1.96715 1.88317 1.93658 1.94777 1.90553 1.90563 1.89481 1.87169 2.13591 2.11952 2.02759 1.99632 1.90596 1.88101 1.90987 1.91200 1.85315 2.08697 2.12578 2.07003 2.10685 2.10302 2.07331 2.10694 2.09034 2.08561 2.06686 2.11819 2.09814 2.09655 2.10671 2.07991 2.12041 2.07495 2.08783 2.66165 -1.44451 0.64586 -1.37728 0.79974 2.89011 3.01842 0.95079 -1.14158 0.66084 -1.40678 2.78403 -3.09840 1.07406 -1.04044 -0.77254 -2.88326 1.28543 1.87547 -2.19650 -0.16013 -1.02665 1.18456 -3.06225 -1.40329 2.75037 0.68439 1.49137 -0.63815 -2.70413 -0.14559 3.01488 -3.03177 0.12870 -0.88280 -3.09454 1.13303 -3.11330 0.95814 -1.09747 1.13258 -1.07917 -3.13478 3.10979 0.97224 -1.06737 -0.98342 -3.12097 1.12260 1.03572 -1.10183 -3.14145 3.10209 0.97081 -1.06685 -0.96624 -3.09752 1.14800 1.08751 -1.04377 -3.08144 1.00950 -1.09333 3.14144 3.13514 1.03231 -1.01611 -1.10718 3.07318 1.02476 0.97264 -1.13564 3.10434 3.08824 0.97997 -1.06324 -1.12748 3.04743 1.00422 -0.99049 1.12653 -3.11355 1.11532 -3.05084 -1.00774 -3.11936 -1.00233 1.04077 -0.28029 -2.38856 1.80813 1.81804 -0.29023 -2.37673 -2.36766 1.80725 -0.27925 0.56610 -1.49480 2.69698 2.65986 0.59896 -1.49244 -1.53148 2.69081 0.59941 -0.17439 1.88276 -2.29568 1.92453 -2.30150 -0.19676 -2.26962 -0.21246 1.89228 0.13795 2.28460 -1.99272 -3.02232 -0.87568 1.13019 2.21592 -0.95706 0.07140 -3.10159 -1.95361 1.15659 3.10473 -0.03901 -0.00647 3.13297 -3.10320 0.06447 0.00729 -3.10822 -3.13962 0.00110 0.00409 -3.13838 -0.00275 -3.13818 3.11284 -0.02259 0.00193 -3.13892 -3.13876 0.00358 3.13956 -0.00275 -0.00809 3.13278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.002786 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.566575e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 20 20 21 21 22 23 23 22 24 17 6 12 13 7 16 17 7 8 25 9 26 10 27 28 11 29 30 11 31 32 33 34 14 35 36 15 37 38 15 39 40 41 42 43 44 45 18 19 46 47 20 21 22 48 23 49 24 24 50 1.8153 1.8132 1.2739 1.4833 1.4858 1.4824 1.4971 1.4749 1.3862 1.5619 1.5572 1.1062 1.551 1.1101 1.5465 1.1079 1.1098 1.5458 1.1074 1.1039 1.5465 1.1088 1.1074 1.1106 1.1069 1.5579 1.1187 1.1044 1.5482 1.106 1.1185 1.5667 1.104 1.1032 1.1044 1.1042 1.1086 1.1011 1.1037 1.551 1.5179 1.1054 1.1103 1.4149 1.4185 1.4105 1.095 1.409 1.0927 1.4084 1.4113 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 6 6 12 7 7 16 4 4 4 7 7 8 5 5 5 6 6 9 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 4 4 4 14 14 35 4 4 4 15 15 37 12 12 12 15 15 39 13 13 13 14 14 41 5 5 5 43 43 44 3 3 5 17 17 17 19 19 46 18 18 20 19 19 22 19 19 23 1 1 20 21 21 24 2 2 22 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 13 13 16 17 17 7 8 25 8 25 25 6 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 43 44 45 44 45 45 5 18 18 19 46 47 46 47 47 20 21 21 22 48 48 23 49 49 20 24 24 24 50 50 22 23 23 116.2118 119.5438 105.6172 116.1621 119.7335 122.5872 110.849 114.9412 106.4977 109.4323 106.5415 108.1732 112.2303 111.8991 105.5023 111.8485 107.3724 107.5641 111.7416 109.2265 109.7575 110.418 108.7047 106.8696 111.3269 108.9554 108.5521 110.5005 109.9351 107.468 110.5035 109.5743 110.0649 109.2906 110.3661 106.969 110.9034 109.9739 109.5648 109.1257 110.4109 106.7734 104.1249 112.2081 110.1345 109.6113 113.1906 107.639 102.4108 111.4681 112.9404 112.8663 109.71 107.4984 104.9589 110.9035 111.2092 111.7158 110.6251 107.4814 104.2579 109.8862 111.876 110.1965 112.7094 107.8975 110.955 111.5997 109.1801 109.1827 108.5629 107.2441 122.371 121.4436 116.1764 114.3825 109.1926 107.7894 109.4295 109.541 106.1774 119.5723 121.8011 118.6026 120.7154 120.4931 118.7914 120.7186 119.7685 119.4962 118.4241 121.362 120.2139 120.1261 120.7046 119.1683 121.4907 118.8873 119.622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D146 D147 D148 D149 D150 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 16 16 16 17 17 17 7 7 7 17 17 17 7 7 16 16 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 5 5 5 6 6 6 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 3 3 3 5 5 5 17 17 46 46 47 47 18 18 21 21 18 18 20 20 19 19 48 48 19 19 49 49 1 1 20 20 21 21 50 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 8 25 7 8 25 14 35 36 14 35 36 15 37 38 15 37 38 6 9 26 6 9 26 43 44 45 43 44 45 3 18 3 18 5 9 26 5 9 26 5 9 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 15 39 40 15 39 40 15 39 40 14 41 42 14 41 42 14 41 42 13 41 42 13 41 42 13 41 42 19 46 47 19 46 47 20 21 20 21 20 21 22 48 22 48 23 49 23 49 1 24 1 24 24 50 24 50 2 23 2 23 2 22 2 152.5147 -82.7538 37.0133 -78.8804 45.8511 165.6182 172.9703 54.5088 -65.3776 37.8743 -80.5872 159.5264 -177.5386 61.525 -59.6258 -44.2562 -165.1926 73.6567 107.4849 -125.8173 -9.1367 -58.8321 67.8656 -175.4538 -80.3618 157.6295 39.2512 85.5283 -36.4805 -154.8587 -8.3362 172.7386 -173.7413 7.3335 -50.5903 -177.3153 64.903 -178.386 54.8889 -62.8928 64.8839 -61.8412 -179.6229 178.1915 55.722 -61.139 -56.3376 -178.8071 64.3319 59.3565 -63.113 -179.9741 177.7401 55.6256 -61.1211 -55.3556 -177.47 65.7833 62.3114 -59.803 -176.5498 57.838 -62.6466 179.989 179.6236 59.1389 -58.2254 -63.4433 176.072 58.7077 55.7249 -65.0714 177.861 176.941 56.1447 -60.9229 -64.6019 174.6018 57.5342 -56.7503 64.5463 -178.3918 63.9038 -174.7996 -57.7377 -178.7243 -57.4276 59.6343 -16.082 -136.8798 103.5733 104.1445 -16.6533 -136.2002 -135.6835 103.5188 -16.0282 32.413 -85.668 154.5041 152.3804 34.2993 -85.5286 -87.7707 154.1482 34.3203 -9.9644 107.9035 -131.5047 110.296 -131.8361 -11.2443 -130.0087 -12.1408 108.451 7.8847 130.8743 -114.1956 -173.1794 -50.1897 64.7403 127.0014 -54.8059 4.1399 -177.6674 -111.8803 66.3125 177.886 -2.2343 -0.3646 179.5152 -177.7948 3.6963 0.4149 -178.094 -179.8969 0.0583 0.2213 -179.8235 -0.1589 -179.8071 178.354 -1.2942 0.1165 -179.8414 -179.8374 0.2047 179.8865 -0.1546 -0.4599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.12209999999976 AuxInfo=1/0/N:16,11,10,14,15,9,8,21,23,12,13,20,18,19,24,22,7,6,17,2,1,5,4,3/E:(4,5)(10,11)/CRV:8.3,9.3,12.3,14.3,15.3,16.3,19.3,24.1/rA:50ClClO1NNCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s8;s9s10;s4;s4;s12;s13s14;s5;s3s5;s17;s18;s19;s19;s1s20;s21;s2s22s23;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236819 0.000000 5.595511 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4.809833 5.088068 6.471689 7.512104 8.328196 8.000555 9.462966 9.175387 9.851717 3.094768 2.582756 1.781192 0.000000 9.812651 9.920151 3.578443 4.680420 2.735002 3.527349 2.178948 3.972311 1.107351 3.511833 2.194222 5.937754 5.351287 7.050601 6.663203 3.612289 3.435893 4.687631 5.789861 7.071166 5.875752 8.197726 7.190805 8.254305 3.796107 2.478961 5.028707 4.178711 0.000000 8.923744 8.778090 2.374800 4.183785 2.770466 2.849608 2.171177 3.394833 1.103940 2.828185 2.184438 5.109604 5.245381 6.457751 6.470203 4.135792 2.858450 4.315322 5.066433 6.324821 4.959916 7.287741 6.139790 7.213146 2.609778 3.071146 4.236058 4.057706 1.782920 0.000000 10.192718 10.089416 4.049310 4.205562 4.583227 2.831760 3.380456 2.184026 2.814965 1.108812 2.180413 4.716691 5.104651 6.192570 6.402108 5.866223 4.772028 6.301940 6.889033 7.905165 6.823848 8.745932 7.781868 8.695394 2.592733 4.023338 2.523310 3.091618 3.832870 2.645213 0.000000 11.685804 11.801416 5.533897 4.740643 5.442893 3.528389 3.994996 2.189298 3.511162 1.107418 2.193210 5.402360 5.154321 6.676315 6.585539 6.466834 6.001378 7.544713 8.342421 9.342911 8.414169 10.292700 9.457119 10.349603 3.795114 4.178703 2.524298 2.502005 4.359931 3.837416 1.781174 0.000000 11.450745 11.744272 5.119697 4.617511 4.209339 3.423527 2.846425 2.811649 2.189917 2.179603 1.110603 5.826020 4.854794 6.914060 6.390755 4.938546 5.144356 6.580802 7.692362 8.826623 7.886130 9.965462 9.141875 10.111400 4.042591 2.621612 3.817779 2.607938 2.511747 3.101699 3.093054 2.505319 0.000000 11.388242 11.178804 4.835004 5.448697 4.699374 4.013894 3.512879 3.507178 2.181886 2.193396 1.106903 6.454356 6.070523 7.773848 7.550603 5.765787 5.226212 6.700826 7.559770 8.802171 7.429773 9.777403 8.561758 9.674914 4.172417 3.797255 4.359041 3.807979 2.534128 2.501985 2.509417 2.537334 1.779947 0.000000 8.402101 9.546897 4.802391 2.171575 4.853155 2.795772 4.301281 3.085615 5.323804 4.385292 5.461240 1.118686 2.820106 2.201882 3.105800 5.540450 4.987457 5.967368 6.465089 6.748120 7.110053 7.610246 7.933202 8.166165 2.808746 4.692504 2.461467 3.612116 6.315804 5.373877 4.397551 4.943454 5.827038 6.388678 0.000000 6.646035 7.854198 3.640805 2.134768 4.029191 2.837689 4.023201 3.869786 5.116888 4.977768 5.733264 1.104418 3.319313 2.236461 3.356605 4.755802 3.771486 4.479781 4.789924 4.971779 5.512824 5.821026 6.289817 6.431345 2.473781 4.657883 3.644892 4.539096 6.002119 4.956171 4.797421 5.808238 6.251162 6.621080 1.794423 0.000000 9.462931 10.991417 5.250633 2.149614 3.511738 2.883552 3.051416 3.387796 4.453463 4.698891 4.793737 3.344591 1.106007 3.416733 2.225085 3.237116 4.601701 5.450044 6.695826 7.223701 7.635408 8.522327 8.873453 9.272992 3.890298 2.447781 3.871368 2.886294 4.919093 5.181599 5.398783 5.321006 4.499765 5.892349 3.866128 4.179783 0.000000 9.995361 11.417986 5.756329 2.177431 4.616906 2.898817 3.808010 2.799029 5.013837 4.303424 4.948176 2.766606 1.118538 2.938058 2.194585 4.766267 5.463174 6.488121 7.509759 7.966677 8.335721 9.127219 9.450785 9.814136 3.789091 3.477163 2.778663 2.338760 5.756878 5.610456 4.955982 4.697720 4.757225 6.025229 2.773181 3.826504 1.793969 0.000000 8.314445 10.186411 6.343864 3.265859 5.960680 4.547327 5.773444 5.035537 7.099813 6.503001 7.398838 2.207522 3.150286 1.104027 2.225606 6.131347 6.167084 6.707119 7.213774 7.102587 8.174586 7.967966 8.937173 8.846844 4.770964 5.906809 4.535454 5.190796 7.942878 7.276715 6.665837 7.033601 7.563353 8.420414 2.346865 2.877516 4.171418 3.285821 0.000000 6.751371 8.850392 5.474215 3.034789 5.072666 4.412742 5.331691 5.400721 6.747396 6.789374 7.409314 2.210751 3.281644 1.103169 2.211124 5.106171 5.101538 5.310081 5.766236 5.515572 6.872664 6.438230 7.633417 7.444924 4.524730 5.571441 5.194371 5.651243 7.460058 6.842015 6.878272 7.542284 7.647595 8.425329 3.028680 2.408822 4.082884 3.944547 1.779770 0.000000 8.103792 10.229973 5.821629 2.824203 4.452472 4.223766 4.660227 5.128795 6.207094 6.564442 6.841519 3.133943 2.186294 2.206550 1.104394 3.936743 5.068702 5.348042 6.332470 6.371753 7.538524 7.585128 8.588472 8.612723 4.838311 4.439544 5.271269 4.950666 6.697167 6.653950 6.996616 7.280056 6.760294 7.930418 3.974199 3.783773 2.430672 3.074219 3.016187 2.346780 0.000000 9.468921 11.520486 6.889546 3.318797 5.662728 4.657624 5.434023 5.061459 6.886731 6.597219 7.150536 3.327327 2.211376 2.238179 1.104199 5.352155 6.351684 6.887034 7.815886 7.874807 8.919581 9.004637 9.931217 9.973314 5.354862 5.112973 4.932420 4.724890 7.513303 7.399900 7.116706 7.081033 6.972992 8.251338 3.702889 4.276284 2.763155 2.416097 2.409805 2.905343 1.785628 0.000000 7.581373 9.173488 4.137647 2.956024 2.138616 3.539834 2.969794 4.818173 4.367168 5.785911 5.454297 4.065059 3.128566 4.191937 3.477022 1.108585 3.016777 3.253118 4.644486 5.173487 5.750388 6.569429 7.032035 7.386431 4.103925 2.824032 5.478357 4.766280 4.499528 4.831126 6.184643 6.717691 5.440042 6.412944 5.032016 4.290576 2.652211 4.191518 5.263361 4.202144 2.868646 4.383910 0.000000 7.356764 8.614917 3.977178 4.365664 2.140841 4.496863 3.442518 5.825460 4.377341 6.422755 5.740205 5.462278 4.810787 5.800671 5.256995 1.101070 2.718341 2.512767 4.000002 4.762705 4.969184 6.146380 6.306669 6.809980 4.830843 3.486039 6.632981 5.889985 4.143612 4.697657 6.705367 7.426138 5.820180 6.493769 6.424147 5.422390 4.269303 5.820280 6.898675 5.670741 4.612733 6.182934 1.800963 0.000000 8.866524 10.042773 4.428234 3.884112 2.112590 3.851220 2.638318 4.844416 3.610495 5.444327 4.670221 5.264405 3.976360 5.662799 4.802319 1.103713 3.366411 3.879268 5.390484 6.245502 6.220815 7.630667 7.609378 8.230668 4.530705 2.161652 5.763026 4.642743 3.360858 4.314935 5.986296 6.317463 4.473706 5.505493 6.051801 5.537404 3.165248 4.808859 6.686210 5.859004 4.367625 5.589658 1.796154 1.775120 0.000000 5.163165 6.615629 3.225994 4.190750 2.711966 4.554730 4.116554 6.102449 5.119285 6.808602 6.528410 4.716083 5.064577 5.058287 5.122503 2.627648 2.180575 1.105442 2.154619 2.592039 3.461909 4.001221 4.612088 4.829518 4.450356 4.621742 6.633786 6.487078 5.253466 5.012663 6.780344 7.887478 6.914107 7.281746 5.761158 4.277033 5.006580 6.122274 6.126070 4.605015 4.528076 6.171451 2.661086 2.263458 3.708200 0.000000 5.900991 6.607401 3.125313 5.221877 2.793134 5.113496 4.235703 6.563143 4.754781 6.901111 6.290705 5.974289 6.153868 6.577201 6.537635 2.914054 2.165810 1.110331 2.159708 3.203827 2.913293 4.421986 4.215129 4.831515 4.951021 4.795019 7.275033 6.972715 4.585146 4.551676 6.828533 7.993404 6.725276 6.833427 6.911468 5.516625 5.915093 7.140931 7.654139 6.259869 5.998257 7.590118 3.542340 2.228459 3.746133 1.771660 0.000000 2.873423 4.980108 4.499930 5.637876 4.871100 6.184795 6.138953 7.719686 7.081907 8.471638 8.441298 5.568042 6.595672 5.699439 6.239324 4.930607 3.963249 2.745952 2.184783 1.094996 3.436795 2.162454 3.910548 3.426722 5.802463 6.767372 8.001662 8.255647 7.344288 6.740177 8.231934 9.541576 8.963920 9.150378 6.569587 4.826656 6.810431 7.610367 6.583892 4.890767 5.668418 7.225760 4.736072 4.532076 6.018705 2.335292 3.432895 0.000000 5.721844 4.950848 2.587348 6.156558 4.212011 5.610412 5.119817 6.857089 5.021539 6.766243 6.385266 6.536616 7.481760 7.574524 8.015328 5.173241 2.952885 2.782830 2.178307 3.429086 1.092671 3.906969 2.166862 3.430169 4.912906 6.080750 7.393559 7.629194 5.109815 4.209586 6.244149 7.822233 7.208469 6.607923 7.191913 5.755432 7.547478 8.260809 8.495883 7.322670 7.797035 9.117526 5.786297 4.900471 5.957269 3.841445 2.927647 4.346269 0.000000 4.984058 2.890422 4.659095 8.026001 6.554111 7.618753 7.427312 8.821205 7.345125 8.728961 8.580074 8.023969 9.426931 8.987653 9.735277 7.466303 5.198472 4.744529 3.451552 3.909601 2.180818 3.423835 1.093911 2.166376 6.740743 8.439615 9.147801 9.711884 7.536036 6.417083 8.009800 9.728723 9.497356 8.723456 8.600773 7.042745 9.665567 10.183318 9.775587 8.564508 9.537627 10.824340 7.913931 7.127607 8.346040 5.590667 5.004341 5.004314 2.505675 0.000000 0.3260504 0.0913389 0.0810515 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= 285 286 286 286 286 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 102958 LenC2= 17434 LenP2D= 53125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.52D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 281 282 283 283 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1842.46095833471 -1841.80195619296 0.659002141758 -1842.55315406664 -0.751197873682 -1842.85027108377 -0.297117017131 -1842.95015494268 -0.099883858915 -1843.00037022490 -0.050215282214 -1843.00620252239 -0.005832297495 -1843.00726595186 -0.001063429470 -1843.00738135673 -0.000115404868 -1843.00738524445 -0.000003887717 -1843.00720582797 0.000179416473 -1843.00720632954 -0.000000501563 -1843.00720633126 -0.000000001722 -1843.00720717566 -0.000000844399 -1843.00720725791 -0.000000082253 -1843.00720726143 -0.000000003516 -1843.00720726158 -0.000000000153 -1843.00720726165 -0.000000000071 -1843.00720726159 0.000000000065 -1843.00720726 19 1.837524816777e+03 -9.108945558166e+03 3.041125841352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296705. IVT= 307554 IEndB= 307554 NGot= 2818572288 MDV= 1686027244 LenX= 1686027244 LenY= 1685931939 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95108551e+00 5.20021050e-01 -1.54014281e+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 17 17 8 7 7 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 0.012640401 -0.034392405 0.016761531 0.035977934 -0.003641843 0.019351669 0.002891478 0.008082172 0.049372936 0.000523074 0.002478115 -0.004944570 0.035389220 -0.007666719 -0.012622339 -0.011691895 0.006125971 0.010299447 0.002286184 0.008619820 0.022077734 -0.000866511 0.029470932 0.015645906 -0.000401046 0.010977088 0.004612655 0.002364802 0.005815450 0.004452327 -0.002014284 0.004108049 -0.000196404 0.009418488 -0.021938109 -0.000697701 -0.004826063 -0.016853534 -0.020226716 0.002404801 -0.020231224 0.002839135 -0.006544632 -0.011123553 -0.015380548 -0.006596721 -0.000232992 0.002466516 -0.022801960 -0.003755353 -0.039598727 0.008195603 -0.002503029 -0.006518048 -0.028704402 0.001320053 -0.013577572 0.001275121 -0.006080213 0.002091859 0.009744120 0.010226292 0.001643957 -0.009473294 0.013013359 -0.008324310 -0.000319124 0.011686398 -0.003441557 -0.014253913 0.005752417 -0.008900277 0.007499544 0.002474137 0.000261908 -0.003956720 -0.003785389 -0.004012884 0.000227792 -0.009982412 0.001115383 -0.005190006 -0.004825363 -0.007814722 0.001288947 0.002783993 -0.007236885 0.006235974 -0.005645536 0.001746581 0.006162542 0.001090519 0.004945675 -0.005726221 0.001892666 0.005028490 -0.008268894 0.001078006 -0.004292453 0.000945888 0.007291333 0.001525050 -0.005904211 0.010252359 0.009070836 0.006600828 0.002075056 0.003458435 0.003023364 0.006690740 -0.004687884 -0.006347741 0.011672521 0.008162212 -0.002402882 -0.004067650 0.004451336 0.002777928 -0.004207821 0.000048247 0.000359669 -0.001899356 -0.004837928 -0.006030823 -0.000291330 -0.002602835 -0.005858127 -0.006715125 -0.004919989 0.006367780 -0.000335619 0.000203612 -0.004434570 0.005012224 -0.006442454 -0.002370868 -0.004287941 -0.004698390 -0.000823637 0.002497852 -0.006473711 -0.001687209 -0.004301542 0.000914520 -0.002628912 0.004613886 -0.002407474 0.005523185 0.001662648 0.002308421 0.049372936 0.010898248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1843.04769794597 -1843.04770694846 -0.000009002493 -1843.04770692770 0.000000020765 -1843.04770698263 -0.000000054933 -1843.04770698488 -0.000000002246 -1843.04770698706 -0.000000002181 -1843.04770698722 -0.000000000164 -1843.04770698721 0.000000000013 -1843.04770699 8 1.835694025613e+03 -9.059992052785e+03 3.017795298429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296705. IVT= 307554 IEndB= 307554 NGot= 2818572288 MDV= 1686027244 LenX= 1686027244 LenY= 1685931939 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705057 -100.704006 -18.726464 -14.031923 -13.982019 -9.997038 -9.973413 -9.972337 -9.937337 -9.936619 -9.929731 -9.922989 -9.921573 -9.920717 -9.919467 -9.917408 -9.912831 -9.912297 -9.895709 -9.893231 -9.891747 -9.890569 -9.889966 -9.886818 -9.184009 -9.182944 -7.010054 -7.009002 -6.995981 -6.995441 -6.994926 -6.994356 -0.941308 -0.856473 -0.838445 -0.827122 -0.774141 -0.767815 -0.749821 -0.709062 -0.701147 -0.678558 -0.672486 -0.653115 -0.650153 -0.647527 -0.626729 -0.569681 -0.563002 -0.558571 -0.532246 -0.521171 -0.509164 -0.502993 -0.477784 -0.458420 -0.452283 -0.444814 -0.442285 -0.431934 -0.426519 -0.414015 -0.412621 -0.398924 -0.392281 -0.390102 -0.383826 -0.379943 -0.379397 -0.374824 -0.366239 -0.361117 -0.357260 -0.349967 -0.338530 -0.336326 -0.332174 -0.328994 -0.323929 -0.321352 -0.309113 -0.304434 -0.301221 -0.298218 -0.294521 -0.286883 -0.284129 -0.279982 -0.277529 -0.276817 -0.274601 -0.266368 -0.258953 -0.230471 -0.214683 -0.201358 -0.195414 -0.157395 -0.049290 -0.046993 -0.039950 -0.022609 0.020132 0.055387 0.068766 0.072766 0.077587 0.078142 0.087572 0.094799 0.095483 0.103057 0.106715 0.109848 0.113199 0.119002 0.123720 0.127665 0.130290 0.137633 0.145474 0.148744 0.150924 0.154096 0.157232 0.160493 0.162161 0.167108 0.169862 0.179087 0.179931 0.183235 0.188630 0.193366 0.198909 0.201451 0.206150 0.212714 0.215095 0.222060 0.223711 0.230763 0.233183 0.236748 0.242535 0.243987 0.253229 0.256578 0.262368 0.270253 0.274575 0.279370 0.285492 0.289636 0.290099 0.298464 0.303364 0.308023 0.313902 0.316824 0.325815 0.329564 0.331791 0.341125 0.344407 0.348868 0.355258 0.362931 0.366870 0.369840 0.378792 0.382613 0.387309 0.389164 0.392128 0.398008 0.402537 0.405708 0.413961 0.422582 0.424423 0.433170 0.441078 0.442510 0.451240 0.454992 0.461165 0.464784 0.471213 0.474620 0.479058 0.485754 0.493889 0.499719 0.513863 0.519217 0.523602 0.529359 0.534199 0.558095 0.561987 0.578110 0.599557 0.612768 0.620232 0.627941 0.643686 0.655725 0.670184 0.671516 0.672994 0.677492 0.711633 0.720371 0.721152 0.742609 0.754965 0.765685 0.778295 0.798016 0.842013 0.845571 0.859372 0.867000 0.878282 0.894743 0.899466 0.905846 0.914345 0.928995 0.939130 0.944831 0.955310 0.960842 0.974168 0.975775 0.992703 1.004881 1.006197 1.019716 1.033196 1.035218 1.043122 1.054239 1.060850 1.076375 1.082367 1.094883 1.107413 1.118727 1.127850 1.139512 1.158906 1.162149 1.170310 1.172537 1.181922 1.188979 1.205847 1.210455 1.222759 1.233749 1.256054 1.263493 1.281913 1.320758 1.326254 1.401771 1.429433 1.431383 1.440883 1.462751 1.528878 1.560686 1.622599 1.764953 5.856858 5.860486 5.893636 5.900146 5.922021 5.957664 8.750599 8.905805 22.294921 22.446223 22.484131 22.522832 22.536473 22.548625 22.565206 22.592590 22.602709 22.623692 22.630011 22.635414 22.676312 22.676573 22.684006 22.685901 22.698344 22.704835 22.774764 31.536041 31.584862 41.596741 217.645725 217.818503 137.016872 137.016881 29.117039 22.046261 22.048372 15.957972 15.955771 15.955855 15.958524 15.957017 15.955481 15.953803 15.954595 15.954646 15.958423 15.958145 15.954475 15.958360 15.958040 15.958239 15.958316 15.958254 15.956947 15.956811 21.398209 21.398218 20.478809 20.478800 20.497716 20.497981 20.497726 20.498031 2.405611 1.964645 1.772969 1.944728 2.747763 2.024637 1.368333 1.775533 1.443452 1.768454 1.710119 1.508945 1.657398 1.572372 1.716156 1.541269 1.505447 1.410485 1.694193 1.318135 1.399846 1.347392 1.349090 1.378546 1.410569 1.276979 1.208102 0.966644 1.295719 1.431268 1.312730 1.095325 1.208674 1.543080 1.110938 1.296110 1.298055 1.312514 1.201452 1.237640 1.154639 1.570775 1.272220 1.493635 1.448849 1.626253 1.620044 1.413297 1.452807 1.293755 1.279163 1.262522 2.001330 1.294899 1.508217 1.461365 2.258824 1.319432 1.211468 1.365008 2.528207 1.514110 1.770806 2.019206 2.291097 1.713182 1.472751 1.630251 2.633844 2.068863 2.953079 1.092658 1.340931 1.316220 1.286678 1.272643 1.428392 1.145410 1.211290 1.174218 1.259178 1.237860 1.245756 1.234676 1.172074 1.336926 1.246150 1.137609 1.181481 1.281974 1.277276 1.117651 1.359656 1.354300 1.271954 1.501961 1.316499 1.437829 1.430986 1.417294 1.299142 1.389583 1.385671 1.493108 1.315510 1.358250 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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 0.74384 1.22401 0.97475 1.01001 1.09104 0.92335 1.80071 1.78396 1.80274 0.22747 0.22884 0.22759 0.89741 0.68361 0.92037 0.91461 0.60754 0.96800 0.74384 1.22401 0.97473 1.01008 1.09118 0.92115 1.78660 1.80296 1.79785 0.22869 0.22716 0.22801 0.71657 0.92770 0.85773 0.65827 0.94459 0.87749 1.13249 0.85920 0.96691 0.87758 1.28688 1.06870 1.02946 0.43747 0.39157 0.24182 1.15938 0.83086 0.82306 0.78820 1.05922 0.90287 1.05498 0.21131 0.07326 0.23932 1.15922 0.83102 0.81667 0.73846 0.96188 1.13894 0.96633 0.06442 0.36760 0.07880 1.17435 0.81405 0.72677 0.58893 0.92083 0.78791 0.88369 0.10532 -0.04812 0.06954 1.17441 0.81395 0.73022 0.59972 0.80424 0.89046 0.87709 0.05957 0.03554 0.09814 1.17428 0.81416 0.72048 0.64351 0.88329 0.87584 0.90126 0.14876 0.11466 0.18057 1.17427 0.81418 0.72043 0.64839 0.90450 0.85029 0.91226 0.13795 0.10412 0.16248 1.17430 0.81424 0.72185 0.63598 0.92030 0.85185 0.88252 0.18558 0.06881 0.13892 1.17430 0.81425 0.72233 0.63069 0.87999 0.89941 0.87442 0.13610 0.15350 0.10595 1.17436 0.81418 0.73301 0.62965 0.93979 0.81394 0.86729 0.22027 0.05189 0.13491 1.17434 0.81419 0.73101 0.63276 0.84423 0.87669 0.90573 0.10621 0.10389 0.17122 1.17431 0.81425 0.72539 0.61850 0.89891 0.88497 0.86690 0.18861 0.14191 0.12807 1.17432 0.81421 0.72624 0.62249 0.90014 0.85825 0.89004 0.20172 0.10484 0.17215 1.17425 0.81433 0.73432 0.72477 0.95124 0.93805 0.80120 0.20189 0.21538 0.11176 1.17455 0.81412 0.78785 0.25375 0.86372 0.76536 0.84770 0.03628 0.13964 0.03629 1.17420 0.81407 0.71687 0.75045 0.87279 0.92610 0.90298 0.12309 0.24230 0.19366 1.17440 0.81397 0.75633 0.38726 0.86147 0.90063 0.81728 -0.05205 -0.25200 0.03630 1.17437 0.81398 0.75065 0.54813 0.86955 0.92337 0.82806 0.12540 0.18667 0.22879 1.17439 0.81402 0.75562 0.54785 0.87224 0.93594 0.80349 0.07079 0.21753 0.15806 1.17445 0.81392 0.74091 0.66792 0.89915 0.77201 0.87586 0.03995 -0.06331 0.13234 1.17438 0.81406 0.75350 0.52145 0.88899 0.89696 0.83063 0.08092 0.04114 0.21770 1.17445 0.81394 0.74106 0.68424 0.78214 0.93003 0.83476 0.02690 -0.00967 0.13716 0.51183 0.22495 0.51823 0.29198 0.51435 0.28032 0.51502 0.28840 0.51437 0.29465 0.50895 0.23386 0.51286 0.28333 0.51456 0.29134 0.51379 0.30149 0.51446 0.28379 0.51477 0.30379 0.51668 0.24977 0.51923 0.27406 0.51448 0.29038 0.51556 0.27094 0.51639 0.25780 0.51606 0.26570 0.51466 0.27769 0.50861 0.23799 0.51569 0.23700 0.51284 0.25960 0.51168 0.23953 0.50576 0.25069 0.51226 0.23124 0.51240 0.22669 0.51111 0.23337 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 Cl Cl O N N 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 -0.029859 -0.018604 -0.292072 -0.142461 -0.123326 -0.023277 -0.083354 -0.456817 -0.428877 -0.394334 -0.390935 -0.379289 -0.360271 -0.441824 -0.464388 -0.667175 0.280747 -0.716515 0.556440 -0.448952 -0.349928 -0.053206 -0.219735 -0.115022 0.263218 0.189794 0.205323 0.196580 0.190979 0.257192 0.203804 0.194102 0.184721 0.201745 0.181431 0.233550 0.206707 0.195137 0.213504 0.225812 0.218246 0.207654 0.253399 0.247304 0.227557 0.248792 0.243551 0.256503 0.260911 0.255519 0.00000 -2.28295963e+00 5.56451187e-01 -1.26665448e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8027 1.4144 -3.2195 6.7851 -170.7324 -157.2450 -151.3976 10.7663 -0.7330 -0.4408 -10.9407 2.5466 8.3941 10.7663 -0.7330 -0.4408 -310.4931 119.1373 -7.7465 -73.8737 98.4767 1.5834 -64.8324 40.4348 4.3310 9.5432 -13231.0596 -3692.3955 -1336.8245 1433.7808 20.6097 1177.8556 -112.5191 14.1369 -135.1219 -2742.1885 -2318.2640 -839.0737 -22.2073 -6.4308 370.8180 0 -1843.047707 7.414E-9 1.195E-5 -8.1341362,1.893363,6.2407732,8.0045145,-0.5449525,-0.3277527 C01 [X(C19H26Cl2N2O1)] -2.2829596 0.5564512 -1.2666545 @ 0.000004184 -0.000012735 0.000006963 0.000014367 0.000004603 0.000016050 0.000011407 -0.000006770 0.000003580 0.000005939 0.000023537 -0.000014894 0.000050076 -0.000011444 -0.000025711 0.000007633 -0.000012000 -0.000019563 -0.000014669 -0.000025989 0.000002184 -0.000001921 0.000000153 0.000007900 0.000011939 0.000007611 -0.000005880 -0.000005876 -0.000007749 -0.000000816 -0.000003950 0.000009401 -0.000009928 -0.000002772 -0.000009926 0.000032480 -0.000016303 -0.000013108 0.000008668 0.000009219 0.000003760 0.000011018 0.000002430 0.000005364 0.000000700 -0.000004782 -0.000004697 0.000023562 -0.000045629 0.000030517 -0.000011018 0.000013304 -0.000025461 0.000012850 -0.000001303 -0.000023970 -0.000008803 -0.000017673 0.000005008 -0.000002580 0.000007289 0.000015406 0.000003088 0.000014399 0.000026915 0.000027553 0.000009597 0.000010740 0.000009104 -0.000027785 -0.000012273 -0.000016023 -0.000002643 0.000008168 -0.000006747 0.000007710 0.000006674 -0.000001740 -0.000005878 0.000000476 -0.000004243 -0.000004475 -0.000001734 -0.000014501 -0.000001093 -0.000000885 -0.000010178 -0.000006502 0.000003952 -0.000008423 0.000000099 0.000010852 -0.000005894 0.000000281 0.000006392 -0.000007567 -0.000006176 -0.000000381 -0.000010503 -0.000002292 0.000003635 -0.000015252 0.000003263 0.000015233 0.000001624 0.000000212 0.000003691 -0.000001972 0.000000543 -0.000003735 0.000000338 0.000002773 0.000002480 0.000004097 -0.000001803 0.000003346 0.000007911 -0.000000436 -0.000003980 0.000010913 0.000000880 -0.000002911 0.000007826 0.000001250 -0.000003561 0.000003860 0.000004776 -0.000014771 -0.000000864 -0.000004359 -0.000006355 -0.000001227 0.000004627 -0.000003196 -0.000007300 0.000012695 -0.000007464 -0.000001409 -0.000013676 0.000009709 -0.000001668 0.000001010 -0.000004382 0.000013884 -0.000005537 -0.000002909 -0.000000971 -0.000004368 0.000004762 -0.000000480 343.12209999999976 AuxInfo=1/0/N:16,11,10,14,15,9,8,21,23,12,13,20,18,19,24,22,7,6,17,2,1,5,4,3/E:(4,5)(10,11)/CRV:8.3,9.3,12.3,14.3,15.3,16.3,19.3,24.1/rA:50ClClO1NNCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s8;s9s10;s4;s4;s12;s13s14;s5;s3s5;s17;s18;s19;s19;s1s20;s21;s2s22s23;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000005619 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H26Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.12209999999976 0 1 AuxInfo=1/0/N:16,11,10,14,15,9,8,21,23,12,13,20,18,19,24,22,7,6,17,2,1,5,4,3/E:(4,5)(10,11)/CRV:8.3,9.3,12.3,14.3,15.3,16.3,19.3,24.1/rA:50ClClO1NNCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s8;s9s10;s4;s4;s12;s13s14;s5;s3s5;s17;s18;s19;s19;s1s20;s21;s2s22s23;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27987.inp" -scrdir="/scratch/" chk=000005619-Freq.chk nprocshared=8 mem=21GB #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 000005619 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000294 0.000065 0.072223 0.023795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.152597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2363.4550108989 308 704 308 98 98 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.12209999999976 AuxInfo=1/0/N:16,11,10,14,15,9,8,21,23,12,13,20,18,19,24,22,7,6,17,2,1,5,4,3/E:(4,5)(10,11)/CRV:8.3,9.3,12.3,14.3,15.3,16.3,19.3,24.1/rA:50ClClO1NNCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s8;s9s10;s4;s4;s12;s13s14;s5;s3s5;s17;s18;s19;s19;s1s20;s21;s2s22s23;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300315 0.000000 6.556948 6.641565 0.000000 8.027826 9.283264 3.711506 0.000000 7.537924 8.347432 2.331355 2.908289 0.000000 8.534363 9.280211 3.035926 1.483255 2.539708 0.000000 8.699836 9.350910 2.824907 2.507705 1.497101 1.561889 0.000000 9.983781 10.581835 4.308608 2.563779 3.892150 1.557216 2.546128 0.000000 9.479316 9.623213 3.049458 3.885047 2.525708 2.578446 1.551048 2.976208 0.000000 10.647248 10.797418 4.441693 3.914983 4.389017 2.569151 2.984657 1.546459 2.546972 0.000000 10.783928 10.869447 4.317321 4.400942 3.890710 3.010306 2.557173 2.541393 1.545781 1.546523 0.000000 7.574730 8.921322 4.222331 1.485850 4.081068 2.520847 3.824280 3.333866 5.044411 4.669436 5.476691 0.000000 9.075403 10.607393 5.082983 1.482397 3.780761 2.562406 3.277354 3.059754 4.686999 4.539929 4.967380 2.364567 0.000000 7.675547 9.536718 5.443085 2.400931 4.924874 3.794752 4.875465 4.554538 6.269844 6.013248 6.735977 1.557868 2.458909 0.000000 8.561361 10.503950 5.817243 2.362413 4.651806 3.786134 4.538267 4.453835 6.029373 5.963929 6.454337 2.478194 1.548218 1.566680 0.000000 7.774338 9.018797 3.681621 3.412994 1.474870 3.534268 2.522627 4.800749 3.672006 5.494663 4.909769 4.643422 3.798017 5.055830 4.430853 0.000000 6.420643 6.988124 1.273875 3.433126 1.386209 3.072681 2.494281 4.523012 3.138376 4.896361 4.568591 4.194668 4.619379 5.149750 5.267880 2.509793 0.000000 5.303276 6.172091 2.467741 4.448609 2.494812 4.457395 3.889730 5.972439 4.594041 6.441362 6.072255 5.023305 5.506805 5.656281 5.803844 2.873567 1.551004 0.000000 4.110477 4.654865 2.862474 5.365280 3.828031 5.366072 5.063036 6.853088 5.601450 7.242457 7.031533 5.587492 6.573379 6.257321 6.726295 4.374684 2.579433 1.517908 0.000000 2.778940 4.128170 4.020422 5.873867 4.844100 6.174791 6.083808 7.687163 6.815766 8.259508 8.198246 5.826077 6.998253 6.221301 6.836946 5.167488 3.709705 2.534919 1.414892 0.000000 4.629490 4.103867 2.942971 6.173045 4.496040 5.874102 5.543085 7.229119 5.711269 7.339352 7.092782 6.379742 7.494332 7.269482 7.818321 5.307642 3.151020 2.566189 1.418463 2.436300 0.000000 1.815337 2.817658 4.954239 7.023571 6.133209 7.278286 7.295976 8.733849 7.908069 9.229255 9.250506 6.783755 8.209482 7.195908 7.990564 6.557867 4.901377 3.838352 2.455626 1.410490 2.814598 0.000000 4.125318 2.784222 4.127619 7.275405 5.861301 7.024563 6.850763 8.333100 6.977625 8.415212 8.285701 7.264993 8.635962 8.119502 8.844791 6.667913 4.492631 3.858353 2.457479 2.815749 1.409003 2.437227 0.000000 2.817832 1.813223 5.003326 7.656041 6.566764 7.658730 7.633158 9.030050 7.983222 9.304245 9.294280 7.449994 8.959657 8.090369 8.925360 7.207294 5.223563 4.359141 2.841915 2.443834 2.443987 1.408374 1.411278 0.000000 7.921899 8.410293 2.347794 2.087009 2.786909 1.106199 2.155689 2.173274 2.789013 2.784781 3.351603 2.581576 3.439586 4.054731 4.422490 4.026518 2.792100 4.187569 4.820445 5.641170 5.161691 6.610355 6.205952 6.863709 0.000000 9.452214 10.313050 3.891453 2.767741 2.088523 2.169588 1.110068 2.770559 2.162675 3.347790 2.787650 4.229888 3.001600 5.033534 4.352856 2.464557 3.364087 4.573316 5.887664 6.843160 6.483814 8.126295 7.825181 8.562654 3.061080 0.000000 10.080042 10.717204 4.840647 2.794314 4.713610 2.188270 3.508052 1.107871 3.989408 2.194156 3.508289 3.060993 3.255821 4.274731 4.429528 5.615104 5.174442 6.562151 7.292779 7.991933 7.672029 8.946303 8.661523 9.257425 2.518741 3.778724 0.000000 10.668301 11.461706 5.099670 2.843631 4.193784 2.196587 2.817795 1.109805 3.368789 2.173473 2.795561 3.803814 2.784301 4.733912 4.280511 4.809833 5.088068 6.471689 7.512105 8.328196 8.000555 9.462966 9.175387 9.851717 3.094767 2.582755 1.781192 0.000000 9.812651 9.920151 3.578443 4.680420 2.735002 3.527350 2.178948 3.972312 1.107351 3.511833 2.194222 5.937754 5.351288 7.050601 6.663204 3.612288 3.435893 4.687631 5.789861 7.071166 5.875752 8.197726 7.190806 8.254305 3.796107 2.478962 5.028707 4.178711 0.000000 8.923745 8.778090 2.374800 4.183785 2.770466 2.849608 2.171176 3.394833 1.103940 2.828186 2.184438 5.109603 5.245382 6.457750 6.470203 4.135792 2.858450 4.315322 5.066433 6.324820 4.959916 7.287741 6.139790 7.213146 2.609778 3.071146 4.236058 4.057706 1.782920 0.000000 10.192718 10.089416 4.049310 4.205563 4.583228 2.831760 3.380456 2.184026 2.814965 1.108811 2.180412 4.716691 5.104651 6.192570 6.402108 5.866223 4.772028 6.301940 6.889033 7.905165 6.823848 8.745932 7.781869 8.695394 2.592733 4.023337 2.523309 3.091618 3.832870 2.645213 0.000000 11.685805 11.801416 5.533897 4.740644 5.442894 3.528389 3.994996 2.189298 3.511163 1.107418 2.193211 5.402361 5.154321 6.676315 6.585539 6.466834 6.001378 7.544714 8.342422 9.342911 8.414170 10.292700 9.457120 10.349603 3.795114 4.178703 2.524298 2.502005 4.359932 3.837417 1.781174 0.000000 11.450746 11.744272 5.119697 4.617512 4.209339 3.423527 2.846425 2.811649 2.189917 2.179603 1.110603 5.826020 4.854795 6.914060 6.390756 4.938545 5.144356 6.580802 7.692363 8.826623 7.886130 9.965462 9.141875 10.111400 4.042591 2.621612 3.817780 2.607939 2.511747 3.101699 3.093054 2.505320 0.000000 11.388242 11.178804 4.835004 5.448698 4.699374 4.013893 3.512879 3.507179 2.181886 2.193396 1.106903 6.454356 6.070523 7.773848 7.550603 5.765787 5.226212 6.700826 7.559770 8.802171 7.429772 9.777403 8.561758 9.674914 4.172417 3.797255 4.359040 3.807980 2.534128 2.501985 2.509417 2.537335 1.779946 0.000000 8.402102 9.546897 4.802391 2.171575 4.853156 2.795771 4.301281 3.085615 5.323805 4.385292 5.461240 1.118686 2.820106 2.201882 3.105800 5.540450 4.987457 5.967368 6.465090 6.748120 7.110053 7.610247 7.933202 8.166165 2.808745 4.692504 2.461467 3.612115 6.315804 5.373877 4.397551 4.943454 5.827038 6.388677 0.000000 6.646036 7.854199 3.640805 2.134768 4.029192 2.837689 4.023201 3.869785 5.116889 4.977768 5.733263 1.104418 3.319313 2.236461 3.356605 4.755802 3.771486 4.479781 4.789925 4.971780 5.512824 5.821027 6.289817 6.431345 2.473781 4.657882 3.644892 4.539096 6.002119 4.956171 4.797422 5.808238 6.251162 6.621080 1.794423 0.000000 9.462931 10.991417 5.250632 2.149613 3.511739 2.883552 3.051416 3.387796 4.453463 4.698891 4.793737 3.344591 1.106007 3.416733 2.225085 3.237116 4.601700 5.450044 6.695826 7.223701 7.635408 8.522327 8.873453 9.272992 3.890297 2.447781 3.871369 2.886294 4.919093 5.181599 5.398783 5.321006 4.499765 5.892349 3.866128 4.179783 0.000000 9.995361 11.417986 5.756328 2.177431 4.616906 2.898816 3.808009 2.799029 5.013837 4.303423 4.948175 2.766606 1.118537 2.938058 2.194584 4.766266 5.463173 6.488121 7.509759 7.966676 8.335721 9.127219 9.450784 9.814135 3.789090 3.477162 2.778663 2.338759 5.756878 5.610455 4.955982 4.697720 4.757225 6.025229 2.773181 3.826504 1.793968 0.000000 8.314445 10.186411 6.343864 3.265859 5.960681 4.547327 5.773444 5.035537 7.099813 6.503002 7.398838 2.207522 3.150285 1.104028 2.225605 6.131347 6.167084 6.707119 7.213775 7.102587 8.174586 7.967966 8.937173 8.846844 4.770964 5.906809 4.535454 5.190796 7.942878 7.276715 6.665838 7.033601 7.563354 8.420414 2.346865 2.877516 4.171417 3.285821 0.000000 6.751371 8.850391 5.474215 3.034789 5.072666 4.412743 5.331691 5.400721 6.747397 6.789375 7.409314 2.210751 3.281644 1.103169 2.211124 5.106171 5.101538 5.310081 5.766236 5.515572 6.872664 6.438230 7.633417 7.444924 4.524730 5.571441 5.194372 5.651243 7.460058 6.842015 6.878272 7.542284 7.647595 8.425329 3.028680 2.408822 4.082884 3.944547 1.779770 0.000000 8.103793 10.229974 5.821630 2.824202 4.452472 4.223766 4.660227 5.128796 6.207094 6.564443 6.841519 3.133943 2.186294 2.206550 1.104394 3.936743 5.068703 5.348042 6.332471 6.371754 7.538524 7.585128 8.588472 8.612723 4.838311 4.439544 5.271270 4.950666 6.697167 6.653950 6.996617 7.280056 6.760295 7.930419 3.974200 3.783773 2.430671 3.074219 3.016187 2.346780 0.000000 9.468922 11.520485 6.889546 3.318796 5.662728 4.657624 5.434022 5.061459 6.886731 6.597219 7.150536 3.327327 2.211375 2.238179 1.104198 5.352154 6.351683 6.887034 7.815886 7.874807 8.919581 9.004637 9.931217 9.973313 5.354862 5.112972 4.932420 4.724890 7.513303 7.399899 7.116706 7.081033 6.972992 8.251338 3.702889 4.276284 2.763154 2.416097 2.409805 2.905343 1.785627 0.000000 7.581374 9.173488 4.137647 2.956023 2.138616 3.539834 2.969794 4.818173 4.367168 5.785911 5.454297 4.065060 3.128567 4.191937 3.477023 1.108584 3.016777 3.253118 4.644486 5.173487 5.750388 6.569429 7.032034 7.386431 4.103925 2.824032 5.478358 4.766280 4.499527 4.831126 6.184643 6.717691 5.440042 6.412944 5.032017 4.290576 2.652211 4.191518 5.263362 4.202144 2.868646 4.383910 0.000000 7.356764 8.614918 3.977178 4.365664 2.140841 4.496864 3.442519 5.825461 4.377341 6.422755 5.740205 5.462278 4.810787 5.800671 5.256996 1.101071 2.718341 2.512767 4.000002 4.762706 4.969184 6.146380 6.306669 6.809980 4.830844 3.486040 6.632981 5.889986 4.143612 4.697657 6.705367 7.426139 5.820180 6.493769 6.424147 5.422391 4.269303 5.820280 6.898676 5.670741 4.612734 6.182934 1.800963 0.000000 8.866524 10.042773 4.428234 3.884112 2.112590 3.851220 2.638319 4.844416 3.610495 5.444327 4.670220 5.264405 3.976361 5.662799 4.802319 1.103713 3.366411 3.879268 5.390484 6.245502 6.220815 7.630667 7.609378 8.230668 4.530705 2.161652 5.763026 4.642743 3.360858 4.314934 5.986296 6.317464 4.473706 5.505492 6.051801 5.537404 3.165248 4.808858 6.686210 5.859004 4.367625 5.589658 1.796154 1.775120 0.000000 5.163166 6.615629 3.225995 4.190749 2.711966 4.554731 4.116554 6.102450 5.119285 6.808603 6.528410 4.716083 5.064577 5.058287 5.122503 2.627649 2.180575 1.105442 2.154619 2.592038 3.461909 4.001221 4.612088 4.829518 4.450356 4.621742 6.633786 6.487078 5.253466 5.012662 6.780345 7.887478 6.914107 7.281746 5.761158 4.277033 5.006580 6.122273 6.126071 4.605015 4.528076 6.171451 2.661086 2.263458 3.708201 0.000000 5.900992 6.607401 3.125313 5.221877 2.793133 5.113496 4.235702 6.563143 4.754780 6.901111 6.290704 5.974289 6.153868 6.577200 6.537636 2.914054 2.165810 1.110331 2.159708 3.203827 2.913293 4.421986 4.215129 4.831515 4.951021 4.795019 7.275033 6.972715 4.585145 4.551675 6.828533 7.993404 6.725276 6.833427 6.911468 5.516625 5.915093 7.140930 7.654140 6.259869 5.998258 7.590117 3.542339 2.228459 3.746133 1.771660 0.000000 2.873424 4.980108 4.499931 5.637875 4.871099 6.184795 6.138952 7.719685 7.081907 8.471638 8.441297 5.568041 6.595672 5.699438 6.239324 4.930607 3.963248 2.745951 2.184783 1.094996 3.436796 2.162455 3.910547 3.426722 5.802463 6.767371 8.001662 8.255646 7.344288 6.740176 8.231934 9.541576 8.963920 9.150377 6.569587 4.826657 6.810430 7.610366 6.583892 4.890767 5.668418 7.225760 4.736071 4.532076 6.018705 2.335291 3.432895 0.000000 5.721844 4.950848 2.587349 6.156558 4.212011 5.610412 5.119817 6.857089 5.021539 6.766243 6.385266 6.536616 7.481760 7.574524 8.015329 5.173241 2.952886 2.782829 2.178307 3.429085 1.092670 3.906968 2.166862 3.430168 4.912906 6.080750 7.393559 7.629194 5.109815 4.209587 6.244149 7.822233 7.208469 6.607923 7.191913 5.755432 7.547478 8.260809 8.495883 7.322669 7.797035 9.117525 5.786297 4.900471 5.957269 3.841444 2.927646 4.346268 0.000000 4.984058 2.890422 4.659095 8.026000 6.554110 7.618753 7.427311 8.821204 7.345125 8.728961 8.580074 8.023969 9.426931 8.987652 9.735277 7.466303 5.198472 4.744528 3.451552 3.909600 2.180818 3.423834 1.093911 2.166376 6.740743 8.439615 9.147800 9.711884 7.536036 6.417083 8.009800 9.728723 9.497355 8.723455 8.600772 7.042744 9.665566 10.183316 9.775586 8.564508 9.537627 10.824340 7.913931 7.127606 8.346039 5.590666 5.004341 5.004313 2.505675 0.000000 C19H26Cl2N2O 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 0 343.12209999999976 AuxInfo=1/0/N:16,11,10,14,15,9,8,21,23,12,13,20,18,19,24,22,7,6,17,2,1,5,4,3/E:(4,5)(10,11)/CRV:8.3,9.3,12.3,14.3,15.3,16.3,19.3,24.1/rA:50ClClO1NNCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s8;s9s10;s4;s4;s12;s13s14;s5;s3s5;s17;s18;s19;s19;s1s20;s21;s2s22s23;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3260504 0.0913389 0.0810515 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= 20910 NPrTT= 102958 LenC2= 17434 LenP2D= 53125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.52D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 280 281 282 282 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1842.55108665150 -1841.84059123595 0.710495415551 -1842.61091362623 -0.770322390280 -1842.93879086587 -0.327877239642 -1842.99159642056 -0.052805554687 -1843.04182350215 -0.050227081592 -1843.04656164315 -0.004738140997 -1843.04742629042 -0.000864647271 -1843.04754444762 -0.000118157199 -1843.04755092458 -0.000006476963 -1843.04754645566 0.000004468920 -1843.04754672438 -0.000000268719 -1843.04754713934 -0.000000414959 -1843.04754772034 -0.000000581003 -1843.04754784882 -0.000000128477 -1843.04754785285 -0.000000004033 -1843.04754785339 -0.000000000537 -1843.04754785339 -0.000000000004 -1843.04754785343 -0.000000000041 -1843.04754785 19 1.835694652148e+03 -9.059992064080e+03 3.017794853180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297217. IVT= 308066 IEndB= 308066 NGot= 2818572288 MDV= 1686026732 LenX= 1686026732 LenY= 1685931427 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= 47586 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147003850. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 3.67D+02 7.57D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 8.42D+01 1.84D+00. 150 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 4.28D-01 1.26D-01. 150 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.04D-03 3.86D-03. 86 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.42D-07 2.40D-05. 7 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.32D-11 1.81D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.91D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 695 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.130 17.458 234.052 -27.336 12.927 183.104 447.587 25.016 403.365 -80.346 43.183 334.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5398.800S 2017-04-14T02:51:46.000+02:00 -100.70506 -100.70402 -18.72649 -14.03193 -13.98202 -9.99706 -9.97342 -9.97234 -9.93732 -9.93663 -9.92974 -9.92300 -9.92158 -9.92072 -9.91944 -9.91741 -9.91284 -9.91230 -9.89571 -9.89323 -9.89173 -9.89055 -9.88994 -9.88681 -9.18401 -9.18295 -7.01005 -7.00901 -6.99598 -6.99544 -6.99494 -6.99437 -0.94133 -0.85648 -0.83845 -0.82713 -0.77414 -0.76782 -0.74980 -0.70906 -0.70114 -0.67856 -0.67249 -0.65311 -0.65016 -0.64753 -0.62673 -0.56968 -0.56301 -0.55857 -0.53225 -0.52117 -0.50916 -0.50299 -0.47778 -0.45842 -0.45229 -0.44480 -0.44229 -0.43193 -0.42652 -0.41402 -0.41262 -0.39892 -0.39227 -0.39010 -0.38383 -0.37994 -0.37940 -0.37483 -0.36624 -0.36112 -0.35726 -0.34998 -0.33853 -0.33633 -0.33218 -0.32900 -0.32393 -0.32135 -0.30912 -0.30444 -0.30122 -0.29822 -0.29452 -0.28688 -0.28413 -0.27999 -0.27753 -0.27682 -0.27460 -0.26637 -0.25896 -0.23048 -0.21469 -0.20138 -0.19543 -0.15740 -0.04930 -0.04700 -0.03995 -0.02263 0.02013 0.05539 0.06877 0.07279 0.07757 0.07814 0.08757 0.09481 0.09547 0.10306 0.10670 0.10985 0.11320 0.11899 0.12372 0.12768 0.13029 0.13763 0.14547 0.14872 0.15092 0.15408 0.15723 0.16050 0.16216 0.16710 0.16986 0.17907 0.17994 0.18323 0.18862 0.19336 0.19891 0.20144 0.20612 0.21271 0.21508 0.22204 0.22370 0.23077 0.23319 0.23672 0.24255 0.24399 0.25323 0.25658 0.26236 0.27024 0.27457 0.27937 0.28550 0.28963 0.29012 0.29844 0.30336 0.30801 0.31387 0.31682 0.32578 0.32955 0.33178 0.34112 0.34438 0.34884 0.35525 0.36294 0.36689 0.36985 0.37880 0.38260 0.38730 0.38913 0.39215 0.39798 0.40254 0.40571 0.41395 0.42255 0.42442 0.43319 0.44107 0.44251 0.45123 0.45494 0.46116 0.46475 0.47121 0.47462 0.47910 0.48576 0.49391 0.49970 0.51387 0.51921 0.52361 0.52937 0.53418 0.55810 0.56206 0.57813 0.59958 0.61275 0.62022 0.62786 0.64366 0.65576 0.67020 0.67153 0.67300 0.67752 0.71163 0.72036 0.72115 0.74264 0.75497 0.76573 0.77833 0.79803 0.84201 0.84558 0.85936 0.86700 0.87830 0.89475 0.89948 0.90584 0.91435 0.92898 0.93912 0.94485 0.95532 0.96085 0.97417 0.97578 0.99271 1.00489 1.00620 1.01971 1.03322 1.03521 1.04313 1.05425 1.06086 1.07638 1.08237 1.09491 1.10743 1.11876 1.12786 1.13950 1.15890 1.16214 1.17030 1.17252 1.18193 1.18900 1.20584 1.21044 1.22274 1.23374 1.25606 1.26351 1.28191 1.32075 1.32627 1.40178 1.42942 1.43137 1.44086 1.46275 1.52887 1.56067 1.62259 1.76489 5.85685 5.86047 5.89362 5.90014 5.92201 5.95766 8.75059 8.90579 22.29491 22.44622 22.48413 22.52282 22.53648 22.54862 22.56520 22.59259 22.60272 22.62370 22.63000 22.63542 22.67631 22.67658 22.68402 22.68590 22.69836 22.70485 22.77476 31.53604 31.58486 41.59671 217.64572 217.81850 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 Cl Cl O N N 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 -0.029904 -0.018589 -0.291927 -0.142670 -0.123260 -0.023013 -0.082934 -0.456736 -0.428684 -0.393905 -0.391393 -0.379244 -0.360040 -0.441874 -0.464391 -0.667485 0.280402 -0.716307 0.556479 -0.449023 -0.349923 -0.053114 -0.219780 -0.115045 0.263106 0.189637 0.205280 0.196475 0.190989 0.257083 0.203675 0.194069 0.184739 0.201750 0.181395 0.233542 0.206648 0.195078 0.213519 0.225818 0.218235 0.207652 0.253455 0.247341 0.227627 0.248748 0.243512 0.256552 0.260911 0.255524 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 Cl O N N C C C C C C C C C C C C C C C C C C C -0.029904 -0.018589 -0.291927 -0.142670 -0.123260 0.240093 0.106703 -0.054980 0.019388 0.003839 -0.004904 0.035693 0.041687 -0.002538 -0.038504 0.060939 0.280402 -0.224047 0.556479 -0.192472 -0.089012 -0.053114 0.035744 -0.115045 0.00000 -2.35033902e+00 1.60454782e-01 1.25506509e+00 2.88129663e+02 1.74580263e+01 2.34051874e+02 -2.73359825e+01 1.29271155e+01 1.83104070e+02 -19.2392 -7.6098 0.0013 0.0014 0.0019 2.4976 12.2321 17.0942 32.5901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.8953 15.6864 32.4032 48.2306 54.6820 65.4381 75.5427 86.1077 97.8089 106.6545 134.1451 139.3690 155.8563 167.1302 181.5339 202.3389 218.9495 221.7097 230.8052 258.8072 272.8384 305.4731 322.3098 330.0083 362.7125 395.3432 409.8038 431.0290 438.6827 440.7120 453.2192 457.4635 485.7354 530.0374 563.0215 575.0224 608.9962 621.0491 654.7098 674.1768 684.5213 700.9277 757.8665 775.9502 794.9391 824.8460 834.2774 845.7058 852.7251 865.1236 874.0656 877.4283 893.9908 897.1784 933.8937 943.0704 952.6843 954.6658 965.1705 969.3686 1002.9047 1018.4789 1041.0772 1051.8805 1061.2193 1082.6665 1090.2382 1096.3139 1102.2089 1109.3564 1121.3258 1122.6884 1135.0077 1146.6085 1151.6536 1184.7654 1187.1798 1188.9592 1196.4469 1205.9352 1215.7523 1223.6078 1239.3502 1249.5102 1254.4967 1260.1108 1273.8724 1281.0788 1286.2310 1287.5264 1308.9103 1312.2572 1319.2959 1326.8160 1336.0666 1338.5735 1343.6954 1347.6632 1373.1722 1386.7040 1392.1027 1399.4470 1433.5673 1449.3863 1459.2888 1464.2424 1465.0409 1465.6570 1472.3264 1479.9616 1480.7508 1482.5431 1486.9421 1492.8948 1498.7576 1572.2444 1586.6978 1600.7966 2856.5677 2867.1189 2961.5899 2961.8576 2963.7588 2964.8938 2973.4861 2974.5765 2994.4727 3004.0976 3015.5687 3016.0559 3025.0024 3029.3683 3030.9432 3036.7338 3036.9993 3040.6168 3057.5872 3063.3958 3070.7542 3087.9472 3100.5733 3148.6467 3160.4222 3183.5920 7.1190 5.4845 5.6655 2.8265 4.9020 3.1494 3.2124 1.9972 3.5109 3.6990 2.4491 1.9593 2.7693 5.6376 9.3850 4.4760 4.0702 2.4165 2.5980 4.5104 3.7702 2.1925 4.4560 2.4712 5.2263 3.4406 3.7195 5.3003 3.2305 3.2128 5.1166 2.9636 2.6061 3.5631 3.7065 3.9842 4.7327 2.5044 6.4079 3.1397 4.8594 4.1255 1.5923 2.1088 1.8222 1.7712 1.8381 2.0929 2.1739 2.3727 1.7935 1.6464 2.4173 2.3154 2.1059 1.7701 2.3904 1.6751 1.8902 1.5653 5.3673 3.1769 1.7353 1.4962 2.4136 1.8806 1.5624 1.4115 2.2623 2.4370 2.0886 2.0014 2.0490 1.5179 2.7253 1.3395 1.4368 1.4815 1.7136 1.5464 1.7720 1.4854 1.3777 1.4590 1.4879 1.5660 1.6674 1.2576 1.3500 1.3224 1.4984 1.3417 1.3646 1.3890 1.4387 1.4990 1.5343 1.4569 7.8049 2.1997 1.6515 1.3241 1.2547 1.2178 1.0908 1.1178 2.4030 1.1067 1.0866 1.0865 1.0897 1.0866 1.0712 1.0839 1.0986 7.3654 6.7949 6.9308 1.0710 1.0705 1.0468 1.0609 1.0611 1.0634 1.0704 1.0725 1.0641 1.0642 1.0804 1.0820 1.0765 1.0951 1.0954 1.0881 1.0947 1.1012 1.0937 1.1036 1.0996 1.1054 1.0989 1.0923 1.0892 1.0967 0.0004 0.0008 0.0035 0.0039 0.0086 0.0079 0.0108 0.0087 0.0198 0.0248 0.0260 0.0224 0.0396 0.0928 0.1822 0.1080 0.1150 0.0700 0.0815 0.1780 0.1654 0.1205 0.2727 0.1586 0.4051 0.3168 0.3680 0.5802 0.3663 0.3677 0.6192 0.3654 0.3623 0.5898 0.6923 0.7762 1.0342 0.5691 1.6183 0.8408 1.3415 1.1942 0.5388 0.7481 0.6784 0.7100 0.7538 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14.2919 10.8082 7.5596 15.2573 4.5478 12.6204 29.2250 14.1113 3.7111 4.0764 2.3829 10.7627 8.8770 8.9792 2.5519 1.1852 33.2110 5.0600 2.5939 0.6608 5.3393 112.1305 7.7348 7.9980 2.7601 17.8142 33.5357 8.0722 36.8523 0.7402 31.3178 11.2051 4.8592 0.7127 6.9188 0.7728 7.3198 14.7901 3.7618 10.4967 22.2221 3.1908 34.6281 1.6751 0.9897 3.9825 43.3778 0.6803 13.8068 2.8707 15.2079 54.9990 38.9851 5.3687 0.5519 17.7281 39.7903 3.3210 2.7328 42.2287 3.2661 7.4983 71.6144 8.7095 14.5695 11.2501 7.8558 3.1695 23.3413 15.1460 0.1234 12.7130 173.0111 13.9461 59.6717 141.6151 38.2238 44.9779 32.5278 12.2325 49.5471 30.6099 38.2847 13.4871 18.2735 68.4861 51.5167 72.2242 31.7619 11.8500 11.4762 64.3717 26.7767 8.6151 28.4861 83.3265 29.4010 2.8973 2.0483 3.0409 17 17 8 7 7 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 0.19 -0.08 0.15 0.07 -0.06 0.02 -0.01 0.11 -0.09 -0.12 0.01 -0.01 0.02 0.06 -0.04 -0.08 0.00 0.00 0.01 0.01 0.00 -0.10 -0.05 0.06 0.06 0.00 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