Gaussian 09 GINC-KIMIK2027 CBGUSER 000290258 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:12,10,8,6,4,2,3,5,7,22,21,9,20,19,18,17,11,15,16,14,13,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:52OCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;;s13s14;s14;s13;s16s17;s14;s16;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24253.inp" -scrdir="/scratch/" chk=000290258.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290258 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 11 13 3 4 23 24 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 37 38 12 39 40 41 42 43 44 45 15 17 15 16 19 46 18 20 18 47 48 21 49 22 50 22 51 52 1.4619 1.3749 1.5347 1.5347 1.1072 1.1072 1.5346 1.1072 1.1072 1.5347 1.1071 1.1071 1.5348 1.1075 1.1075 1.5345 1.1071 1.1071 1.5319 1.1077 1.1077 1.5353 1.1069 1.1069 1.5274 1.1093 1.1093 1.5271 1.1076 1.1076 1.1025 1.1025 1.0959 1.0957 1.0959 1.3849 1.427 1.4209 1.423 1.4351 1.0869 1.4282 1.4316 1.3738 1.0847 1.0909 1.3703 1.0885 1.3711 1.0891 1.4279 1.0894 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 4 4 23 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 7 11 11 37 8 8 8 12 12 39 1 1 1 9 9 41 10 10 10 43 43 44 1 1 15 15 15 16 13 13 14 14 14 18 13 13 18 16 16 17 14 14 21 16 16 22 19 19 22 20 20 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 9 41 42 41 42 42 43 44 45 44 45 45 15 17 17 16 19 19 14 46 46 18 20 20 18 47 47 17 48 48 21 49 49 22 50 50 22 51 51 21 52 52 118.5998 111.4268 109.8957 109.896 109.8508 109.851 105.7653 111.3727 109.8237 109.8234 109.9292 109.9289 105.813 111.4285 109.896 109.8953 109.8401 109.84 105.7866 111.3887 109.8766 109.8773 109.906 109.9061 105.7317 111.4352 109.8715 109.8712 109.8646 109.8647 105.7786 111.1291 109.743 109.7429 110.0544 110.0551 105.9871 111.4889 109.9677 109.9676 109.7731 109.7727 105.7089 111.0091 110.8125 110.8118 109.4968 109.4971 105.0398 111.7174 109.8591 109.8597 109.7044 109.7043 105.8258 102.5327 108.6586 108.6603 112.8468 112.8474 110.8297 111.6141 111.1837 111.6138 107.415 107.3699 107.415 113.6825 124.3116 122.0059 119.5856 121.4763 118.9381 119.2486 120.2534 120.4981 119.2053 119.2197 121.5751 118.7259 120.585 120.6891 121.2288 118.5648 120.2064 120.412 118.4394 121.1486 120.5732 118.5669 120.8599 120.6314 120.8548 118.5138 120.2256 121.079 118.6954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 4 4 4 23 23 23 24 24 24 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 1 1 17 17 1 1 15 15 16 16 19 19 15 15 19 19 15 15 16 16 14 14 20 20 14 14 18 18 13 13 47 47 14 14 49 49 16 16 50 50 19 19 51 51 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 9 41 42 15 17 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 14 46 14 46 18 47 18 47 13 46 13 46 18 20 18 20 21 49 21 49 17 48 17 48 22 50 22 50 16 48 16 48 22 51 22 51 21 52 21 52 20 52 20 52 -179.9953 60.3433 -60.3324 179.9997 -0.0014 179.9965 57.9799 -57.9875 -58.0004 179.983 64.0156 57.9929 -64.0236 -179.991 -179.9952 -58.0044 58.0144 57.9757 179.9666 -64.0146 -57.9657 64.0252 -179.956 -179.9946 57.9711 -57.9597 -58.0391 179.9266 63.9958 58.0505 -63.9838 -179.9146 -179.9942 -57.9847 57.9963 57.9826 179.9921 -64.0269 -57.9719 64.0376 -179.9814 -179.9988 58.044 -58.041 -57.9815 -179.9386 63.9763 57.9829 -63.9742 179.9408 -179.9985 -58.0023 58.006 57.988 179.9841 -64.0075 -57.9852 64.0109 -179.9808 179.9888 58.0874 -58.1099 -58.2354 179.8632 63.6659 58.2127 -63.6887 -179.886 179.988 -58.0243 58.0 57.8796 179.8672 -64.1085 -57.9039 64.0838 -179.8919 -179.9967 -63.2981 63.3025 -57.3308 59.3677 -174.0316 57.3383 174.0368 -59.3626 60.0706 179.9917 -60.0874 -62.006 57.9151 177.836 -177.852 -57.9309 61.99 -179.9989 0.0009 0.0022 -179.998 179.999 -0.0022 -0.0022 179.9966 -0.0005 179.9998 179.9993 -0.0004 -0.0012 179.9991 179.999 -0.0007 -179.9992 0.0008 0.0006 -179.9994 0.0013 -179.9986 -179.9991 0.0011 0.0006 -179.999 -179.999 0.0014 0.0004 -179.9998 -179.9984 0.0014 -0.0004 179.9995 179.9996 -0.0005 -0.0004 179.9994 179.9992 -0.001 0.0003 -179.9996 -179.9996 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 12127 LenP2D= 37519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.34D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00306 0.00307 0.00307 0.00309 0.00310 0.00310 0.00340 0.00400 0.00407 0.00903 0.01701 0.01730 0.01744 0.01911 0.01917 0.01937 0.01964 0.02039 0.02051 0.02067 0.02075 0.02095 0.02111 0.02171 0.02208 0.02281 0.03407 0.03407 0.03409 0.03413 0.03415 0.03428 0.03480 0.03499 0.03583 0.04764 0.04769 0.04770 0.04771 0.04772 0.04778 0.04782 0.04815 0.04834 0.05381 0.05473 0.05482 0.05567 0.08215 0.08304 0.08400 0.08407 0.08428 0.08431 0.08432 0.08441 0.08442 0.10920 0.12110 0.12193 0.12251 0.12263 0.12279 0.12279 0.12282 0.12289 0.12290 0.13440 0.13702 0.15907 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16037 0.16093 0.21368 0.21870 0.21903 0.21905 0.21909 0.21909 0.21910 0.21912 0.21960 0.22001 0.22267 0.22448 0.23076 0.24021 0.24358 0.24665 0.25496 0.28933 0.28960 0.28979 0.28992 0.28998 0.29008 0.29012 0.29564 0.29607 0.30482 0.31534 0.32474 0.32672 0.32780 0.32850 0.32854 0.32858 0.32870 0.32870 0.32895 0.32900 0.32902 0.32904 0.32909 0.32909 0.32910 0.32920 0.32927 0.32943 0.33422 0.33556 0.34038 0.34139 0.34171 0.34513 0.34765 0.34891 0.34930 0.35011 0.35080 0.35128 0.35763 0.37745 0.38442 0.39480 0.39604 0.41337 0.41684 0.42720 0.47130 0.48622 0.48840 0.49500 0.52245 RFO step: Lambda=-2.46069990D-08. 1 2 0.00117776 0.00000079 0.00000056 0.00000001 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 A97 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 2.78821 2.65370 2.92042 2.92025 2.09805 2.09797 2.91976 2.09808 2.09802 2.92066 2.09813 2.09808 2.92058 2.09741 2.09732 2.92041 2.09823 2.09816 2.92144 2.09808 2.09795 2.92157 2.09825 2.09820 2.89146 2.09171 2.09164 2.91805 2.09629 2.09621 2.09836 2.09837 2.09100 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1.12192 -3.13945 -3.13656 1.01642 -1.00625 -1.00636 -3.13656 1.12396 1.01702 -1.11318 -3.13585 -3.14010 -1.00898 1.01195 1.01182 -3.14025 -1.11932 -1.00938 1.12174 -3.14051 -3.12986 1.02202 -1.00067 -0.99904 -3.13034 1.13015 1.02218 -1.10912 -3.13181 3.14036 -1.01227 1.01031 1.00917 3.13973 -1.12088 -1.01158 1.11898 3.14156 -3.13080 1.03645 -1.01308 -1.00525 -3.12119 1.11247 1.02792 -1.08801 -3.13754 3.14108 -1.01008 1.00912 1.00909 3.14112 -1.12287 -1.01062 1.12140 3.14061 -3.12430 -1.03834 1.07148 -0.99641 1.08955 -3.08382 1.02920 3.11516 -1.05821 1.04118 3.13964 -1.04509 -1.08643 1.01203 3.11048 -3.11417 -1.01571 1.08275 -3.14129 0.00146 0.00000 -3.14043 3.14029 -0.00120 -0.00098 3.14072 0.00089 3.14131 -3.13980 0.00061 -0.00082 3.14132 3.13991 -0.00114 3.14111 0.00016 0.00040 -3.14055 -0.00016 3.14152 3.14088 -0.00063 0.00103 -3.14049 -3.14000 0.00166 0.00105 -3.14062 -3.14064 0.00087 0.00046 -3.14103 3.14140 -0.00008 -0.00017 3.14126 3.14135 -0.00040 -0.00059 3.14116 3.14090 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.005426 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.819122e-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 R53 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 11 13 3 4 23 24 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 37 38 12 39 40 41 42 43 44 45 15 17 15 16 19 46 18 20 18 47 48 21 49 22 50 22 51 52 1.4755 1.4043 1.5454 1.5453 1.1102 1.1102 1.5451 1.1103 1.1102 1.5455 1.1103 1.1103 1.5455 1.1099 1.1099 1.5454 1.1103 1.1103 1.546 1.1103 1.1102 1.546 1.1103 1.1103 1.5301 1.1069 1.1068 1.5442 1.1093 1.1093 1.1104 1.1104 1.1065 1.1057 1.1065 1.4007 1.4353 1.4276 1.4519 1.4373 1.095 1.4314 1.4343 1.3966 1.0938 1.0967 1.3958 1.0966 1.3963 1.097 1.4335 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 3 3 3 4 4 23 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 7 11 11 37 8 8 8 12 12 39 1 1 1 9 9 41 10 10 10 43 43 44 1 1 15 15 15 16 13 13 14 14 14 18 13 13 18 16 16 17 14 14 21 16 16 22 19 19 22 20 20 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 9 41 42 41 42 42 43 44 45 44 45 45 15 17 17 16 19 19 14 46 46 18 20 20 18 47 47 17 48 48 21 49 49 22 50 50 22 51 51 21 52 52 118.4576 113.387 109.2533 109.2541 109.2421 109.2447 106.209 113.1881 109.2597 109.2533 109.3428 109.308 106.2537 113.3063 109.2926 109.2753 109.2563 109.2484 106.2168 113.3314 109.2833 109.2973 109.2171 109.2144 106.2532 113.3888 109.2521 109.2566 109.2464 109.2435 106.2023 112.5841 109.1528 109.1579 109.7346 109.6385 106.3792 113.3368 109.3425 109.3303 109.1963 109.1824 106.2047 112.2736 109.9563 110.0105 108.7618 108.8132 106.8652 112.984 109.1227 109.1393 109.5736 109.561 106.2347 106.8752 109.6773 109.7632 110.9146 110.8865 108.7073 110.9484 111.5797 110.9517 107.8063 107.5807 107.8037 115.9839 123.6804 120.3358 119.3668 122.0028 118.6304 120.6892 118.8738 120.4369 118.4362 119.2358 122.3281 119.6494 120.6335 119.7172 121.5226 118.9 119.5774 120.7893 118.8672 120.3435 120.7972 118.8513 120.3515 120.503 120.0465 119.4505 120.0444 120.3285 119.6271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 4 4 4 23 23 23 24 24 24 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 1 1 17 17 1 1 15 15 16 16 19 19 15 15 19 19 15 15 16 16 14 14 20 20 14 14 18 18 13 13 47 47 14 14 49 49 16 16 50 50 19 19 51 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 11 11 11 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 9 41 42 15 17 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 14 46 14 46 18 47 18 47 13 46 13 46 18 20 18 20 21 49 21 49 17 48 17 48 22 50 22 50 16 48 16 48 22 51 22 51 21 52 21 52 20 52 20 179.8444 59.536 -59.8328 -179.2612 0.7623 -179.7206 58.1821 -57.6725 -57.6215 -179.7188 64.4266 58.1765 -63.9208 -179.7754 -179.9254 -57.8345 58.0066 57.9694 -179.9398 -64.0987 -57.8172 64.2737 -179.8852 -179.7197 58.2296 -57.6622 -57.6688 -179.7195 64.3887 58.2628 -63.7879 -179.6797 -179.9292 -57.8243 57.9663 57.9597 -179.9354 -64.1447 -57.8461 64.2588 -179.9506 -179.3451 58.5416 -57.3506 -57.2575 -179.3708 64.737 58.5512 -63.5621 -179.4543 179.9268 -58.0024 57.8828 57.8188 179.8895 -64.2252 -57.9615 64.1093 179.9945 -179.4025 59.366 -58.0676 -57.6185 -178.85 63.7164 58.8754 -62.3561 -179.7897 179.9615 -57.8828 57.81 57.8093 179.9651 -64.3422 -57.9121 64.2437 179.9364 -179.0214 -59.5085 61.3775 -57.107 62.4059 -176.708 58.9599 178.4728 -60.6412 59.6571 179.8916 -59.8749 -62.2456 57.9889 178.2224 -178.4281 -58.1936 62.0399 -179.976 0.0865 0.0012 -179.9363 179.9228 -0.0777 -0.0527 179.9469 0.0459 179.9825 -179.8995 0.037 -0.042 179.989 179.9053 -0.0637 179.968 0.0053 0.0222 -179.9405 -0.0092 179.9946 179.9588 -0.0374 0.0578 -179.937 -179.9099 0.0952 0.0564 -179.9475 -179.9432 0.053 0.0267 -179.9671 179.9887 -0.005 -0.0093 179.9819 179.9855 -0.0233 -0.0338 179.975 179.96 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 AuxInfo=1/0/N:12,10,8,6,4,2,3,5,7,22,21,9,20,19,18,17,11,15,16,14,13,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:52OCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;;s13s14;s14;s13;s16s17;s14;s16;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9860440 0.0423565 0.0415906 -9.90381 -9.90334 -9.89653 -9.89644 -9.89422 -9.89419 -9.89263 -9.89110 -9.88918 -9.88588 -9.88325 -9.88226 -9.88149 -9.88060 -9.87988 -9.87974 -9.87194 -0.97366 -0.79470 -0.74886 -0.73706 -0.72564 -0.70842 -0.69780 -0.68050 -0.66534 -0.65450 -0.63270 -0.60199 -0.57004 -0.56162 -0.53899 -0.53682 -0.52779 -0.51897 -0.51110 -0.50741 -0.47582 -0.45856 -0.44960 -0.44268 -0.42689 -0.41336 -0.41171 -0.39654 -0.38984 -0.38834 -0.38176 -0.37423 -0.37022 -0.36558 -0.36465 -0.36156 -0.35066 -0.34279 -0.33913 -0.33335 -0.33203 -0.31672 -0.31275 -0.30092 -0.30031 -0.29869 -0.29265 -0.28811 -0.28558 -0.28501 -0.28126 -0.27749 -0.27338 -0.27218 -0.26996 -0.26494 -0.24385 -0.24295 -0.20795 -0.17564 -0.06027 -0.02548 -0.00336 0.05897 0.06562 0.08085 0.08630 0.08711 0.09195 0.09495 0.10617 0.10894 0.11463 0.11946 0.12490 0.13196 0.13570 0.13727 0.14208 0.14220 0.14584 0.14825 0.15009 0.15804 0.16327 0.16623 0.16980 0.17066 0.17743 0.18420 0.18514 0.18869 0.18905 0.19608 0.19808 0.19868 0.20212 0.20675 0.20682 0.21880 0.22572 0.22883 0.23063 0.23651 0.23990 0.24257 0.24685 0.25033 0.25035 0.25698 0.26345 0.26564 0.27454 0.27699 0.28132 0.28478 0.28487 0.29927 0.30275 0.30615 0.30658 0.30904 0.31109 0.31623 0.31874 0.32261 0.33564 0.33882 0.34748 0.35114 0.35709 0.36032 0.36551 0.36965 0.36983 0.37705 0.38370 0.38479 0.38731 0.39125 0.39561 0.39607 0.41065 0.41373 0.41861 0.42543 0.42800 0.43192 0.43505 0.44098 0.45311 0.45910 0.46569 0.46822 0.46966 0.48797 0.50072 0.50167 0.51087 0.51364 0.52277 0.52906 0.53320 0.54627 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0.02028 0.07180 0.00847 0.05140 -0.03320 -0.02603 -0.07923 0.04498 -0.01915 0.11021 -0.03857 0.01017 0.00003 0.01512 0.03532 -0.07641 -0.06246 0.07395 0.00545 -0.03416 -0.05307 -0.00017 -0.11016 0.11061 0.09523 0.02307 -0.01907 0.03167 -0.00027 0.09610 0.03178 0.07630 0.23891 -0.28558 0.00011 0.01904 -0.03226 0.00015 0.00029 -0.00047 0.44725 0.00039 -0.37308 0.63671 0.45476 0.01648 -0.00059 -0.00074 0.16308 0.07258 -0.09227 0.08288 -0.54039 -0.07255 -0.30784 -0.45458 -0.00004 -0.06583 -0.09115 0.10123 0.54004 -0.30934 -0.55124 0.02417 -0.02900 0.01726 -0.00958 -0.00103 0.00016 0.00995 0.00514 -0.00421 0.00207 0.00926 -0.00071 0.00051 0.00039 0.00023 -0.00005 0.00045 0.00042 -0.00049 -0.00015 0.00154 -0.01164 -0.00734 -0.00083 -0.00004 0.00021 -0.00017 -0.00154 -0.00023 0.00046 -0.00041 0.00203 0.00206 -0.00146 0.00068 0.00008 -0.00001 0.00041 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00023 -0.00211 0.00275 0.00115 -0.00065 -0.00097 0.00479 0.00286 0.00961 0.01019 -0.00587 0.00166 0.00074 -0.00085 -0.01217 0.00392 -0.00032 -0.00246 -0.00167 0.00025 -0.00650 -0.04436 -0.02453 -0.00001 0.00000 -0.03307 -0.00001 -0.03996 0.00000 0.05119 -0.06274 -0.02404 -0.04376 0.08816 -0.00006 0.00643 0.00005 0.00350 -0.07459 0.00742 0.00003 0.02226 -0.00003 -0.12573 -0.00023 -0.04387 -0.10256 0.00885 -0.00002 0.01712 0.00669 0.00000 -0.01445 0.00000 0.00000 -0.00001 -0.00047 -0.00001 -0.00002 0.00002 -0.00004 -0.00002 -0.00010 -0.06811 -0.00008 0.12516 0.06930 -0.06062 0.07094 -0.09102 0.16042 0.07707 0.74070 0.44724 -0.17789 -0.00002 -0.08694 0.02624 0.12499 0.00197 0.43740 0.00000 0.09720 -0.09609 0.02346 -0.32944 -0.00042 0.10399 0.06783 -0.17397 0.00064 0.00004 0.14484 -0.27432 -0.08463 0.00036 0.00022 0.01184 0.00011 0.31012 -0.43074 0.01824 -0.00037 0.00021 0.06520 0.30924 -0.59294 -0.16689 -0.16475 -0.02736 0.00078 -0.65187 0.38260 0.14838 -0.00054 0.00938 0.30163 -0.00032 0.53786 0.31187 -0.00340 0.00130 -0.00108 -0.00771 -0.00017 0.21074 0.00000 0.22828 -0.25627 0.44644 0.38308 0.00198 1.79993 -0.66434 0.02070 1.16493 0.13381 0.73737 1.45036 -0.00405 0.40231 -1.30871 -0.00590 0.64407 -0.58906 -0.00103 -0.00037 0.14053 0.27373 0.61959 -0.41922 -0.18836 0.35797 1.03487 0.00117 -0.46687 -0.67594 0.00035 0.87816 -0.47928 -0.02104 0.00012 -0.22258 0.55661 -0.00172 -0.00064 0.44594 0.00041 -0.48488 -1.32559 0.19035 1.34022 0.43844 2.25365 0.83350 -0.34886 -0.41933 -0.66688 0.20965 -0.86411 1.37193 -0.48591 -0.01021 0.00039 -0.09070 -0.20817 0.28187 -0.09527 -0.58706 0.24150 0.21148 0.47471 0.00132 0.79116 -0.42201 -0.37215 -0.14540 -0.07788 -0.14044 0.00242 -0.83389 -0.15543 -0.49057 -0.44527 0.92082 -0.00032 -0.73095 0.11551 -0.00054 -0.00073 0.00128 -1.15132 -0.00104 0.82448 -1.72791 -1.16306 -0.04210 0.00146 0.00167 -0.35546 -0.12632 0.21849 -0.28377 1.96444 0.37201 1.41519 1.76528 0.00015 0.25290 -0.03403 -0.33821 -1.64693 0.93124 1.79475 -0.12034 0.01270 -0.04891 0.06788 0.00882 0.00030 -0.07265 -0.03819 0.01469 -0.01809 -0.08248 0.00737 -0.00670 -0.00718 -0.00723 -0.00204 -0.00486 -0.00711 0.00862 0.04560 -0.08227 0.04252 0.01388 -0.00275 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.6990 1.2811 0.0997 2.1302 -136.8141 -128.0502 -139.0452 2.8874 0.1299 0.7144 -2.1776 6.5863 -4.4087 2.8874 0.1299 0.7144 280.6001 -0.8693 -8.9682 98.2828 -5.6954 -5.7536 10.8315 -0.2412 -3.6489 5.8126 -32925.3205 -785.6401 -227.8199 87.8247 164.5109 -7.5682 -15.3733 168.5230 -21.0463 -5450.4603 -5788.8759 -183.2639 20.9532 53.8029 -3.8945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:12,10,8,6,4,2,3,5,7,22,21,9,20,19,18,17,11,15,16,14,13,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:52OCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;;s13s14;s14;s13;s16s17;s14;s16;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0111038 0.0408675 0.0401667 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= 243 244 245 246 246 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 11998 LenP2D= 37054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.46D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 240 243 243 244 244 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -891.741697987431 -891.908590933226 -0.166892945795 -892.206939472731 -0.298348539505 -892.207757018024 -0.000817545294 -892.228768243518 -0.021011225494 -892.229274688317 -0.000506444799 -892.229312816289 -0.000038127972 -892.229326366534 -0.000013550245 -892.229363572316 -0.000037205783 -892.229363404547 0.000000167769 -892.229363878777 -0.000000474230 -892.229363956661 -0.000000077884 -892.229363972246 -0.000000015585 -892.229363972846 -0.000000000600 -892.229363972877 -0.000000000031 -892.229363972906 -0.000000000029 -892.229363973 16 8.881935781577e+02 -5.123527135494e+03 1.817417661585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.68449217e-01 5.04039576e-01 3.92274803e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008327600 -0.004018417 -0.000181894 -0.000161593 0.006496159 0.000431630 0.000153476 -0.006568022 -0.000437194 0.000071846 -0.006572496 -0.000439015 0.000025080 0.005949245 0.000392952 -0.000319085 0.006326605 0.000420652 -0.000277127 -0.004686083 -0.000314175 -0.001155823 -0.006009271 -0.000384322 -0.001207075 0.005420352 0.000376450 -0.001142415 0.000403415 0.000060737 0.000624399 -0.016542985 -0.001102339 -0.005829742 -0.002280274 -0.000083335 0.000610290 -0.002247297 -0.000114564 -0.002832072 -0.016399099 -0.001009658 0.014706902 0.000971864 -0.000051998 0.005468309 0.015974736 0.000952166 -0.011742734 -0.004606289 -0.000175016 0.015843739 0.004436589 0.000088665 -0.016048254 -0.002609166 0.000025541 -0.011913802 0.011443001 0.000828475 0.017544148 0.000907837 -0.000119072 0.013596882 -0.009907566 -0.000796417 -0.000000572 0.000157585 -0.001987202 0.000042157 -0.000026981 0.002014606 0.000072342 -0.000112468 0.002000363 0.000030940 0.000075110 -0.002021359 0.000064390 -0.000079229 0.002043029 0.000021112 0.000111875 -0.002058300 0.000088213 0.000397102 -0.001782035 0.000126434 0.000235092 0.001841995 -0.000035578 0.000083671 -0.002032920 0.000006968 -0.000106533 0.002049528 -0.000394779 -0.000004346 0.001643760 -0.000422482 0.000138923 -0.001641139 0.000031367 -0.000013956 0.002232594 -0.000014592 0.000204458 -0.002239329 0.000724951 0.003577594 -0.000380791 0.000771223 0.003550165 0.000831487 0.000885932 0.000089080 -0.001225398 0.000888768 0.000002681 0.001213832 -0.003747252 0.004733210 -0.001880254 -0.003706439 0.004479533 0.002565662 0.000447571 0.004147881 -0.005477880 -0.006326601 -0.003338535 -0.000156064 0.000555554 0.003417875 0.005949971 -0.002935885 -0.003906444 -0.000226243 -0.004052239 0.004480020 0.000315364 0.000940335 0.003742554 0.000230643 -0.000943013 -0.005302427 -0.000333530 0.001637290 0.005035235 0.000319269 0.002517769 -0.003908543 -0.000274873 0.005038365 0.002256980 0.000096945 0.017544148 0.004765418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.238205316234 -892.238225697413 -0.000020381180 -892.238225698691 -0.000000001277 -892.238225728914 -0.000000030224 -892.238225734600 -0.000000005685 -892.238225735015 -0.000000000416 -892.238225735064 -0.000000000049 -892.238225735091 -0.000000000027 -892.238225735 8 8.873604630228e+02 -5.084333748681e+03 1.798265250850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785385 -9.961132 -9.951800 -9.913745 -9.910019 -9.908020 -9.907660 -9.902206 -9.901941 -9.900405 -9.899833 -9.896285 -9.895986 -9.895859 -9.890217 -9.887653 -9.885755 -9.885727 -9.884738 -9.883830 -9.883317 -9.877493 -0.961281 -0.789235 -0.743782 -0.733527 -0.722116 -0.704919 -0.696012 -0.677816 -0.663307 -0.651498 -0.632930 -0.601524 -0.568990 -0.562578 -0.539166 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0.305900 0.309145 0.310315 0.312138 0.316486 0.319133 0.331393 0.334848 0.343892 0.348246 0.351624 0.356359 0.360114 0.367772 0.368467 0.375829 0.379989 0.381247 0.384497 0.386535 0.389149 0.394310 0.403890 0.410088 0.416033 0.417338 0.424066 0.425627 0.427928 0.428478 0.445054 0.452310 0.453067 0.460745 0.461509 0.476037 0.487141 0.495035 0.498557 0.503334 0.509277 0.520064 0.521817 0.542948 0.545705 0.553283 0.555047 0.558196 0.571169 0.586037 0.591512 0.620588 0.626279 0.645815 0.670485 0.691848 0.710960 0.746609 0.760398 0.768318 0.780915 0.820888 0.832599 0.839333 0.851607 0.876663 0.898277 0.908639 0.918353 0.929449 0.950874 0.955688 0.961895 0.968479 0.969901 0.976642 0.982588 0.990142 0.997091 1.003826 1.013515 1.021250 1.022636 1.033354 1.064741 1.067724 1.072493 1.085564 1.093171 1.103041 1.117967 1.129122 1.135643 1.143914 1.158741 1.160968 1.168992 1.174932 1.176010 1.177868 1.183368 1.192736 1.203861 1.231173 1.252380 1.271214 1.296965 1.315304 1.330920 1.376723 1.406497 1.440490 1.472832 1.492479 1.561684 1.807365 22.264109 22.467408 22.480691 22.522561 22.553963 22.559059 22.572401 22.586212 22.586510 22.612898 22.637644 22.658460 22.673628 22.682368 22.684066 22.690832 22.693830 22.696431 22.749471 22.766830 22.792922 41.571027 29.116055 15.956696 15.958741 15.954103 15.953707 15.954305 15.954429 15.955951 15.954514 15.956066 15.954698 15.958430 15.956718 15.953037 15.958094 15.958090 15.958104 15.958959 15.958138 15.958205 15.958203 15.957728 2.524769 1.500260 1.505524 1.374293 1.360933 1.432290 1.541193 1.472526 1.637493 1.551964 1.548677 1.515477 1.478860 1.566093 1.592598 1.343408 1.376083 1.248778 1.214285 1.249117 1.514653 1.315341 1.269021 0.893732 0.843843 1.416661 0.894582 1.280415 0.952698 1.281588 1.127583 1.272632 1.250024 1.225308 1.017300 1.255138 0.971172 1.294702 1.393619 1.263351 1.044214 1.209933 1.144568 1.544251 1.118513 1.403540 1.339787 1.482747 1.078861 1.189135 1.051499 1.187813 1.917034 1.036625 1.007950 1.256147 1.570787 1.275262 1.321899 1.528710 1.398055 1.557444 1.386534 2.006493 1.716848 0.997967 1.086358 0.994528 0.981423 1.054539 1.125007 1.135384 1.106755 1.202459 1.152366 1.238212 1.296375 1.552048 1.073076 1.175342 1.178016 1.301481 1.269843 0.935670 1.123984 1.393452 1.178975 1.311002 1.199709 1.211143 0.822202 1.382789 1.195810 1.388137 1.341397 1.087776 1.129600 1.184127 1.366691 1.443903 1.366090 1.114974 1.452127 1.349860 1.572735 1.381810 1.209404 1.687548 1.199207 1.381478 1.642160 1.213764 1.510673 1.458788 1.579358 1.249722 1.174277 1.416542 1.110875 1.864489 1.076641 1.130522 1.302498 1.355143 1.304505 1.620852 1.349911 1.760023 1.922312 1.595876 1.733303 1.447231 1.873526 1.465911 1.383048 1.773946 1.681632 1.881940 1.491929 1.464826 1.877563 1.803893 1.768537 1.498604 2.057340 1.424987 2.302925 1.526417 2.448308 2.384715 2.288752 2.013355 1.958202 2.036153 1.560626 2.359391 2.345943 1.445900 2.659752 2.348528 2.681992 1.335801 2.674478 2.056984 1.371806 1.158415 2.005382 1.297040 2.664240 2.085699 2.210262 2.571477 2.155172 2.946807 2.685947 1.986515 2.824858 2.164931 2.238955 2.158886 1.858391 2.307727 3.037091 2.767875 3.005059 2.834595 2.984859 2.955114 2.842715 2.919197 3.040921 3.108909 2.972692 2.368003 2.985608 2.911534 3.030447 3.058595 3.026416 2.943929 2.404576 3.085231 3.078311 2.996418 2.969310 2.499634 2.943004 2.575164 2.592183 2.696782 2.556860 2.562916 2.540477 2.727688 2.678139 2.676782 2.690436 2.568679 2.631201 2.550304 2.595283 2.750927 2.633204 2.746412 2.672667 2.869480 2.706320 2.869312 2.731328 2.838459 2.790048 2.888696 2.881130 2.879953 2.848387 5.350458 57.411310 57.406943 57.414837 57.413557 57.407011 57.414378 57.402535 57.407730 57.406901 57.408089 57.400742 57.390517 57.381421 57.376013 57.398381 57.377495 57.370894 57.405226 57.399705 57.389494 57.377056 105.841820 8.873604630228D+02 PT2381.400S 2018-04-12T14:11:38.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13229 0.85936 0.94309 0.90040 0.97880 1.16264 1.30885 0.15265 0.35449 0.46080 1.17429 0.81420 0.72392 0.61202 0.86724 0.87949 0.91473 0.05067 0.14108 0.21722 1.17429 0.81420 0.72370 0.61265 0.86733 0.87958 0.91459 0.05051 0.14200 0.21546 1.17429 0.81420 0.72396 0.61141 0.86741 0.87945 0.91433 0.05032 0.14196 0.21481 1.17429 0.81420 0.72391 0.61404 0.86530 0.87942 0.91672 0.04634 0.13812 0.21760 1.17429 0.81420 0.72430 0.61062 0.86746 0.87949 0.91453 0.04695 0.14120 0.20899 1.17428 0.81423 0.72276 0.61357 0.86670 0.88237 0.91612 0.05862 0.14022 0.20139 1.17430 0.81422 0.72533 0.60501 0.86627 0.87895 0.91439 0.04081 0.13727 0.20365 1.17427 0.81416 0.72395 0.62337 0.85801 0.88086 0.93163 0.05646 0.13150 0.21313 1.17429 0.81427 0.72486 0.59921 0.86115 0.88246 0.91647 0.04670 0.14063 0.19997 1.17441 0.81408 0.74781 0.62935 0.78242 0.84453 0.96307 0.05428 0.10894 0.21808 1.17423 0.81433 0.72648 0.67257 0.89129 0.90607 0.92135 0.16860 0.20031 0.23488 1.17441 0.81397 0.77795 0.27805 0.79642 0.95066 0.81080 -0.07720 -0.09820 0.19342 1.17434 0.81382 0.75744 0.41979 0.92999 0.92166 0.76769 -0.08641 -0.28923 0.20667 1.17426 0.81398 0.74372 0.57300 0.91668 0.93781 0.80298 0.14836 0.24195 0.25294 1.17430 0.81385 0.75467 0.42607 0.92519 0.91635 0.78882 -0.07546 -0.30029 0.20527 1.17428 0.81408 0.74639 0.52898 0.94828 0.90782 0.80206 0.06402 0.11233 0.27864 1.17435 0.81394 0.75096 0.55581 0.92983 0.93827 0.75814 0.10149 0.14526 0.24433 1.17435 0.81400 0.75338 0.52714 0.93008 0.93351 0.76832 0.08266 0.18042 0.25065 1.17436 0.81400 0.75439 0.52441 0.92120 0.94634 0.76105 0.06982 0.19446 0.24969 1.17438 0.81412 0.75462 0.51966 0.94206 0.92267 0.75690 0.06265 0.05244 0.24433 1.17436 0.81414 0.75260 0.51983 0.94575 0.91403 0.76833 0.14683 -0.02930 0.24853 0.51536 0.28557 0.51536 0.28556 0.51538 0.28600 0.51538 0.28598 0.51539 0.28730 0.51540 0.28729 0.51497 0.28369 0.51498 0.28368 0.51520 0.28987 0.51520 0.28986 0.51491 0.28827 0.51492 0.28827 0.51508 0.29314 0.51509 0.29312 0.51090 0.27062 0.51090 0.27062 0.51507 0.28823 0.51508 0.28823 0.51797 0.26963 0.51797 0.26961 0.51519 0.27176 0.51576 0.26608 0.51519 0.27176 0.51512 0.22045 0.52081 0.22266 0.51869 0.24543 0.51984 0.23939 0.52011 0.24068 0.51961 0.25176 0.52005 0.25029 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253372 -0.394855 -0.394302 -0.392136 -0.389941 -0.382033 -0.390237 -0.360190 -0.407326 -0.359997 -0.336974 -0.710103 0.379729 0.384258 -0.605676 0.371226 -0.376880 -0.412375 -0.414506 -0.409715 -0.243816 -0.255098 0.199073 0.199074 0.198627 0.198636 0.197309 0.197311 0.201338 0.201345 0.194925 0.194932 0.196818 0.196810 0.191774 0.191790 0.218486 0.218485 0.196700 0.196697 0.212402 0.212424 0.213053 0.218159 0.213053 0.264430 0.256524 0.235871 0.240776 0.239211 0.228629 0.229659 0.00000 -9.90802 -9.90766 -9.90221 -9.90194 -9.90040 -9.89983 -9.89629 -9.89599 -9.89586 -9.89022 -9.88765 -9.88575 -9.88573 -9.88474 -9.88383 -9.88332 -9.87749 -0.96128 -0.78923 -0.74378 -0.73353 -0.72212 -0.70492 -0.69601 -0.67782 -0.66331 -0.65150 -0.63293 -0.60152 -0.56899 -0.56258 -0.53917 -0.53561 -0.52711 -0.51784 -0.50959 -0.50652 -0.47405 -0.45800 -0.44736 -0.44005 -0.42504 -0.41224 -0.41008 -0.39669 -0.38893 -0.38626 -0.37980 -0.37284 -0.36897 -0.36528 -0.36447 -0.35929 -0.34842 -0.34186 -0.34060 -0.33406 -0.33316 -0.31453 -0.31293 -0.30314 -0.30023 -0.29725 -0.29308 -0.29074 -0.28820 -0.28270 -0.27913 -0.27551 -0.27350 -0.27286 -0.26986 -0.26277 -0.25380 -0.24298 -0.20717 -0.17747 -0.06551 -0.03107 -0.00539 0.05303 0.05780 0.07877 0.08353 0.08531 0.09068 0.09452 0.10455 0.11079 0.11225 0.11824 0.12360 0.13404 0.13425 0.13575 0.13645 0.13730 0.14324 0.14730 0.14986 0.15030 0.15895 0.16199 0.16477 0.17010 0.17421 0.17875 0.18042 0.18287 0.18652 0.18967 0.19314 0.19489 0.19752 0.20062 0.20187 0.21190 0.22204 0.22324 0.22377 0.23173 0.23395 0.23587 0.24168 0.24651 0.24681 0.25045 0.25685 0.26246 0.26511 0.27161 0.27850 0.28060 0.28362 0.29787 0.29825 0.30167 0.30590 0.30915 0.31031 0.31214 0.31649 0.31913 0.33139 0.33485 0.34389 0.34825 0.35162 0.35636 0.36011 0.36777 0.36847 0.37583 0.37999 0.38125 0.38450 0.38653 0.38915 0.39431 0.40389 0.41009 0.41603 0.41734 0.42407 0.42563 0.42793 0.42848 0.44505 0.45231 0.45307 0.46075 0.46151 0.47604 0.48714 0.49504 0.49856 0.50333 0.50928 0.52006 0.52182 0.54295 0.54571 0.55328 0.55505 0.55820 0.57117 0.58604 0.59151 0.62059 0.62628 0.64582 0.67048 0.69185 0.71096 0.74661 0.76040 0.76832 0.78092 0.82089 0.83260 0.83933 0.85161 0.87666 0.89828 0.90864 0.91835 0.92945 0.95087 0.95569 0.96190 0.96848 0.96990 0.97664 0.98259 0.99014 0.99709 1.00383 1.01352 1.02125 1.02264 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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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266893 -0.383903 -0.385213 -0.382336 -0.380099 -0.372744 -0.375842 -0.353493 -0.407825 -0.356718 -0.314423 -0.696435 0.365119 0.393465 -0.591595 0.387343 -0.361947 -0.422452 -0.413206 -0.410241 -0.242507 -0.250764 0.193858 0.193985 0.193579 0.193597 0.192133 0.192120 0.196273 0.196507 0.189671 0.189782 0.191476 0.191955 0.187681 0.187663 0.215980 0.215780 0.194905 0.194937 0.205505 0.205093 0.209601 0.215259 0.209610 0.257953 0.250432 0.232855 0.237225 0.236190 0.225402 0.225705 0.00000 -6.76356054e-01 5.07853509e-01 4.57619501e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7191 1.2908 0.1163 2.1529 -134.6130 -129.0459 -139.4375 3.0665 -0.0561 1.0587 -0.2476 5.3196 -5.0720 3.0665 -0.0561 1.0587 271.0712 1.7592 -8.3907 98.5134 -6.3634 -7.0669 4.2978 -0.3762 -3.4828 7.7079 -33761.0000 -774.9237 -232.0929 115.9509 147.4306 5.6045 -15.9887 183.6974 -26.0818 -5653.1206 -6010.8523 -181.4888 36.5464 57.5629 -5.1812 0 -892.2382257 4.77E-9 1.388E-5 -0.1840658,3.9550073,-3.7709415,2.2798423,-0.0417305,0.7871255 C01 [X(C21H30O1)] -0.6763561 0.5078535 0.045762 @ -0.000037508 0.000049163 0.000016923 -0.000003621 0.000006276 0.000003646 -0.000000776 -0.000003393 -0.000003542 0.000001348 -0.000003831 -0.000002895 0.000009915 0.000013460 0.000005525 -0.000001767 0.000005554 0.000003069 -0.000003584 -0.000014606 -0.000002435 -0.000001437 -0.000006815 -0.000003379 -0.000027432 0.000031916 0.000004747 -0.000003549 0.000017701 0.000003805 0.000054598 -0.000032261 -0.000017816 0.000027143 -0.000005268 -0.000003314 0.000037569 -0.000022709 0.000008354 0.000007982 0.000039292 0.000002927 -0.000021153 -0.000029020 0.000007976 -0.000030586 -0.000042516 -0.000008635 -0.000011305 0.000024742 -0.000010995 -0.000007263 0.000014203 -0.000011653 0.000018043 -0.000009467 0.000012813 0.000017646 0.000004964 -0.000006683 -0.000014266 -0.000018258 0.000010085 -0.000000525 0.000016494 0.000000176 -0.000001244 -0.000007974 0.000007968 0.000000969 0.000007248 0.000011605 -0.000001115 0.000009912 -0.000006883 0.000001126 -0.000006435 -0.000009776 -0.000001187 0.000010431 -0.000006404 0.000000793 -0.000006202 -0.000011247 -0.000001157 -0.000009423 0.000009709 0.000000406 0.000006349 0.000010286 -0.000000669 -0.000007489 0.000007593 0.000000971 0.000008593 0.000011900 0.000000946 0.000010199 -0.000007136 0.000001725 -0.000007992 -0.000009113 -0.000000522 0.000011822 -0.000007174 0.000000455 -0.000004972 -0.000011337 0.000005657 -0.000023201 0.000007918 0.000002189 -0.000006365 0.000009849 -0.000000788 -0.000010530 0.000007780 -0.000001253 0.000006826 0.000010793 -0.000015191 -0.000008631 -0.000012192 -0.000000440 0.000004949 -0.000002752 -0.000003826 -0.000003810 -0.000013294 -0.000008446 0.000000556 0.000000876 -0.000004974 0.000011282 -0.000005456 0.000000104 0.000000482 0.000018736 0.000001475 -0.000009778 -0.000013889 0.000015780 0.000000318 -0.000023846 -0.000005241 -0.000004484 0.000022902 -0.000001523 0.000000677 -0.000018589 0.000002854 -0.000003170 0.000017132 0.000002657 -0.000004810 -0.000004661 268.22409999999985 AuxInfo=1/0/N:12,10,8,6,4,2,3,5,7,22,21,9,20,19,18,17,11,15,16,14,13,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:52OCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;;s13s14;s14;s13;s16s17;s14;s16;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000290258 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H30O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:12,10,8,6,4,2,3,5,7,22,21,9,20,19,18,17,11,15,16,14,13,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:52OCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;;s13s14;s14;s13;s16s17;s14;s16;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24883.inp" -scrdir="/scratch/" chk=000290258-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 000290258 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 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 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 (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| 0.000075 0.000020 0.082129 0.023894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.894086e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1506.4698123058 280 648 280 82 82 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 52 52 52 1.00e+00 60 F C21H30O 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 0 268.22409999999985 AuxInfo=1/0/N:12,10,8,6,4,2,3,5,7,22,21,9,20,19,18,17,11,15,16,14,13,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:52OCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;;s13s14;s14;s13;s16s17;s14;s16;s19;s20s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0111037 0.0408675 0.0401667 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= 18528 NPrTT= 92358 LenC2= 11998 LenP2D= 37054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.46D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 241 241 244 244 244 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -891.778325785816 -891.933681500905 -0.155355715089 -892.212561523096 -0.278880022191 -892.213618201353 -0.001056678257 -892.237385978808 -0.023767777455 -892.237911988081 -0.000526009273 -892.237949595208 -0.000037607128 -892.237967059374 -0.000017464165 -892.238249959016 -0.000282899642 -892.238249574509 0.000000384507 -892.238250236647 -0.000000662138 -892.238250269016 -0.000000032369 -892.238250290638 -0.000000021623 -892.238250291314 -0.000000000676 -892.238250291379 -0.000000000065 -892.238250291405 -0.000000000025 -892.238250291 16 8.873602872460e+02 -5.084333336601e+03 1.798264986758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 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= 39340 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946708. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 6.58D+02 1.59D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.53D+02 3.45D+00. 156 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 7.17D-01 7.41D-02. 154 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.39D-04 1.57D-03. 73 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 4.67D-08 3.09D-05. 7 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 8.69D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.88D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 704 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.248 -9.136 212.806 -1.319 0.337 138.876 576.211 -18.268 431.163 -3.491 1.510 236.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3783.600S 2018-04-12T14:27:33.000+02:00 -18.78539 -9.96114 -9.95180 -9.91375 -9.91002 -9.90803 -9.90767 -9.90221 -9.90195 -9.90041 -9.89984 -9.89629 -9.89599 -9.89586 -9.89022 -9.88765 -9.88575 -9.88573 -9.88474 -9.88383 -9.88332 -9.87749 -0.96128 -0.78924 -0.74379 -0.73353 -0.72212 -0.70492 -0.69601 -0.67782 -0.66331 -0.65150 -0.63293 -0.60152 -0.56899 -0.56258 -0.53917 -0.53561 -0.52712 -0.51784 -0.50959 -0.50652 -0.47405 -0.45800 -0.44736 -0.44005 -0.42504 -0.41224 -0.41008 -0.39669 -0.38893 -0.38626 -0.37980 -0.37284 -0.36897 -0.36528 -0.36447 -0.35929 -0.34843 -0.34186 -0.34060 -0.33406 -0.33316 -0.31453 -0.31293 -0.30314 -0.30023 -0.29725 -0.29308 -0.29074 -0.28821 -0.28270 -0.27914 -0.27551 -0.27351 -0.27286 -0.26986 -0.26277 -0.25380 -0.24298 -0.20717 -0.17747 -0.06551 -0.03107 -0.00540 0.05303 0.05780 0.07877 0.08353 0.08531 0.09068 0.09451 0.10454 0.11077 0.11224 0.11824 0.12360 0.13404 0.13425 0.13575 0.13645 0.13729 0.14323 0.14730 0.14986 0.15030 0.15894 0.16199 0.16477 0.17010 0.17420 0.17875 0.18042 0.18287 0.18652 0.18967 0.19314 0.19489 0.19752 0.20062 0.20186 0.21189 0.22203 0.22323 0.22377 0.23173 0.23395 0.23586 0.24166 0.24651 0.24680 0.25044 0.25684 0.26241 0.26510 0.27160 0.27849 0.28060 0.28360 0.29785 0.29824 0.30167 0.30589 0.30914 0.31031 0.31214 0.31647 0.31912 0.33138 0.33487 0.34389 0.34826 0.35163 0.35635 0.36011 0.36770 0.36848 0.37581 0.37999 0.38125 0.38446 0.38651 0.38915 0.39429 0.40386 0.41006 0.41602 0.41733 0.42407 0.42558 0.42792 0.42848 0.44505 0.45231 0.45306 0.46074 0.46151 0.47604 0.48714 0.49503 0.49856 0.50333 0.50928 0.52006 0.52182 0.54295 0.54573 0.55328 0.55504 0.55821 0.57120 0.58603 0.59150 0.62060 0.62629 0.64582 0.67052 0.69185 0.71097 0.74661 0.76042 0.76833 0.78092 0.82092 0.83260 0.83933 0.85161 0.87666 0.89828 0.90863 0.91835 0.92944 0.95087 0.95568 0.96189 0.96848 0.96987 0.97663 0.98257 0.99014 0.99709 1.00382 1.01352 1.02125 1.02263 1.03339 1.06474 1.06772 1.07247 1.08556 1.09317 1.10304 1.11796 1.12912 1.13564 1.14389 1.15874 1.16097 1.16899 1.17493 1.17601 1.17787 1.18337 1.19273 1.20386 1.23118 1.25238 1.27124 1.29693 1.31531 1.33092 1.37669 1.40650 1.44049 1.47283 1.49247 1.56168 1.80736 22.26410 22.46740 22.48069 22.52256 22.55396 22.55906 22.57240 22.58621 22.58651 22.61290 22.63764 22.65846 22.67363 22.68237 22.68406 22.69083 22.69383 22.69643 22.74946 22.76682 22.79292 41.57102 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266878 -0.383895 -0.385214 -0.382331 -0.380099 -0.372733 -0.375854 -0.353487 -0.407880 -0.356711 -0.314375 -0.696434 0.365034 0.393477 -0.591632 0.387353 -0.361908 -0.422475 -0.413240 -0.410283 -0.242510 -0.250738 0.193861 0.193976 0.193584 0.193591 0.192135 0.192111 0.196282 0.196503 0.189672 0.189772 0.191485 0.191958 0.187681 0.187654 0.215993 0.215790 0.194903 0.194934 0.205511 0.205074 0.209600 0.215258 0.209609 0.257981 0.250442 0.232882 0.237251 0.236215 0.225407 0.225697 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 O C C C C C C C C C C C C C C C C C C C C C -0.266878 0.003941 0.001961 0.001915 0.012685 0.006711 0.007589 0.021849 0.023903 0.033126 0.096210 -0.061967 0.365034 0.393477 -0.333651 0.387353 -0.111466 -0.189593 -0.175989 -0.174069 -0.017103 -0.025041 0.00000 -6.76948114e-01 5.09159031e-01 -1.02490252e-03 3.80247986e+02 -9.13616339e+00 2.12806254e+02 -1.31897142e+00 3.36713123e-01 1.38876188e+02 -2.4409 -0.0018 0.0015 0.0020 5.2822 13.9948 17.0529 22.1338 31.5446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9776 17.0775 31.4198 46.7907 52.0720 60.0287 76.0591 95.3179 107.8445 108.6518 123.6363 126.2299 136.4117 145.0650 156.0699 160.1254 179.9929 190.1716 225.4295 252.9913 269.2224 296.5347 325.0794 384.4512 390.6563 404.7200 446.5750 474.9493 479.5906 495.9599 515.4231 532.3824 555.7163 619.6949 648.5993 716.8730 722.1893 724.4635 732.4967 751.1432 755.9679 757.9834 776.1129 781.9877 812.7937 826.4492 861.6450 866.6755 875.6050 886.9955 901.3197 930.3133 936.3714 947.5451 966.9086 979.7815 984.5925 984.8472 987.3914 1002.8663 1021.2950 1022.6820 1028.8224 1048.3628 1061.1775 1078.5163 1080.5106 1082.2939 1096.6414 1122.5773 1125.5288 1148.3322 1163.2153 1167.8234 1172.7478 1183.5714 1207.3189 1207.8318 1235.9693 1240.1009 1241.0577 1257.4786 1263.3044 1269.6917 1272.5238 1279.7655 1282.8207 1288.2207 1293.0622 1298.2963 1299.5886 1301.1450 1324.8810 1344.5241 1353.6395 1355.6763 1356.4701 1358.6420 1378.4979 1387.9079 1412.6205 1421.2237 1440.7676 1461.1537 1461.3971 1461.9269 1464.5022 1465.9880 1468.9162 1472.1982 1476.0925 1476.9922 1481.7882 1486.2075 1489.7108 1492.2262 1515.1034 1577.6190 1605.2316 1643.9404 2944.8458 2950.2038 2950.6389 2952.1358 2954.1735 2955.7315 2960.8439 2966.1551 2969.3134 2971.8501 2983.4395 2987.3123 2992.7000 2995.1241 2999.7897 3002.6535 3010.4652 3022.7293 3034.0485 3042.9355 3063.3897 3068.3608 3070.8093 3117.5483 3123.7246 3126.4687 3141.1791 3150.2388 3160.3956 3167.0409 4.6803 4.4924 4.5852 1.7566 4.1910 3.6448 1.5759 3.1654 3.4500 1.7571 5.0604 3.0966 1.8613 3.1283 1.9957 2.2560 3.7643 3.4665 1.1321 3.8427 4.2109 5.0248 3.7098 3.5172 3.9556 3.1792 3.5539 2.4583 3.5343 3.3051 6.1040 3.4753 5.0502 6.6209 2.7588 6.7735 1.0588 1.0693 1.0880 1.1205 1.3150 4.8339 2.2721 1.1839 1.3910 1.2035 1.4564 5.6592 1.2165 1.9056 1.7396 1.2097 4.9988 1.3411 1.4102 4.5649 2.3711 1.5745 1.3362 4.2341 2.2468 3.7711 1.0755 3.3237 2.9904 2.4466 2.1114 2.2992 2.4637 1.9571 2.7546 1.3946 1.2490 1.5131 1.1624 1.8204 1.5130 1.2835 1.3727 1.3544 1.9999 2.0846 1.2774 1.3005 1.7313 1.0202 1.1452 1.0928 1.0866 1.3183 1.1187 1.1096 1.3705 1.4568 1.6705 1.6412 1.8156 1.6268 1.5882 1.2169 4.1711 3.1571 4.1583 1.1090 1.0896 1.9667 1.0743 1.0746 1.0823 1.0952 1.0431 1.0935 1.0984 1.1001 1.0979 1.1109 3.4948 7.5468 5.6504 6.9813 1.0549 1.0585 1.0585 1.0591 1.0588 1.0593 1.0592 1.0588 1.0585 1.0366 1.0961 1.0973 1.0991 1.0592 1.1013 1.1061 1.1037 1.1048 1.1050 1.1047 1.1050 1.1007 1.0993 1.0858 1.0885 1.0887 1.0950 1.0917 1.1003 1.0939 0.0005 0.0008 0.0027 0.0023 0.0067 0.0077 0.0054 0.0169 0.0236 0.0122 0.0456 0.0291 0.0204 0.0388 0.0286 0.0341 0.0719 0.0739 0.0339 0.1449 0.1798 0.2603 0.2310 0.3063 0.3557 0.3068 0.4176 0.3267 0.4790 0.4790 0.9554 0.5803 0.9189 1.4980 0.6838 2.0509 0.3254 0.3307 0.3440 0.3725 0.4428 1.6363 0.8064 0.4265 0.5414 0.4843 0.6371 2.5045 0.5495 0.8833 0.8326 0.6169 2.5823 0.7094 0.7768 2.5819 1.3543 0.8998 0.7675 2.5090 1.3808 2.3238 0.6707 2.1522 1.9841 1.6768 1.4523 1.5868 1.7457 1.4531 2.0560 1.0835 0.9957 1.2158 0.9419 1.5025 1.2994 1.1032 1.2355 1.2272 1.8148 1.9421 1.2012 1.2353 1.6518 0.9845 1.1103 1.0685 1.0704 1.3092 1.1132 1.1068 1.4174 1.5516 1.8034 1.7772 1.9683 1.7693 1.7781 1.3812 4.9040 3.7572 5.0858 1.3950 1.3711 2.4765 1.3575 1.3607 1.3760 1.3985 1.3390 1.4055 1.4210 1.4317 1.4355 1.4575 4.7267 11.0666 8.5784 11.1162 5.3902 5.4280 5.4299 5.4380 5.4444 5.4525 5.4710 5.4882 5.4987 5.3940 5.7484 5.7696 5.7996 5.5986 5.8388 5.8754 5.8934 5.9475 5.9934 6.0266 6.1096 6.1056 6.1074 6.2174 6.2578 6.2697 6.3658 6.3835 6.4752 6.4645 0.0047 0.0246 0.2687 0.0043 0.0173 0.7143 0.0763 0.6466 0.2541 0.3914 0.1416 0.0049 1.4452 0.6079 0.4564 0.6014 0.3267 0.6035 0.0007 0.4682 1.1599 1.6078 0.0662 0.2249 0.2164 0.1014 0.0842 25.2241 0.0200 0.4080 0.0124 0.0939 8.9199 6.0996 0.3383 19.8384 17.3670 0.0919 6.3299 0.0959 40.3614 1.1606 4.1846 5.6868 43.2154 5.9349 38.0690 1.5655 0.3722 5.5171 20.1583 0.5441 0.4256 0.5230 8.2034 33.7905 24.4467 17.5056 0.0510 50.7916 1.8644 0.6355 0.1616 4.4530 0.1208 0.2793 0.5628 0.8789 11.0290 62.1281 3.2289 0.7531 77.5055 107.0848 16.2889 0.2556 0.6216 20.2258 0.0186 9.3757 40.1963 197.4127 0.0413 3.4409 7.0216 0.0021 0.7085 0.1817 0.0008 0.5483 0.0868 0.2073 0.1911 0.3091 1.3421 2.6512 5.6884 0.2817 25.5661 11.3686 0.7722 2.8645 2.9923 3.6778 1.8819 56.5120 0.7422 0.0216 0.5267 0.6627 12.1974 3.0493 0.9110 5.8886 17.0312 29.9970 75.2336 4.9453 57.4875 106.0755 33.4831 0.0494 0.4950 0.0382 3.5726 6.6743 1.9672 67.3576 215.1048 37.4291 0.0497 0.1954 0.7604 38.7032 2.2825 24.1052 0.0024 3.3944 1.0286 201.5794 102.4474 102.6253 55.8249 3.8596 1.0042 11.3541 34.9027 7.4738 42.5132 14.3969 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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