Gaussian 09 GINC-KIMIK2077 CBGUSER 000232760 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.2335999999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,4,5,7,9,11,13,17,18,19,20,23,24,15,21,22,25,1,2,3/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1/rA:57O1OO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s17;s18;s19s20;s1s21;s22;s23;s2s3s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31949.inp" -scrdir="/scratch/" chk=000232760.chk nprocshared=4 mem=3GB #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 000232760 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 16 16 16 12 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 R55 R56 R57 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 22 25 57 25 5 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 18 48 49 50 19 51 20 52 21 53 21 54 22 23 24 55 25 56 1.212 1.3766 0.9959 1.2095 1.5347 1.5347 1.1071 1.1072 1.5346 1.1071 1.1072 1.5347 1.1071 1.1071 1.5347 1.1073 1.1073 1.5347 1.1071 1.1071 1.5337 1.1073 1.1073 1.5345 1.1071 1.1071 1.5376 1.1079 1.108 1.5353 1.1069 1.1069 1.5028 1.1097 1.1095 1.5271 1.1076 1.1076 1.406 1.4045 1.0959 1.0959 1.0957 1.3937 1.0891 1.3936 1.0892 1.4042 1.0915 1.4064 1.095 1.4846 1.5031 1.3327 1.0983 1.4781 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A100 A101 A102 A103 25 5 5 5 6 6 26 4 4 4 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 15 15 44 12 12 12 16 16 46 13 13 17 14 14 14 48 48 49 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 21 22 22 24 23 23 25 2 2 3 2 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 57 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 18 18 48 49 50 49 50 50 19 51 51 20 52 52 21 53 53 21 54 54 20 22 22 21 23 23 24 55 55 25 56 56 3 24 24 112.5024 111.4284 109.8995 109.8975 109.8466 109.845 105.7688 111.4032 109.8353 109.8336 109.9157 109.9123 105.788 111.4258 109.8896 109.8915 109.8469 109.8479 105.7849 111.4025 109.837 109.8347 109.9316 109.9251 105.7559 111.4442 109.8881 109.8892 109.8463 109.8473 105.7697 111.2798 109.8117 109.8178 110.0004 110.0082 105.7768 111.4328 109.8705 109.8693 109.863 109.8627 105.7881 111.3682 110.0756 110.0709 109.7207 109.7008 105.7513 111.4951 109.9664 109.966 109.7756 109.7748 105.7004 110.6078 109.8962 109.9204 110.5984 110.619 105.0631 111.7151 109.8584 109.8594 109.7025 109.703 105.8329 120.2195 120.3071 119.472 111.6136 111.6129 111.1891 107.3629 107.4166 107.416 120.3558 119.8279 119.8162 120.1532 120.0055 119.8412 120.2006 119.4223 120.3771 120.3875 120.5214 119.0911 119.4306 122.417 118.1524 123.1745 120.2169 116.5929 122.8936 114.3635 122.7225 120.8044 123.8733 115.3191 119.8906 109.6237 130.4828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 57 6 6 6 26 26 26 27 27 27 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 44 44 45 45 12 12 12 46 46 46 47 47 47 13 13 18 18 13 13 17 17 15 15 51 51 15 15 52 52 17 17 53 53 18 18 54 54 19 19 20 20 1 1 21 21 22 22 55 55 23 23 56 56 2 2 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 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 24 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 18 17 18 17 18 48 49 50 48 49 50 48 49 50 19 51 19 51 20 52 20 52 21 53 21 53 21 54 21 54 20 22 20 22 19 22 19 22 1 23 1 23 24 55 24 55 25 56 25 56 2 3 2 3 -1.1249 179.4286 179.9943 -57.9779 57.9719 -58.0043 64.0236 179.9734 57.9963 -179.9759 -64.0261 179.9944 -58.0123 57.9986 57.9623 179.9557 -64.0335 -57.9773 64.016 -179.9731 -179.9993 57.952 -57.9605 58.0194 -64.0293 -179.9418 -58.0225 179.9288 64.0163 179.9972 57.9934 -57.997 57.9792 -64.0246 179.985 -57.9818 -179.9856 64.024 -179.987 57.9767 -57.9368 -57.9931 179.9707 64.0571 58.0265 -64.0098 -179.9233 179.9946 57.9894 -58.0014 -57.9774 -179.9826 64.0266 57.9645 -64.0407 179.9685 -179.9946 58.0828 -58.1003 -58.0678 -179.9904 63.8264 58.0657 -63.857 179.9599 179.9926 -58.0048 57.9914 -57.9979 64.0047 -179.9991 57.9848 179.9874 -64.0164 179.9986 57.5991 -57.5596 -57.8734 179.7271 64.5684 57.8902 -64.5093 -179.668 179.9923 -58.0245 58.0078 57.8796 179.8628 -64.1049 -57.8961 64.087 -179.8807 89.5285 -90.0373 -148.4835 31.9507 -32.5043 147.9299 -60.0718 60.0763 -179.9984 177.8554 -61.9965 57.9288 62.0027 -177.8492 -57.9239 -179.765 0.0902 -0.1956 179.6596 179.756 -0.1094 0.187 -179.6784 0.0557 -179.9202 -179.7996 0.2245 -0.0391 179.9616 179.8265 -0.1728 0.093 -179.8964 -179.9313 0.0793 -0.1014 179.8884 179.898 -0.1122 -179.7384 -1.1829 0.2721 178.8276 -86.6101 91.7836 94.789 -86.8173 178.9315 -0.3801 0.6708 -178.6408 -174.5444 6.0865 4.8233 -174.5458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 14108 LenP2D= 42892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.99D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00219 0.00285 0.00300 0.00306 0.00307 0.00307 0.00308 0.00310 0.00313 0.00346 0.00403 0.00409 0.00523 0.00988 0.01504 0.01709 0.01905 0.02002 0.02023 0.02044 0.02053 0.02070 0.02093 0.02099 0.02116 0.02133 0.02993 0.03404 0.03405 0.03407 0.03411 0.03415 0.03420 0.03439 0.03454 0.03478 0.03685 0.04223 0.04730 0.04767 0.04768 0.04770 0.04770 0.04772 0.04779 0.04784 0.04802 0.04829 0.04892 0.05480 0.05508 0.05562 0.06398 0.08326 0.08375 0.08405 0.08413 0.08427 0.08432 0.08437 0.08442 0.08446 0.08473 0.09210 0.12205 0.12241 0.12255 0.12272 0.12282 0.12285 0.12287 0.12292 0.12302 0.12364 0.12922 0.14888 0.15995 0.15996 0.16000 0.16006 0.16009 0.16013 0.16040 0.16130 0.16259 0.20722 0.21904 0.21907 0.21908 0.21909 0.21910 0.21910 0.21912 0.21927 0.21952 0.22012 0.22278 0.22565 0.23054 0.23140 0.23690 0.24180 0.24882 0.25048 0.25796 0.26029 0.28693 0.28951 0.28994 0.28995 0.28995 0.28998 0.29002 0.29014 0.29085 0.29610 0.30451 0.31038 0.32323 0.32633 0.32651 0.32783 0.32826 0.32835 0.32857 0.32860 0.32887 0.32890 0.32893 0.32898 0.32904 0.32905 0.32907 0.32909 0.32910 0.32911 0.32913 0.32918 0.32926 0.32933 0.32959 0.33006 0.34046 0.34129 0.34138 0.34197 0.34244 0.34305 0.34429 0.34910 0.34918 0.35123 0.37878 0.41575 0.42751 0.44712 0.45442 0.46583 0.47160 0.48551 0.49558 0.58825 0.83271 0.99509 RFO step: Lambda=-1.00862436D-08. 1 2 0.00101090 0.00000060 0.00000035 0.00000003 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 R54 R55 R56 R57 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 A100 A101 A102 A103 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 2.40855 2.65034 1.88149 2.37354 2.92024 2.92035 2.09799 2.09813 2.92070 2.09803 2.09795 2.92031 2.09811 2.09817 2.92044 2.09758 2.09772 2.92054 2.09821 2.09811 2.91882 2.09794 2.09803 2.92038 2.09830 2.09825 2.94220 2.09508 2.09488 2.92137 2.09824 2.09831 2.86839 2.09270 2.09292 2.91795 2.09630 2.09636 2.68272 2.68862 2.09104 2.09106 2.08943 2.66224 2.07234 2.65374 2.07245 2.69029 2.06799 2.69043 2.06944 2.82662 2.83294 2.57467 2.06964 2.79958 2.06900 1.90697 1.97945 1.90699 1.90647 1.90725 1.90579 1.85368 1.97603 1.90730 1.90697 1.90848 1.90670 1.85440 1.97733 1.90678 1.90795 1.90678 1.90700 1.85394 1.97796 1.90762 1.90564 1.90742 1.90705 1.85405 1.97944 1.90649 1.90692 1.90618 1.90711 1.85349 1.97141 1.90794 1.90850 1.90745 1.91011 1.85479 1.97835 1.90746 1.90683 1.90671 1.90664 1.85372 1.96783 1.91562 1.91360 1.90381 1.90375 1.85582 1.97873 1.90813 1.90789 1.90600 1.90543 1.85348 1.95773 1.89485 1.89485 1.92170 1.92404 1.86814 1.97229 1.90468 1.90517 1.91210 1.91174 1.85410 2.11088 2.11094 2.06061 1.93659 1.93695 1.94732 1.87753 1.88140 1.88123 2.11600 2.08157 2.08561 2.11259 2.08075 2.08985 2.10252 2.06897 2.11167 2.10826 2.11837 2.05655 2.06638 2.16077 2.05602 2.11050 2.09091 2.08177 2.11389 2.10320 2.06609 2.11065 2.10746 2.06508 2.13350 1.93279 2.21689 -0.00005 3.14129 3.12141 -1.03003 0.99220 -1.02951 1.10223 3.12446 0.99141 3.12314 -1.13781 3.13638 -1.01675 1.00519 1.00427 3.13432 -1.12692 -1.01642 1.11363 3.13557 3.13087 0.99894 -1.02231 0.99980 -1.13213 3.12980 -1.02295 3.12831 1.10706 3.12961 0.99911 -1.02156 0.99956 -1.13095 3.13157 -1.02185 3.13083 1.11016 3.11097 0.98323 -1.04068 -1.04018 3.11527 1.09136 0.98175 -1.14599 3.11329 3.13926 1.00811 -1.01332 -1.01324 3.13879 1.11736 1.00736 -1.12380 3.13796 3.12289 0.99675 -1.03568 -1.03229 3.12476 1.09233 0.99226 -1.13388 3.11688 3.13585 -1.01634 1.00577 -1.01577 1.11523 3.13734 1.00514 3.13613 -1.12494 3.10777 0.98021 -1.04492 -1.04262 3.11301 1.08788 0.97758 -1.14997 3.10808 3.14113 -1.01013 1.00929 1.00894 3.14088 -1.12289 -1.01061 1.12133 3.14075 1.51149 -1.58739 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-0.00047 -0.00047 -0.00048 -0.00048 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00021 0.00019 0.00024 0.00020 0.00018 0.00024 0.00022 0.00020 0.00026 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00169 0.00154 0.00170 0.00155 0.00165 0.00150 -0.00014 -0.00012 -0.00013 -0.00015 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 0.00004 -0.00001 0.00018 0.00013 0.00009 0.00009 -0.00005 -0.00005 -0.00015 0.00006 -0.00010 0.00012 -0.00011 -0.00007 -0.00012 -0.00007 -0.00002 0.00017 -0.00024 -0.00005 0.00015 -0.00003 0.00010 -0.00007 -0.00179 -0.00192 -0.00160 -0.00173 -0.00003 -0.00045 0.00011 -0.00031 -0.00022 -0.00010 0.00019 0.00032 0.00023 0.00029 0.00010 0.00017 2.40847 2.65039 1.88150 2.37352 2.92023 2.92036 2.09799 2.09813 2.92072 2.09803 2.09794 2.92031 2.09810 2.09817 2.92043 2.09757 2.09771 2.92054 2.09821 2.09811 2.91884 2.09794 2.09803 2.92038 2.09830 2.09825 2.94218 2.09508 2.09488 2.92136 2.09824 2.09831 2.86838 2.09272 2.09292 2.91795 2.09630 2.09636 2.68268 2.68866 2.09103 2.09106 2.08943 2.66227 2.07234 2.65370 2.07245 2.69025 2.06799 2.69047 2.06945 2.82664 2.83299 2.57471 2.06964 2.79964 2.06898 1.90700 1.97945 1.90700 1.90646 1.90724 1.90580 1.85368 1.97604 1.90732 1.90696 1.90846 1.90671 1.85440 1.97734 1.90679 1.90793 1.90676 1.90701 1.85394 1.97795 1.90761 1.90564 1.90743 1.90708 1.85405 1.97944 1.90648 1.90693 1.90619 1.90710 1.85349 1.97143 1.90793 1.90849 1.90747 1.91009 1.85479 1.97836 1.90745 1.90683 1.90671 1.90663 1.85372 1.96780 1.91561 1.91360 1.90383 1.90376 1.85582 1.97872 1.90815 1.90789 1.90600 1.90543 1.85347 1.95782 1.89482 1.89484 1.92169 1.92402 1.86811 1.97231 1.90468 1.90517 1.91210 1.91173 1.85409 2.11094 2.11091 2.06059 1.93660 1.93696 1.94731 1.87753 1.88140 1.88123 2.11602 2.08160 2.08556 2.11259 2.08073 2.08986 2.10253 2.06893 2.11170 2.10828 2.11837 2.05653 2.06635 2.16082 2.05600 2.11053 2.09094 2.08171 2.11384 2.10333 2.06601 2.11059 2.10752 2.06508 2.13347 1.93280 2.21691 -0.00008 3.14133 3.12102 -1.03044 0.99180 -1.02992 1.10181 3.12405 0.99100 3.12273 -1.13822 3.13623 -1.01691 1.00503 1.00411 3.13416 -1.12709 -1.01657 1.11348 3.13541 3.13034 0.99843 -1.02281 0.99925 -1.13266 3.12929 -1.02348 3.12779 1.10655 3.12948 0.99897 -1.02169 0.99942 -1.13109 3.13143 -1.02199 3.13069 1.11003 3.11045 0.98268 -1.04121 -1.04072 3.11470 1.09080 0.98122 -1.14655 3.11274 3.13933 1.00817 -1.01325 -1.01319 3.13884 1.11742 1.00741 -1.12376 3.13801 3.12240 0.99626 -1.03617 -1.03275 3.12428 1.09186 0.99178 -1.13436 3.11640 3.13583 -1.01635 1.00575 -1.01578 1.11522 3.13732 1.00511 3.13612 -1.12497 3.10797 0.98040 -1.04468 -1.04242 3.11319 1.08811 0.97780 -1.14977 3.10834 3.14113 -1.01010 1.00930 1.00893 3.14088 -1.12290 -1.01061 1.12134 3.14075 1.51318 -1.58585 -2.65784 0.52632 -0.60065 2.58351 -1.04226 1.04428 -3.14057 3.11314 -1.08350 1.01483 1.08589 -3.11075 -1.01242 -3.09537 0.04954 0.00485 -3.13342 3.09735 -0.04806 -0.00288 3.13490 -0.00243 -3.13679 3.13583 0.00147 -0.00153 3.13653 -3.13929 -0.00124 -0.00202 -3.13790 3.13216 -0.00371 0.00398 3.14020 -3.13420 0.00202 3.11116 -0.03398 -0.02474 3.11330 -0.01341 3.12280 3.13169 -0.01528 3.13773 -0.00302 0.00140 -3.13935 -3.14086 0.00052 -0.00009 3.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000004 0.003743 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.442622e-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 R54 R55 R56 R57 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 22 25 57 25 5 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 18 48 49 50 19 51 20 52 21 53 21 54 22 23 24 55 25 56 1.2745 1.4025 0.9956 1.256 1.5453 1.5454 1.1102 1.1103 1.5456 1.1102 1.1102 1.5454 1.1103 1.1103 1.5454 1.11 1.1101 1.5455 1.1103 1.1103 1.5446 1.1102 1.1102 1.5454 1.1104 1.1103 1.5569 1.1087 1.1086 1.5459 1.1103 1.1104 1.5179 1.1074 1.1075 1.5441 1.1093 1.1093 1.4196 1.4228 1.1065 1.1065 1.1057 1.4088 1.0966 1.4043 1.0967 1.4236 1.0943 1.4237 1.0951 1.4958 1.4991 1.3625 1.0952 1.4815 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A100 A101 A102 A103 25 5 5 5 6 6 26 4 4 4 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 15 15 44 12 12 12 16 16 46 13 13 17 14 14 14 48 48 49 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 21 22 22 24 23 23 25 2 2 3 2 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 57 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 18 18 48 49 50 49 50 50 19 51 51 20 52 52 21 53 53 21 54 54 20 22 22 21 23 23 24 55 55 25 56 56 3 24 24 109.2612 113.414 109.2622 109.2326 109.2775 109.194 106.2081 113.2184 109.2802 109.2615 109.348 109.246 106.2494 113.2928 109.2505 109.3174 109.2502 109.2629 106.2232 113.3288 109.2988 109.1851 109.2873 109.2661 106.2292 113.4133 109.2338 109.2583 109.2158 109.2691 106.1974 112.9534 109.3167 109.3487 109.2891 109.4414 106.2717 113.351 109.2893 109.2531 109.2463 109.2423 106.2105 112.7484 109.7567 109.6413 109.08 109.0767 106.3307 113.3726 109.3281 109.3143 109.2058 109.1729 106.1965 112.1697 108.567 108.567 110.1052 110.2391 107.0366 113.0037 109.1302 109.1582 109.5552 109.5348 106.2321 120.9448 120.9477 118.064 110.9585 110.9791 111.5731 107.5747 107.7965 107.7868 121.2381 119.2649 119.4967 121.0423 119.218 119.7394 120.4656 118.5432 120.9899 120.7944 121.3737 117.8316 118.3949 123.8031 117.8013 120.9229 119.8001 119.2767 121.117 120.5044 118.378 120.9314 120.7485 118.3201 122.2408 110.7406 127.0187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 57 57 6 6 6 26 26 26 27 27 27 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 44 44 45 45 12 12 12 46 46 46 47 47 47 13 13 18 18 13 13 17 17 15 15 51 51 15 15 52 52 17 17 53 53 18 18 54 54 19 19 20 20 1 1 21 21 22 22 55 55 23 23 56 2 2 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 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 25 25 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 24 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 18 17 18 17 18 48 49 50 48 49 50 48 49 50 19 51 19 51 20 52 20 52 21 53 21 53 21 54 21 54 20 22 20 22 19 22 19 22 1 23 1 23 24 55 24 55 25 56 25 56 2 3 2 -0.0027 179.9829 178.8438 -59.0166 56.8488 -58.9866 63.1529 179.0184 56.8034 178.9429 -65.1916 179.7014 -58.2555 57.5932 57.5403 179.5834 -64.5679 -58.2367 63.8064 179.6552 179.3858 57.2353 -58.5738 57.2841 -64.8664 179.3246 -58.6106 179.2389 63.4299 179.3136 57.2447 -58.531 57.2704 -64.7985 179.4258 -58.5479 179.3832 63.6075 178.2452 56.3349 -59.6265 -59.5979 178.4919 62.5305 56.2499 -65.6603 178.3782 179.8666 57.7605 -58.0588 -58.0544 179.8395 64.0201 57.7172 -64.3889 179.7918 178.9284 57.1098 -59.3399 -59.1459 179.0356 62.5859 56.852 -64.9665 178.5838 179.6708 -58.2322 57.6262 -58.1992 63.8978 179.7562 57.5902 179.6872 -64.4544 178.0619 56.1621 -59.8694 -59.7379 178.3622 62.3307 56.0113 -65.8885 178.08 179.9732 -57.8759 57.8283 57.8082 179.959 -64.3368 -57.9034 64.2474 179.9516 86.602 -90.9509 -152.3804 30.0666 -34.5089 147.9382 -59.7092 59.84 -179.9337 178.3784 -62.0725 58.1539 62.2245 -178.2264 -58.0001 -177.3542 2.8392 0.2675 -179.5392 177.4597 -2.7588 -0.1619 179.6196 -0.1307 -179.7287 179.6756 0.0775 -0.081 179.7136 -179.8614 -0.0668 -0.1148 -179.7979 179.4733 -0.2098 0.2196 179.9219 -179.5822 0.1202 178.3586 -1.8368 -1.3263 178.4783 -0.7667 178.9493 179.4264 -0.8575 179.7914 -0.1676 0.0695 -179.8895 -179.9712 0.0134 -0.0112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:16,14,12,10,8,6,4,5,7,9,11,13,17,18,19,20,23,24,15,21,22,25,1,2,3/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1/rA:57O1OO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s17;s18;s19s20;s1s21;s22;s23;s2s3s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6177433 0.0308531 0.0302542 -9.93476 -9.93264 -9.92734 -9.92093 -9.92056 -9.91599 -9.91414 -9.91339 -9.90449 -9.89820 -9.89143 -9.88740 -9.88483 -9.88285 -9.88269 -9.88167 -9.88080 -9.88029 -9.88010 -9.87230 -1.03704 -0.99098 -0.94881 -0.80363 -0.75562 -0.74391 -0.73297 -0.72084 -0.70368 -0.69402 -0.68212 -0.65805 -0.64123 -0.62163 -0.59205 -0.56904 -0.56418 -0.54696 -0.53269 -0.52513 -0.51765 -0.51054 -0.50737 -0.50226 -0.48376 -0.44799 -0.44136 -0.43120 -0.42490 -0.42027 -0.41379 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-0.00090 0.11880 -0.12690 0.01497 -0.04068 -0.01437 0.02075 -0.09319 0.03936 -0.05093 -0.00513 0.06649 -0.12492 0.08458 -0.05012 0.16119 -0.00130 -0.01291 -0.00022 -0.15862 0.02294 0.00092 -0.00627 0.00698 -0.01801 -0.00769 0.00891 0.00875 -0.00691 0.03113 0.02330 0.00376 -0.03703 0.01497 -0.27254 0.49420 0.27273 -0.00772 -0.06433 0.03474 -0.03706 -0.01199 -0.00117 -0.00506 0.23117 0.07207 0.33720 -0.00871 0.02868 -0.02309 -0.04192 0.01692 0.00310 0.00639 -0.00350 -0.00006 0.00045 0.00057 -0.00045 0.00100 -0.00637 0.00545 -0.00427 0.00550 -0.00369 -0.00631 0.05027 -0.00578 -0.00183 -0.00325 0.00650 0.00572 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 3.6846 0.7466 2.6387 4.5931 -175.2666 -156.5300 -154.1128 2.6080 -19.5781 -2.5546 -13.2968 5.4398 7.8570 2.6080 -19.5781 -2.5546 -200.5112 49.7853 35.3230 -29.2131 -19.9038 184.6540 -60.5040 -12.4074 0.9377 5.6401 -43395.7867 -1626.5130 -920.2468 963.7128 -1457.3746 -66.7287 98.5851 -122.1003 96.8231 -7749.8297 -7321.3233 -375.8799 -217.1129 -3.5766 215.6504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:16,14,12,10,8,6,4,5,7,9,11,13,17,18,19,20,23,24,15,21,22,25,1,2,3/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1/rA:57O1OO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s17;s18;s19s20;s1s21;s22;s23;s2s3s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5826736 0.0291975 0.0285089 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= 268 268 268 268 268 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 13835 LenP2D= 42035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.49D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 257 258 260 261 261 MxSgAt= 57 MxSgA2= 56. 1 Closed 1 0 1 -1081.12636035601 -1081.34560051593 -0.219240159917 -1081.55064749727 -0.205046981340 -1079.24417984696 2.306467650312 -1081.43286414431 -2.188684297347 -1081.67452921734 -0.241665073030 -1081.74847657900 -0.073947361669 -1081.75362091231 -0.005144333310 -1081.75472269676 -0.001101784444 -1081.75490474855 -0.000182051791 -1081.75490840147 -0.000003652921 -1081.75484248161 0.000065919861 -1081.75484537695 -0.000002895343 -1081.75484406495 0.000001312007 -1081.75484581907 -0.000001754129 -1081.75484585858 -0.000000039505 -1081.75484586042 -0.000000001843 -1081.75484586045 -0.000000000025 -1081.75484586042 0.000000000024 -1081.75484586 19 1.077216625465e+03 -6.191982232824e+03 2.196051085565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44964471e+00 2.93746701e-01 1.03814644e+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 8 8 8 6 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 1 1 -0.031297341 0.038632340 -0.064016103 -0.019740021 0.019010777 0.018068269 0.017878177 -0.067543851 -0.018815995 0.001211891 0.004564554 0.004703074 -0.001177325 -0.004439688 -0.004612398 -0.001181486 -0.004661799 -0.004822103 0.000822783 0.004081134 0.004138325 0.001279322 0.004563355 0.004717653 -0.000981377 -0.003657157 -0.003835528 -0.000993371 -0.004501149 -0.004630026 0.002796957 0.001312544 0.001506265 0.002359340 0.003930797 0.004238056 -0.001206008 0.005157377 0.005230991 0.000931321 -0.000585372 -0.000455321 0.006654907 0.005767471 0.009828070 0.006129809 0.000399474 0.001205443 0.002072872 -0.002955645 0.002801259 -0.001058974 0.002823161 -0.005333969 -0.004498467 -0.009334377 0.005532144 -0.000374997 0.007755633 -0.010453418 -0.005143564 0.000959002 -0.004391015 0.026414104 -0.033545495 0.056103797 0.018215595 -0.003515673 -0.017603906 -0.016579365 0.000110430 0.015706115 -0.008869647 0.046555277 0.008766991 -0.000223071 -0.001402740 0.001439498 0.000120176 0.001453658 -0.001401092 -0.000181728 -0.001435910 0.001437955 0.000159196 0.001416934 -0.001423165 0.000182993 0.001473055 -0.001427640 -0.000167662 -0.001441299 0.001489048 -0.000191322 -0.001242620 0.001416961 0.000123940 0.001421418 -0.001220919 0.000108581 0.001448084 -0.001458292 -0.000240929 -0.001449301 0.001431074 0.000003615 0.001377048 -0.001373739 -0.000331598 -0.001366629 0.001393882 -0.000127667 -0.001430051 0.001510852 0.000225081 0.001491124 -0.001412268 -0.000106921 -0.000265982 0.001074417 0.000036081 0.001066449 -0.000235245 -0.000249847 -0.001644801 0.001506248 0.000156985 0.001519016 -0.001653299 0.000632768 -0.001500019 -0.002691322 0.000528200 -0.002719973 -0.001389880 -0.000738510 0.001027420 -0.000798121 -0.000935338 -0.000705070 0.000934895 -0.001732900 -0.006496154 0.001396957 -0.000694959 0.001539305 -0.006674430 0.006825616 0.000994405 0.001919041 0.002161450 -0.001351018 0.004127299 0.002975876 0.003872230 -0.000916081 -0.002487798 -0.001589762 0.000720662 -0.001687797 -0.000720485 -0.000128319 -0.003683303 -0.003530417 0.003563760 0.002010213 -0.000052326 -0.001621917 0.003865444 -0.000638711 -0.003113489 0.067543851 0.011531991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1081.77713164988 -1081.77770293861 -0.000571288735 -1081.77770594588 -0.000003007262 -1081.77799885932 -0.000292913439 -1081.77798261994 0.000016239378 -1081.77800282275 -0.000020202816 -1081.77800227580 0.000000546955 -1081.77800303037 -0.000000754575 -1081.77800305741 -0.000000027032 -1081.77800305764 -0.000000000238 -1081.77800305791 -0.000000000263 -1081.77800305791 -0.000000000006 -1081.77800306 12 1.076102584323e+03 -6.122483171116e+03 2.161995453494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.818823 -18.773920 -18.757979 -10.047524 -9.997709 -9.939967 -9.938018 -9.933665 -9.929088 -9.927519 -9.919420 -9.918442 -9.917958 -9.909084 -9.901470 -9.895160 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13247 0.85918 0.97682 0.84284 1.24102 1.11454 1.04270 0.37727 0.33034 0.24251 1.13231 0.85943 0.95083 0.87873 1.11156 1.19870 1.15405 0.33983 0.41170 0.39121 1.13245 0.85924 0.97466 0.82619 1.18709 1.08129 1.14355 0.41646 0.19035 0.40292 1.17429 0.81420 0.72384 0.61214 0.86843 0.89612 0.89683 0.05516 0.17562 0.17883 1.17429 0.81420 0.72393 0.61210 0.86709 0.89718 0.89713 0.05405 0.17647 0.17880 1.17429 0.81420 0.72393 0.61165 0.86798 0.89656 0.89674 0.05526 0.17578 0.17873 1.17429 0.81419 0.72365 0.61429 0.86761 0.89641 0.89756 0.05648 0.17480 0.17890 1.17429 0.81420 0.72396 0.61147 0.86833 0.89617 0.89670 0.05358 0.17541 0.17813 1.17429 0.81420 0.72377 0.61450 0.86497 0.89905 0.89857 0.04467 0.16984 0.17178 1.17429 0.81420 0.72432 0.61041 0.86821 0.89646 0.89676 0.05311 0.17013 0.17412 1.17430 0.81418 0.72626 0.61526 0.85858 0.89741 0.90116 0.05332 0.17474 0.18266 1.17430 0.81422 0.72533 0.60505 0.86675 0.89627 0.89660 0.04260 0.16847 0.17058 1.17423 0.81413 0.72088 0.69188 0.86864 0.90989 0.90958 0.07370 0.20969 0.21160 1.17429 0.81427 0.72487 0.59913 0.86263 0.89829 0.89913 0.05897 0.16073 0.16768 1.17442 0.81385 0.76237 0.38899 0.88695 0.83877 0.85244 -0.08886 -0.06139 -0.09073 1.17423 0.81433 0.72648 0.67259 0.90031 0.90696 0.91145 0.18669 0.20401 0.21301 1.17434 0.81398 0.75033 0.54697 0.89769 0.85822 0.87891 0.11455 0.16660 0.23257 1.17435 0.81398 0.75030 0.55510 0.90243 0.86505 0.86607 0.13863 0.22063 0.13346 1.17437 0.81391 0.75340 0.56615 0.90567 0.85796 0.85872 0.09325 0.19502 0.10501 1.17438 0.81395 0.75370 0.56035 0.89719 0.84383 0.87601 0.09882 0.14998 0.20176 1.17432 0.81387 0.75395 0.43747 0.88460 0.86859 0.87643 -0.02269 -0.00545 -0.06474 1.17452 0.81372 0.79225 0.34656 0.89437 0.80921 0.81205 0.09942 0.11625 0.11510 1.17442 0.81384 0.76199 0.53572 0.83180 0.94132 0.82826 0.11860 0.12542 0.12207 1.17437 0.81407 0.75956 0.49561 0.84878 0.92041 0.86093 0.10404 0.15072 0.13176 1.17458 0.81398 0.80978 0.19778 0.79338 0.90762 0.77754 0.12285 0.10629 0.13700 0.51543 0.28529 0.51541 0.28517 0.51545 0.28534 0.51543 0.28522 0.51548 0.28610 0.51549 0.28618 0.51518 0.28377 0.51515 0.28350 0.51537 0.28708 0.51538 0.28715 0.51510 0.28472 0.51515 0.28499 0.51526 0.29015 0.51525 0.29010 0.51447 0.26780 0.51437 0.26725 0.51507 0.29304 0.51507 0.29300 0.51232 0.27279 0.51247 0.27252 0.51509 0.28838 0.51510 0.28841 0.51518 0.27170 0.51517 0.27166 0.51577 0.26614 0.51873 0.23555 0.51867 0.23460 0.51644 0.23588 0.51126 0.21564 0.50545 0.21451 0.50716 0.21689 0.47095 0.14907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O C 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 H H -0.159694 -0.428342 -0.214208 -0.395453 -0.395248 -0.395133 -0.398177 -0.392223 -0.375648 -0.382006 -0.397862 -0.360177 -0.584236 -0.359988 0.523181 -0.710054 -0.434167 -0.419986 -0.323448 -0.369955 0.283648 0.026548 -0.253449 -0.260265 0.159221 0.199279 0.199411 0.199211 0.199352 0.198421 0.198331 0.201053 0.201352 0.197542 0.197472 0.200180 0.199865 0.194593 0.194648 0.217729 0.218381 0.191884 0.191930 0.214883 0.215006 0.196530 0.196494 0.213129 0.213163 0.218084 0.245720 0.246734 0.247684 0.273099 0.280034 0.275951 0.379978 0.00000 -9.93997 -9.93802 -9.93366 -9.92909 -9.92752 -9.91942 -9.91844 -9.91796 -9.90908 -9.90147 -9.89516 -9.89113 -9.88863 -9.88669 -9.88596 -9.88552 -9.88460 -9.88397 -9.88345 -9.87769 -1.02285 -0.95132 -0.94262 -0.79671 -0.74849 -0.74004 -0.72895 -0.71732 -0.70085 -0.69080 -0.67992 -0.65683 -0.64046 -0.62115 -0.59278 -0.56990 -0.56369 -0.54760 -0.53059 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13255 0.85914 0.97675 0.86788 1.23996 1.09760 1.02155 0.41193 0.36090 0.26406 1.13238 0.85935 0.95622 0.89261 1.04914 1.17547 1.21429 0.27897 0.40834 0.44965 1.13255 0.85915 0.97818 0.85282 1.23727 1.09646 1.03664 0.43804 0.34344 0.26823 1.17431 0.81421 0.72343 0.61934 0.86055 0.88737 0.90324 0.05458 0.15895 0.18903 1.17431 0.81421 0.72351 0.61943 0.85881 0.88900 0.90331 0.05343 0.16098 0.18945 1.17431 0.81421 0.72349 0.61907 0.85975 0.88779 0.90343 0.05480 0.15898 0.18976 1.17431 0.81421 0.72328 0.62140 0.85987 0.88825 0.90340 0.05615 0.15901 0.18862 1.17431 0.81421 0.72356 0.61865 0.86039 0.88698 0.90346 0.05310 0.15862 0.18828 1.17431 0.81421 0.72345 0.62115 0.85711 0.89192 0.90353 0.04496 0.15707 0.17925 1.17431 0.81422 0.72385 0.61788 0.86014 0.88727 0.90353 0.05402 0.15432 0.18365 1.17433 0.81419 0.72588 0.62186 0.85104 0.88813 0.90603 0.05585 0.15801 0.19459 1.17432 0.81423 0.72487 0.61183 0.85956 0.88633 0.90319 0.04243 0.15428 0.18215 1.17426 0.81415 0.72072 0.69710 0.85741 0.90388 0.91556 0.07292 0.19465 0.22384 1.17431 0.81428 0.72448 0.60705 0.85481 0.88818 0.90556 0.06216 0.14683 0.17913 1.17447 0.81389 0.76179 0.41032 0.88650 0.81588 0.85394 -0.09429 -0.02258 -0.10989 1.17427 0.81436 0.72498 0.68413 0.89510 0.89501 0.90833 0.18932 0.19231 0.21863 1.17438 0.81399 0.74909 0.56639 0.89424 0.83840 0.88404 0.11616 0.17005 0.21865 1.17438 0.81400 0.75008 0.57033 0.90074 0.84830 0.86591 0.12532 0.22755 0.13439 1.17440 0.81395 0.75243 0.57007 0.90101 0.83839 0.86554 0.10908 0.19757 0.11258 1.17440 0.81397 0.75453 0.57086 0.89645 0.82199 0.88500 0.09197 0.15167 0.19375 1.17436 0.81385 0.75273 0.47132 0.88084 0.85135 0.87358 -0.04076 0.02163 -0.09814 1.17459 0.81376 0.78859 0.37487 0.88741 0.79356 0.79893 0.06177 0.11297 0.09419 1.17445 0.81388 0.76447 0.54058 0.89941 0.82055 0.86888 0.03296 0.14951 0.14758 1.17442 0.81400 0.76083 0.55522 0.90392 0.81592 0.87845 0.06537 0.13497 0.15937 1.17465 0.81395 0.80667 0.24608 0.79572 0.83062 0.81254 0.10496 0.14850 0.11136 0.51390 0.29150 0.51384 0.29222 0.51390 0.29133 0.51389 0.29176 0.51388 0.29298 0.51388 0.29266 0.51381 0.28930 0.51372 0.28987 0.51377 0.29430 0.51381 0.29381 0.51369 0.29120 0.51369 0.29103 0.51367 0.29679 0.51367 0.29699 0.51393 0.27369 0.51370 0.27145 0.51355 0.29862 0.51353 0.29883 0.51267 0.27547 0.51255 0.27409 0.51419 0.29105 0.51418 0.29111 0.51095 0.27938 0.51094 0.27932 0.51141 0.27345 0.51546 0.24530 0.51532 0.24477 0.51778 0.25891 0.50950 0.21308 0.51191 0.24010 0.50331 0.20277 0.47286 0.14513 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O C 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 H H -0.232327 -0.416433 -0.242790 -0.385009 -0.386449 -0.385598 -0.388490 -0.381565 -0.366958 -0.373184 -0.389907 -0.353184 -0.574480 -0.356787 0.509954 -0.696450 -0.425385 -0.411009 -0.335003 -0.354572 0.299235 0.099357 -0.212281 -0.262467 0.154944 0.194598 0.193936 0.194768 0.194347 0.193144 0.193462 0.196885 0.196404 0.191935 0.192383 0.195110 0.195274 0.189539 0.189339 0.212385 0.214849 0.187831 0.187641 0.211855 0.213356 0.194765 0.194706 0.209669 0.209737 0.215136 0.239240 0.239908 0.223312 0.277413 0.247989 0.293915 0.382009 0.00000 1.32212024e+00 3.75860693e-02 6.27510299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3605 0.0955 1.5950 3.7210 -166.3665 -152.9717 -157.1331 10.7287 -7.1865 1.3699 -7.5427 5.8521 1.6907 10.7287 -7.1865 1.3699 -285.8478 12.8024 7.8203 -77.1680 -115.3245 58.5178 -11.8449 8.0113 -16.7751 -36.6036 -43890.4591 -1798.5479 -766.7606 1880.6442 -333.4866 193.1318 -28.8079 24.1965 -24.3430 -7677.6721 -8121.7883 -463.6183 132.3782 131.0557 -19.2762 0 -1081.7780031 4.104E-9 8.547E-6 -5.6078231,4.3508574,1.2569656,7.9765441,-5.3430193,1.0184891 C01 [X(C22H32O3)] 1.3221202 0.0375861 0.6275103 @ 0.000012962 -0.000014553 0.000034220 -0.000008226 -0.000005071 0.000004301 -0.000010627 0.000008297 -0.000007155 -0.000002901 -0.000000093 0.000001698 0.000005101 0.000002487 -0.000002320 0.000001588 0.000002096 -0.000003334 -0.000006560 0.000001056 -0.000002023 0.000000522 -0.000000324 0.000002499 0.000002919 0.000001635 -0.000000588 -0.000000033 0.000000189 -0.000003337 -0.000004453 0.000003424 0.000002449 0.000001498 0.000000539 0.000002510 -0.000004621 -0.000007851 -0.000008119 -0.000001313 -0.000001578 -0.000004584 0.000007504 -0.000008442 0.000006987 -0.000001968 -0.000001070 0.000002026 0.000013931 0.000016195 0.000001915 -0.000016991 0.000001196 -0.000011615 -0.000006142 0.000005015 -0.000008922 0.000016025 0.000010329 0.000002162 -0.000004915 -0.000022094 0.000016048 -0.000024774 0.000020906 -0.000054121 0.000025335 0.000009165 0.000026073 -0.000007784 0.000018992 -0.000018928 0.000018550 -0.000015762 0.000022791 0.000002834 0.000001068 0.000000635 -0.000001635 -0.000001827 -0.000000518 -0.000003462 0.000002793 -0.000000082 0.000001977 -0.000002058 -0.000002228 0.000000876 -0.000001521 -0.000001502 -0.000002031 0.000002116 -0.000000385 0.000003103 -0.000000009 0.000000455 -0.000000606 -0.000001517 0.000000973 -0.000001192 -0.000001788 -0.000000679 0.000001697 0.000000982 0.000000244 0.000003167 -0.000000716 -0.000001269 -0.000002142 0.000001429 -0.000000315 -0.000000791 0.000001360 -0.000000585 -0.000000210 -0.000000733 -0.000000834 0.000002035 -0.000001727 -0.000001761 -0.000001055 0.000001736 0.000000811 0.000000953 0.000000366 -0.000000609 -0.000000496 -0.000001830 -0.000000180 0.000000422 0.000002352 -0.000001073 0.000003139 0.000002294 -0.000000087 -0.000000531 -0.000000185 -0.000000467 0.000000245 0.000000473 -0.000000003 0.000001316 0.000001004 0.000000741 0.000000644 -0.000002192 0.000000617 0.000000725 -0.000000016 -0.000001265 -0.000004086 -0.000000511 -0.000000456 0.000002075 -0.000002467 -0.000001310 0.000003280 0.000003001 0.000005134 -0.000001354 -0.000002640 -0.000001860 -0.000006731 -0.000011654 -0.000001027 0.000000642 -0.000007946 0.000003661 -0.000007433 -0.000004319 0.000004592 312.2335999999998 AuxInfo=1/0/N:16,14,12,10,8,6,4,5,7,9,11,13,17,18,19,20,23,24,15,21,22,25,1,2,3/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1/rA:57O1OO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s17;s18;s19s20;s1s21;s22;s23;s2s3s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000232760 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,4,5,7,9,11,13,17,18,19,20,23,24,15,21,22,25,1,2,3/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1/rA:57O1OO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s17;s18;s19s20;s1s21;s22;s23;s2s3s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22806.inp" -scrdir="/scratch/" chk=000232760-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232760 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 16 16 16 12 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000058 0.000015 0.067541 0.022686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.132200e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1802.6071191293 314 728 314 94 94 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 57 57 57 1.00e+00 60 F C22H32O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:16,14,12,10,8,6,4,5,7,9,11,13,17,18,19,20,23,24,15,21,22,25,1,2,3/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1/rA:57O1OO1CCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s17;s18;s19s20;s1s21;s22;s23;s2s3s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5826736 0.0291975 0.0285089 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= 23005 NPrTT= 115102 LenC2= 13835 LenP2D= 42035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.49D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 260 261 261 MxSgAt= 57 MxSgA2= 56. 1 Closed 1 0 1 -1081.17165320514 -1081.37572423929 -0.204071034153 -1081.50723629446 -0.131512055168 -1079.15213627218 2.355100022283 -1081.27864348043 -2.126507208256 -1079.90937485161 1.369268628826 -1081.68805458154 -1.778679729929 -1081.64335422030 0.044700361232 -1081.75043043405 -0.107076213745 -1081.77505281461 -0.024622380563 -1081.77752369079 -0.002470876176 -1081.77776023300 -0.000236542215 -1081.77777445583 -0.000014222831 -1081.77799584449 -0.000221388656 -1081.77799845349 -0.000002608998 -1081.77799605298 0.000002400508 -1081.77799898133 -0.000002928351 -1081.77799909442 -0.000000113090 -1081.77799910080 -0.000000006383 -1081.77799910093 -0.000000000124 -1081.77799910096 -0.000000000030 -1081.77799910094 0.000000000014 -1081.77799910 22 1.076102631555e+03 -6.122483310133e+03 2.161995560348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 402653184 MDV= 402449987 LenX= 402449987 LenY= 402350950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652296 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 7.14D+02 1.63D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.81D+02 3.10D+00. 171 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 3.97D-01 9.52D-02. 169 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.88D-04 1.55D-03. 82 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 3.86D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.77D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.22D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 773 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.838 -51.694 209.027 -25.478 -19.828 203.020 574.465 -96.576 368.642 -85.165 -76.307 420.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6238.800S 2017-12-19T22:38:46.000+01:00 -18.81882 -18.77392 -18.75798 -10.04752 -9.99771 -9.93996 -9.93802 -9.93366 -9.92908 -9.92752 -9.91942 -9.91844 -9.91796 -9.90908 -9.90147 -9.89516 -9.89113 -9.88863 -9.88669 -9.88596 -9.88552 -9.88460 -9.88397 -9.88345 -9.87769 -1.02285 -0.95132 -0.94262 -0.79671 -0.74849 -0.74004 -0.72895 -0.71732 -0.70084 -0.69080 -0.67992 -0.65683 -0.64046 -0.62115 -0.59278 -0.56990 -0.56369 -0.54760 -0.53059 -0.52368 -0.51558 -0.50900 -0.50620 -0.49263 -0.48673 -0.44333 -0.44015 -0.42959 -0.42262 -0.41997 -0.41391 -0.40549 -0.40492 -0.39351 -0.38777 -0.38705 -0.38420 -0.37942 -0.37506 -0.37180 -0.36939 -0.36062 -0.35497 -0.34939 -0.34330 -0.34121 -0.33671 -0.33033 -0.31942 -0.31739 -0.31559 -0.30694 -0.30429 -0.29571 -0.29089 -0.28598 -0.28509 -0.28460 -0.28116 -0.27753 -0.27530 -0.27238 -0.26992 -0.26253 -0.25314 -0.24352 -0.24234 -0.23153 -0.21292 -0.13673 -0.07497 -0.05153 -0.01153 0.03084 0.03460 0.07272 0.07688 0.08135 0.08432 0.08773 0.09211 0.09577 0.10146 0.10586 0.11487 0.11637 0.12439 0.12740 0.13041 0.13862 0.13979 0.14096 0.14312 0.14711 0.14842 0.15435 0.15455 0.15910 0.16117 0.16809 0.17271 0.17698 0.17881 0.18025 0.18205 0.18312 0.18382 0.18564 0.19239 0.19453 0.19647 0.19946 0.20713 0.21051 0.21491 0.21991 0.22271 0.22730 0.23141 0.23261 0.23857 0.24242 0.24557 0.24589 0.25160 0.25940 0.26114 0.26469 0.27410 0.27510 0.28044 0.28394 0.28773 0.29206 0.29690 0.30163 0.30633 0.30830 0.30961 0.31331 0.31436 0.31852 0.31993 0.32851 0.33348 0.33621 0.34484 0.35098 0.35627 0.35695 0.36038 0.36755 0.37130 0.38082 0.38396 0.38517 0.38975 0.39414 0.39743 0.39946 0.40696 0.41199 0.41657 0.42036 0.42624 0.42925 0.43502 0.45163 0.45330 0.45675 0.46289 0.46444 0.47522 0.48343 0.48490 0.49949 0.50258 0.51265 0.52021 0.52313 0.53026 0.53330 0.54249 0.54597 0.55370 0.55653 0.56483 0.58875 0.59754 0.60659 0.61820 0.62372 0.63126 0.63715 0.66486 0.68250 0.70285 0.73193 0.73672 0.75149 0.76389 0.76736 0.77362 0.79272 0.81808 0.83130 0.83411 0.84210 0.84943 0.85619 0.86188 0.89253 0.91076 0.92440 0.92915 0.94639 0.95417 0.95912 0.96586 0.96758 0.97801 0.99001 0.99938 1.00177 1.01243 1.01287 1.02301 1.02456 1.02913 1.04584 1.05537 1.06001 1.08314 1.08540 1.09252 1.10884 1.11969 1.13265 1.13917 1.14441 1.14716 1.16993 1.17330 1.17523 1.17811 1.18476 1.18937 1.20167 1.21330 1.23517 1.24130 1.30504 1.32050 1.33976 1.36192 1.37977 1.41113 1.43794 1.47463 1.50428 1.55586 1.56720 1.66454 1.69968 22.28288 22.40186 22.47197 22.48959 22.52242 22.53751 22.56110 22.56573 22.58540 22.60158 22.62237 22.64317 22.66060 22.67010 22.67587 22.68464 22.68754 22.69179 22.69430 22.70480 22.72627 22.77797 41.44462 41.52378 41.54283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O C 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 H H -0.232340 -0.416432 -0.242789 -0.384998 -0.386447 -0.385591 -0.388487 -0.381549 -0.366963 -0.373174 -0.389922 -0.353170 -0.574482 -0.356793 0.509984 -0.696445 -0.425408 -0.411013 -0.334986 -0.354560 0.299174 0.099417 -0.212268 -0.262444 0.154934 0.194592 0.193933 0.194768 0.194343 0.193138 0.193460 0.196881 0.196405 0.191930 0.192376 0.195110 0.195278 0.189536 0.189332 0.212388 0.214858 0.187825 0.187636 0.211854 0.213355 0.194765 0.194707 0.209667 0.209735 0.215137 0.239232 0.239916 0.223315 0.277410 0.247964 0.293902 0.382010 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 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.232340 -0.034422 -0.242789 0.003527 0.002663 0.001006 0.004799 0.002756 0.023425 0.005693 0.037324 0.022291 -0.149274 0.032678 0.509984 -0.061906 -0.186175 -0.171097 -0.111671 -0.077151 0.299174 0.099417 0.035696 0.031458 0.154934 0.00000 1.32082672e+00 -6.01959064e-02 -6.28495620e-01 4.12837736e+02 -5.16936811e+01 2.09027002e+02 -2.54780067e+01 -1.98281393e+01 2.03020417e+02 -4.8962 -0.0021 0.0014 0.0018 2.5409 3.7260 10.4897 13.4689 24.1948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0341 13.3468 24.0961 28.8447 30.5281 39.6711 44.5944 52.4322 62.6417 70.8115 83.0742 91.4162 99.9961 105.9242 125.9266 131.9673 140.1514 148.2459 151.8624 154.3239 155.0519 192.0108 196.3092 226.1593 231.9052 262.8307 282.7122 305.8927 333.9341 350.3326 391.4906 400.7136 409.3001 440.1006 476.1655 493.2134 514.8487 527.8502 572.5469 582.9040 629.3148 633.6009 652.4096 716.8020 720.1846 721.7993 726.5561 736.8332 756.0446 759.0921 784.2112 789.6248 821.4350 831.7209 842.0474 868.3651 882.9514 888.0337 919.2382 934.8553 936.8181 965.4534 980.2938 981.5900 985.2245 1000.6926 1002.8282 1003.8607 1013.8586 1017.9582 1020.8607 1027.3682 1047.3741 1059.8551 1066.4148 1073.7461 1078.1182 1079.6445 1081.2045 1084.4377 1122.8984 1132.0709 1180.9650 1194.1637 1199.6882 1200.5038 1202.8897 1222.8325 1225.8189 1231.0019 1250.2679 1251.5463 1257.3466 1270.9944 1279.1253 1281.9702 1283.1904 1288.3429 1291.5250 1295.0200 1297.7906 1298.1773 1305.5780 1324.6890 1326.2449 1334.8902 1339.8935 1351.0313 1354.7460 1358.0313 1358.3484 1383.2864 1388.4206 1415.7982 1459.6744 1459.7453 1462.5264 1462.9476 1465.0725 1467.0063 1471.3426 1475.8926 1476.1897 1480.6429 1484.9416 1487.9879 1489.4370 1501.3191 1523.8291 1573.5708 1616.6929 1630.5855 1654.0036 2949.6680 2949.9205 2951.2916 2952.0708 2952.9335 2955.8455 2960.2573 2964.6769 2968.6308 2971.1266 2971.6480 2982.5257 2982.8200 2985.3442 2989.3543 2995.0054 3002.8264 3011.7562 3020.2273 3027.9063 3035.9955 3042.9673 3052.5588 3068.3518 3070.0554 3124.9337 3127.2616 3148.7203 3158.6992 3163.9656 3166.7495 3520.3937 5.9982 4.9633 4.3566 4.2451 6.0028 1.7083 5.1698 3.2369 1.7692 3.8227 4.3654 2.2007 1.9485 5.4283 1.9260 2.0950 4.5086 4.0208 2.0120 2.8202 2.1198 5.0660 3.8776 1.1409 5.4227 4.0216 6.0194 4.3137 3.4998 3.4441 3.6978 2.8087 3.3507 4.4046 3.1381 3.0558 4.3887 3.0317 1.6409 5.3083 4.8047 6.7320 1.9341 4.5409 1.0582 1.0664 1.0791 1.1014 1.1445 4.0029 5.4659 1.1915 4.3561 1.2343 1.5080 1.5371 1.2533 1.9013 2.2768 1.3626 2.9769 1.4983 3.4951 5.1037 1.2609 4.4007 1.2211 1.2374 3.4715 2.9347 3.4613 1.1143 3.2991 2.0016 2.8581 2.6811 1.4174 2.0745 2.1619 2.3753 2.8410 1.2846 1.8985 1.1426 1.4938 1.4657 1.3184 2.1899 1.4423 1.3581 1.5270 1.8162 1.3443 1.2422 1.0251 1.2899 1.1257 1.1181 1.1037 1.3863 1.1794 1.1062 1.3566 1.3851 2.5816 1.4258 1.4347 1.5323 1.6943 1.6355 1.6281 4.4236 1.2181 3.5438 1.0750 1.0743 1.0732 1.0705 1.0658 1.0856 1.0868 1.0703 1.0579 1.0898 1.0942 1.0977 1.0962 2.5795 10.1563 6.8936 6.3496 8.6097 6.3866 1.0585 1.0586 1.0589 1.0591 1.0593 1.0594 1.0592 1.0586 1.0583 1.0587 1.0369 1.0961 1.0590 1.0970 1.0983 1.1002 1.1020 1.1032 1.1038 1.1045 1.1048 1.1046 1.1048 1.1007 1.0993 1.0888 1.0891 1.0940 1.0942 1.0948 1.0896 1.0641 0.0002 0.0005 0.0015 0.0021 0.0033 0.0016 0.0061 0.0052 0.0041 0.0113 0.0178 0.0108 0.0115 0.0359 0.0180 0.0215 0.0522 0.0521 0.0273 0.0396 0.0300 0.1100 0.0880 0.0344 0.1718 0.1637 0.2835 0.2378 0.2299 0.2491 0.3339 0.2657 0.3307 0.5026 0.4192 0.4380 0.6854 0.4977 0.3169 1.0627 1.1211 1.5923 0.4850 1.3747 0.3234 0.3273 0.3356 0.3523 0.3854 1.3590 1.9805 0.4377 1.7318 0.5031 0.6300 0.6829 0.5757 0.8834 1.1335 0.7016 1.5393 0.8228 1.9789 2.8973 0.7211 2.5964 0.7235 0.7347 2.1024 1.7918 2.1253 0.6930 2.1323 1.3247 1.9151 1.8212 0.9707 1.4247 1.4890 1.6458 2.1106 0.9700 1.5600 0.9600 1.2667 1.2445 1.1240 1.9294 1.2769 1.2125 1.4063 1.6761 1.2521 1.1823 0.9882 1.2490 1.0921 1.0934 1.0847 1.3698 1.1704 1.0984 1.3624 1.4321 2.6754 1.4970 1.5176 1.6478 1.8321 1.7771 1.7699 4.9871 1.3835 4.1853 1.3494 1.3488 1.3525 1.3499 1.3479 1.3765 1.3863 1.3736 1.3582 1.4077 1.4216 1.4320 1.4328 3.4256 13.8950 10.0570 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