Gaussian 09 GINC-KIMIK2033 CBGUSER 000129500 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:17,21,19,20,13,10,11,16,8,14,9,18,12,3,5,4,15,6,7,2,1/CRV:4.3,13.3,17.3,21.1/rA:49O1OCCCCCCCCCC3CCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s7;s1s6;s11s15;s6;s2s7;s14;s12;s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22518.inp" -scrdir="/scratch/" chk=000129500.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129500 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 15 18 49 4 5 10 22 7 8 23 6 11 24 9 15 17 12 14 18 9 25 26 27 28 13 29 30 16 31 32 13 20 33 34 19 35 36 16 37 38 39 40 41 42 43 21 44 45 21 46 47 48 1.2239 1.4092 0.9723 1.5737 1.5304 1.5382 1.0954 1.5748 1.5541 1.1015 1.5422 1.5247 1.104 1.5246 1.5182 1.5399 1.5358 1.5606 1.5487 1.5408 1.0945 1.0947 1.098 1.0969 1.5285 1.0964 1.0981 1.536 1.0945 1.0953 1.5071 1.3457 1.0949 1.097 1.5234 1.0939 1.0977 1.5195 1.0937 1.0921 1.0969 1.0931 1.0952 1.0947 1.0926 1.5255 1.0965 1.0961 1.4966 1.0871 1.096 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 18 4 4 4 5 5 10 3 3 3 7 7 8 3 3 3 6 6 11 5 5 5 9 9 15 4 4 4 12 12 14 4 4 4 9 9 25 6 6 6 8 8 27 3 3 3 13 13 29 5 5 5 16 16 31 7 7 13 10 10 10 12 12 33 7 7 7 19 19 35 1 1 6 11 11 11 15 15 37 6 6 6 39 39 40 2 2 2 7 7 42 14 14 14 21 21 44 12 12 21 19 19 19 20 20 47 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 49 5 10 22 10 22 22 7 8 23 8 23 23 6 11 24 11 24 24 9 15 17 15 17 17 12 14 18 14 18 18 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 16 31 32 31 32 32 13 20 20 12 33 34 33 34 34 19 35 36 35 36 36 6 16 16 15 37 38 37 38 38 39 40 41 40 41 41 7 42 43 42 43 43 21 44 45 44 45 45 21 46 46 20 47 48 47 48 48 107.3333 108.1405 111.5133 109.3733 111.835 108.9259 107.0058 111.724 111.6176 106.1196 114.6556 106.7565 105.255 111.6097 120.0066 106.5629 104.1784 108.5784 105.3693 107.8126 98.2846 116.0339 116.5992 111.2497 106.5415 105.9229 112.8795 111.6946 110.5174 110.2703 105.6288 113.9002 110.2285 110.0926 108.8037 107.0196 106.4869 111.2005 110.1664 110.7123 109.18 109.6056 105.8256 112.2477 110.0169 109.649 108.7424 109.3234 106.7009 102.7169 112.6414 111.6955 110.9843 111.0986 107.7228 115.9935 123.3351 120.3744 109.3661 110.6875 108.7369 110.5932 111.4395 105.9688 113.2673 111.2452 111.6038 109.469 106.2412 104.5422 124.7359 123.89 111.3589 103.0152 111.0877 111.6129 108.8343 111.0757 110.9318 110.1609 112.9032 112.4351 107.2414 106.3005 107.4483 107.7439 107.7521 108.5444 111.1608 113.6311 107.83 110.0279 110.2066 110.0447 110.2704 109.5 106.736 124.0034 119.7906 116.0884 112.2354 108.8305 110.3648 109.3694 108.8005 107.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 49 49 49 5 5 5 10 10 10 22 22 22 4 4 4 10 10 10 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 11 11 11 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 15 15 15 17 17 17 5 5 9 9 17 17 5 5 5 9 9 9 15 15 15 4 4 14 14 18 18 4 4 4 12 12 12 18 18 18 4 4 4 12 12 12 14 14 14 4 4 4 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 20 20 20 7 7 13 13 7 7 7 35 35 35 36 36 36 1 1 1 6 6 6 14 14 14 44 44 44 45 45 45 12 12 12 46 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 20 20 20 20 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 7 42 43 7 8 23 7 8 23 7 8 23 6 11 24 6 11 24 6 11 24 13 29 30 13 29 30 13 29 30 12 14 18 12 14 18 12 14 18 9 25 26 9 25 26 9 25 26 9 15 17 9 15 17 9 15 17 16 31 32 16 31 32 16 31 32 8 27 28 8 27 28 8 27 28 1 16 1 16 1 16 39 40 41 39 40 41 39 40 41 13 20 13 20 13 20 19 35 36 19 35 36 19 35 36 2 42 43 2 42 43 2 42 43 6 27 28 6 27 28 6 27 28 12 33 34 12 33 34 12 33 34 15 37 38 15 37 38 15 37 38 10 33 34 10 33 34 21 46 21 46 21 44 45 21 44 45 21 44 45 11 37 38 11 37 38 20 47 48 20 47 48 20 47 48 19 47 48 19 47 48 -179.0419 -59.0149 57.5047 177.9871 -52.1522 61.9982 54.6309 -175.5085 -61.358 -63.5231 66.3375 -179.512 61.7583 -176.0333 -56.6228 -175.0805 -52.8721 66.5385 -57.016 65.1923 -175.3971 -53.2286 -174.4603 68.4852 -174.458 64.3102 -52.7442 66.3371 -54.8946 -171.9491 -54.5569 -175.6207 65.5249 177.1822 56.1185 -62.7359 61.0432 -60.0206 -178.875 48.7715 -73.846 168.9702 177.0858 54.4684 -62.7155 -65.9138 171.4688 54.2849 -65.2014 173.3297 60.2926 163.8878 42.4188 -70.6183 51.9678 -69.5011 177.4618 -170.0695 70.4648 -50.9296 -44.2987 -163.7643 74.8412 69.9214 -49.5442 -170.9386 57.9653 -63.2232 -179.9323 167.2433 46.0548 -70.6543 -70.3202 168.4913 51.7822 155.2594 -26.1189 40.511 -140.8673 -84.3478 94.2739 177.6665 -62.4735 59.3024 -58.6067 61.2533 -176.9707 69.465 -170.675 -48.899 58.9961 -114.7529 -178.4254 7.8256 -62.0114 124.2396 78.9159 -44.8934 -161.2347 -39.4996 -163.309 80.3498 -158.7618 77.4288 -38.9124 -177.9636 64.1877 -57.6659 -60.468 -178.3167 59.8297 58.9576 -58.8911 179.2553 -52.0379 69.7266 -174.78 71.357 -166.8785 -51.3851 -173.95 -52.1854 63.308 53.6286 -68.4616 175.5225 175.5892 53.4991 -62.5168 -68.271 169.6389 53.623 26.3384 -90.0378 145.5853 146.951 30.5748 -93.8021 -93.2175 150.4062 26.0293 -59.1969 62.9498 -179.4505 114.7504 -123.1029 -5.5032 3.2977 179.197 -170.1886 5.7107 60.4041 -61.4056 -178.8522 -174.8201 63.3702 -54.0763 -62.4635 175.7268 58.2802 178.9589 -63.0704 59.34 0.3233 118.294 -119.2956 -47.3152 -168.512 74.227 74.4565 -46.7402 -164.0012 -168.386 70.4173 -46.8438 17.0044 137.8911 -105.4289 -159.0333 -38.1466 78.5334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15268 LenP2D= 49267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.78D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00234 0.00284 0.00367 0.00460 0.00472 0.00558 0.00609 0.00638 0.00712 0.01082 0.01295 0.01403 0.01580 0.01702 0.01944 0.02374 0.02675 0.02958 0.03137 0.03226 0.03428 0.03546 0.04003 0.04129 0.04267 0.04343 0.04357 0.04615 0.04686 0.04706 0.04777 0.04924 0.04994 0.05108 0.05151 0.05261 0.05274 0.05354 0.05477 0.05565 0.05604 0.05670 0.05723 0.05973 0.06030 0.06043 0.06139 0.06396 0.06765 0.07272 0.07363 0.07660 0.07869 0.07901 0.07991 0.08164 0.08282 0.08428 0.08543 0.08561 0.08753 0.08965 0.09160 0.09505 0.10652 0.11015 0.11252 0.11545 0.11729 0.12116 0.12994 0.13682 0.14168 0.15040 0.15415 0.15866 0.16009 0.16028 0.16117 0.16616 0.17080 0.18340 0.18773 0.19125 0.19864 0.20999 0.21766 0.22292 0.23049 0.24964 0.25917 0.26452 0.26609 0.26814 0.27303 0.27820 0.28064 0.28263 0.28364 0.28624 0.28925 0.28971 0.29325 0.29558 0.29876 0.30060 0.30456 0.31075 0.32070 0.33262 0.33614 0.33880 0.33912 0.33961 0.34016 0.34028 0.34055 0.34079 0.34084 0.34098 0.34123 0.34176 0.34188 0.34225 0.34229 0.34251 0.34291 0.34306 0.34324 0.34400 0.34471 0.34538 0.34587 0.34736 0.35119 0.37184 0.44186 0.53064 0.54311 0.93616 RFO step: Lambda=-8.75250311D-08. 1 2 0.00100653 0.00000056 0.00000035 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 2.37044 2.78357 1.87054 2.97415 2.91580 2.92339 2.09981 3.00354 2.94741 2.10442 2.94373 2.93379 2.10933 2.91381 2.91237 2.95390 2.91064 2.95147 2.93877 2.93871 2.09361 2.08909 2.09516 2.09063 2.93343 2.09382 2.09765 2.94167 2.08493 2.09058 2.86861 2.57231 2.09549 2.08990 2.91404 2.09019 2.09242 2.92515 2.09262 2.08826 2.08793 2.08421 2.08775 2.09928 2.09526 2.91825 2.09466 2.09218 2.86640 2.07967 2.09413 2.09952 1.90507 1.87854 1.95957 1.90290 1.95144 1.89450 1.87568 1.96508 1.94027 1.84575 1.99735 1.83802 1.86465 1.96970 2.10933 1.85092 1.81799 1.84797 1.84986 1.90453 1.76346 1.98807 2.04408 1.93371 1.82660 1.86520 1.96934 1.90990 1.92631 1.92782 1.86593 1.97968 1.92181 1.91468 1.90377 1.88732 1.85193 1.92351 1.90542 1.93579 1.91024 1.92424 1.86352 1.95229 1.91350 1.90638 1.92307 1.89667 1.86993 1.79027 1.96477 1.93928 1.95716 1.94081 1.87271 2.01581 2.14917 2.11209 1.90327 1.90949 1.92186 1.94027 1.92375 1.86505 1.98505 1.92031 1.87070 1.92970 1.88850 1.86442 2.20729 2.18736 1.88853 1.84604 1.94735 2.00219 1.88112 1.92746 1.85736 1.90489 1.94680 1.96386 1.88693 1.88097 1.87775 1.88620 1.92301 1.91865 1.90153 1.94118 1.89336 1.90942 1.92892 1.91930 1.90952 1.92887 1.86758 2.17709 2.06350 2.04229 1.92655 1.93255 1.91391 1.91494 1.92197 1.85266 -3.03366 -0.95780 1.12797 3.06195 -0.95375 1.06372 0.90704 -3.10867 -1.09120 -1.16944 1.09804 3.11551 1.04691 -3.06973 -0.96867 -3.07640 -0.90986 1.19121 -1.01032 1.15623 -3.02589 -0.91608 -3.05474 1.18436 -3.02962 1.11490 -0.92918 1.17631 -0.96236 -3.00644 -0.90983 -3.03021 1.17789 3.13544 1.01506 -1.06002 1.09309 -1.02729 -3.10238 0.93982 -1.19905 3.05220 -3.09296 1.05135 -0.98058 -1.06594 3.07837 1.04644 -1.07536 3.04366 1.09550 2.88873 0.72456 -1.22359 0.94199 -1.22218 3.11285 -2.94228 1.23394 -0.86705 -0.70605 -2.81302 1.36918 1.23932 -0.86765 -2.96863 0.97377 -1.12482 3.10968 2.96180 0.86321 -1.18548 -1.22868 2.95592 0.90723 2.67694 -0.46919 0.61133 -2.53480 -1.53728 1.59978 3.06132 -1.13801 0.97420 -1.06675 1.01710 3.12931 1.15165 -3.04769 -0.93547 1.01719 -2.00668 -3.11862 0.14069 -1.05893 2.20038 1.39623 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0.00045 -0.00008 -0.00010 0.00008 -0.00006 0.00000 0.00011 -0.00004 0.00001 -0.00006 -0.00003 -0.00005 -0.00005 -0.00011 0.00002 0.00012 0.00008 0.00024 -0.00002 -0.00017 -0.00009 -0.00002 0.00005 -0.00006 -0.00005 0.00001 0.00006 0.00009 -0.00005 -0.00012 -0.00011 0.00024 -0.00006 0.00011 -0.00016 -0.00010 0.00010 0.00011 -0.00009 0.00007 -0.00021 0.00021 0.00009 -0.00009 -0.00003 0.00001 0.00002 0.00007 -0.00008 0.00024 -0.00016 0.00016 -0.00025 0.00000 -0.00003 0.00001 -0.00006 0.00003 0.00005 -0.00002 0.00005 -0.00009 -0.00011 0.00009 0.00008 -0.00006 -0.00009 0.00023 -0.00005 0.00000 -0.00004 0.00012 -0.00002 -0.00009 0.00010 -0.00005 0.00004 -0.00007 0.00001 -0.00004 0.00221 0.00209 0.00216 0.00032 0.00033 0.00045 0.00040 0.00041 0.00053 0.00024 0.00026 0.00037 -0.00019 -0.00024 -0.00023 -0.00035 -0.00039 -0.00038 -0.00030 -0.00034 -0.00033 0.00024 0.00020 0.00025 0.00032 0.00029 0.00034 0.00042 0.00038 0.00043 -0.00097 -0.00092 -0.00108 -0.00115 -0.00111 -0.00126 -0.00121 -0.00117 -0.00132 -0.00035 -0.00044 -0.00044 -0.00044 -0.00053 -0.00053 -0.00036 -0.00045 -0.00046 -0.00020 -0.00022 -0.00028 -0.00024 -0.00026 -0.00031 -0.00019 -0.00021 -0.00027 -0.00005 -0.00005 0.00004 -0.00012 -0.00013 -0.00004 -0.00009 -0.00010 -0.00001 0.00023 0.00027 0.00027 0.00032 0.00036 0.00036 0.00022 0.00027 0.00026 0.00057 0.00055 0.00051 0.00049 0.00065 0.00063 -0.00073 -0.00081 -0.00077 -0.00074 -0.00083 -0.00079 -0.00083 -0.00092 -0.00087 0.00086 0.00071 0.00118 0.00102 0.00108 0.00093 -0.00116 -0.00143 -0.00124 -0.00104 -0.00130 -0.00112 -0.00104 -0.00130 -0.00112 -0.00028 -0.00026 -0.00034 -0.00062 -0.00060 -0.00068 -0.00074 -0.00072 -0.00080 0.00015 0.00006 0.00024 0.00030 0.00021 0.00039 0.00023 0.00015 0.00032 -0.00043 -0.00034 -0.00044 -0.00035 -0.00026 -0.00036 -0.00036 -0.00027 -0.00037 0.00049 0.00068 0.00089 0.00042 0.00061 0.00083 0.00047 0.00066 0.00087 -0.00011 -0.00007 0.00007 0.00002 0.00006 0.00019 -0.00027 -0.00004 -0.00041 -0.00018 0.00029 0.00044 0.00040 0.00048 0.00064 0.00059 0.00054 0.00069 0.00065 -0.00067 -0.00081 -0.00111 -0.00065 -0.00079 -0.00109 0.00052 0.00057 0.00062 0.00034 0.00039 0.00045 0.00027 0.00032 0.00037 -0.00052 -0.00056 -0.00065 -0.00075 -0.00079 -0.00087 2.37043 2.78361 1.87051 2.97409 2.91586 2.92344 2.09974 3.00368 2.94726 2.10441 2.94377 2.93376 2.10932 2.91385 2.91231 2.95392 2.91054 2.95146 2.93874 2.93869 2.09361 2.08906 2.09515 2.09058 2.93344 2.09379 2.09765 2.94148 2.08492 2.09056 2.86852 2.57233 2.09545 2.08989 2.91399 2.09017 2.09244 2.92498 2.09271 2.08825 2.08791 2.08421 2.08773 2.09926 2.09520 2.91826 2.09464 2.09213 2.86639 2.07967 2.09413 2.09951 1.90512 1.87854 1.95944 1.90304 1.95144 1.89436 1.87579 1.96484 1.94057 1.84562 1.99732 1.83808 1.86468 1.96961 2.10942 1.85094 1.81796 1.84802 1.84981 1.90455 1.76353 1.98812 2.04406 1.93362 1.82659 1.86493 1.96979 1.90982 1.92621 1.92790 1.86587 1.97968 1.92192 1.91464 1.90377 1.88726 1.85190 1.92345 1.90536 1.93569 1.91026 1.92436 1.86360 1.95253 1.91349 1.90621 1.92298 1.89665 1.86998 1.79021 1.96472 1.93929 1.95722 1.94091 1.87266 2.01569 2.14906 2.11233 1.90320 1.90961 1.92170 1.94017 1.92385 1.86515 1.98496 1.92039 1.87050 1.92990 1.88859 1.86433 2.20725 2.18737 1.88855 1.84611 1.94727 2.00243 1.88096 1.92762 1.85711 1.90490 1.94676 1.96386 1.88688 1.88100 1.87780 1.88618 1.92306 1.91857 1.90142 1.94128 1.89343 1.90936 1.92883 1.91953 1.90947 1.92887 1.86754 2.17720 2.06349 2.04219 1.92666 1.93250 1.91395 1.91487 1.92198 1.85261 -3.03145 -0.95571 1.13013 3.06227 -0.95342 1.06417 0.90743 -3.10826 -1.09067 -1.16920 1.09829 3.11588 1.04672 -3.06996 -0.96889 -3.07675 -0.91025 1.19082 -1.01062 1.15589 -3.02622 -0.91584 -3.05454 1.18461 -3.02929 1.11519 -0.92884 1.17673 -0.96197 -3.00601 -0.91080 -3.03114 1.17681 3.13429 1.01395 -1.06128 1.09187 -1.02847 -3.10370 0.93948 -1.19949 3.05176 -3.09340 1.05082 -0.98112 -1.06630 3.07792 1.04598 -1.07556 3.04344 1.09523 2.88850 0.72431 -1.22390 0.94180 -1.22239 3.11258 -2.94232 1.23388 -0.86701 -0.70618 -2.81315 1.36914 1.23923 -0.86775 -2.96864 0.97400 -1.12454 3.10995 2.96212 0.86358 -1.18512 -1.22845 2.95618 0.90749 2.67751 -0.46864 0.61184 -2.53431 -1.53663 1.60041 3.06060 -1.13883 0.97344 -1.06750 1.01627 3.12853 1.15082 -3.04860 -0.93634 1.01805 -2.00597 -3.11744 0.14171 -1.05785 2.20131 1.39507 -0.78086 -2.80168 -0.69021 -2.86614 1.39623 -2.78752 1.31973 -0.70109 -2.97228 1.22148 -0.86478 -0.92386 -3.01329 1.18364 1.17236 -0.91706 -3.00332 -0.94395 1.15164 -3.08656 1.20502 -2.98257 -0.93758 -3.07157 -0.97598 1.06901 0.95598 -1.16943 3.06883 3.08926 0.96385 -1.08108 -1.15004 3.00774 0.96281 0.40228 -1.63833 2.53138 2.51442 0.47381 -1.63968 -1.67189 2.57069 0.45720 -1.05360 1.05318 3.11805 1.97311 -2.20329 -0.13842 0.01755 3.13181 -3.00017 0.11409 1.08226 -1.02120 -3.07930 -3.03011 1.14961 -0.90849 -0.99387 -3.09733 1.12775 -3.10161 -1.01676 1.00517 0.04447 2.12933 -2.13193 -0.86452 -2.98849 1.25609 1.25071 -0.87326 -2.91187 -2.98050 1.17871 -0.85989 0.35577 2.49014 -1.76007 -2.75879 -0.62442 1.40855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.005382 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.268337e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 15 18 49 4 5 10 22 7 8 23 6 11 24 9 15 17 12 14 18 9 25 26 27 28 13 29 30 16 31 32 13 20 33 34 19 35 36 16 37 38 39 40 41 42 43 21 44 45 21 46 47 48 1.2544 1.473 0.9898 1.5739 1.543 1.547 1.1112 1.5894 1.5597 1.1136 1.5578 1.5525 1.1162 1.5419 1.5412 1.5631 1.5402 1.5618 1.5551 1.5551 1.1079 1.1055 1.1087 1.1063 1.5523 1.108 1.11 1.5567 1.1033 1.1063 1.518 1.3612 1.1089 1.1059 1.542 1.1061 1.1073 1.5479 1.1074 1.1051 1.1049 1.1029 1.1048 1.1109 1.1088 1.5443 1.1084 1.1071 1.5168 1.1005 1.1082 1.111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A104 A105 A106 18 4 4 4 5 5 10 3 3 3 7 7 8 3 3 3 6 6 11 5 5 5 9 9 15 4 4 4 12 12 14 4 4 4 9 9 25 6 6 6 8 8 27 3 3 3 13 13 29 5 5 5 16 16 31 7 7 13 10 10 10 12 12 33 7 7 7 19 19 35 1 1 6 11 11 11 15 15 37 6 6 6 39 39 40 2 2 2 7 7 42 14 14 14 21 21 44 12 12 21 19 19 19 20 20 47 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 49 5 10 22 10 22 22 7 8 23 8 23 23 6 11 24 11 24 24 9 15 17 15 17 17 12 14 18 14 18 18 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 16 31 32 31 32 32 13 20 20 12 33 34 33 34 34 19 35 36 35 36 36 6 16 16 15 37 38 37 38 38 39 40 41 40 41 41 7 42 43 42 43 43 21 44 45 44 45 45 21 46 46 20 47 48 47 48 48 109.1523 107.6321 112.2753 109.0279 111.8095 108.5466 107.4684 112.5909 111.1692 105.7537 114.4399 105.311 106.8365 112.8555 120.8558 106.0501 104.163 105.8808 105.9891 109.1217 101.0387 113.9082 117.1172 110.7936 104.6562 106.8684 112.8349 109.4291 110.3695 110.4561 106.9098 113.427 110.1117 109.7031 109.0777 108.1353 106.1078 110.2087 109.1723 110.9129 109.4488 110.2509 106.7718 111.858 109.6357 109.2274 110.1838 108.6714 107.1394 102.575 112.5729 111.1125 112.1373 111.2005 107.2982 115.4974 123.1384 121.0138 109.0492 109.4058 110.1144 111.169 110.2228 106.8592 113.7348 110.0259 107.1834 110.5634 108.2031 106.8236 126.4681 125.3264 108.2049 105.7704 111.5751 114.7172 107.7801 110.4353 106.4187 109.1423 111.5431 112.5207 108.1132 107.7717 107.5871 108.0714 110.1806 109.9308 108.9496 111.2216 108.4814 109.4019 110.5189 109.9677 109.4073 110.516 107.0043 124.7379 118.23 117.0144 110.3834 110.7271 109.6588 109.7179 110.1208 106.1494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 49 49 49 5 5 5 10 10 10 22 22 22 4 4 4 10 10 10 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 11 11 11 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 15 15 15 17 17 17 5 5 9 9 17 17 5 5 5 9 9 9 15 15 15 4 4 14 14 18 18 4 4 4 12 12 12 18 18 18 4 4 4 12 12 12 14 14 14 4 4 4 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 20 20 20 7 7 13 13 7 7 7 35 35 35 36 36 36 1 1 1 6 6 6 14 14 14 44 44 44 45 45 45 12 12 12 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 20 20 20 20 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 21 21 21 21 21 7 42 43 7 8 23 7 8 23 7 8 23 6 11 24 6 11 24 6 11 24 13 29 30 13 29 30 13 29 30 12 14 18 12 14 18 12 14 18 9 25 26 9 25 26 9 25 26 9 15 17 9 15 17 9 15 17 16 31 32 16 31 32 16 31 32 8 27 28 8 27 28 8 27 28 1 16 1 16 1 16 39 40 41 39 40 41 39 40 41 13 20 13 20 13 20 19 35 36 19 35 36 19 35 36 2 42 43 2 42 43 2 42 43 6 27 28 6 27 28 6 27 28 12 33 34 12 33 34 12 33 34 15 37 38 15 37 38 15 37 38 10 33 34 10 33 34 21 46 21 46 21 44 45 21 44 45 21 44 45 11 37 38 11 37 38 20 47 48 20 47 48 20 47 48 19 47 48 19 47 -173.8157 -54.8781 64.6282 175.4371 -54.6458 60.9468 51.9693 -178.1136 -62.521 -67.0042 62.9129 178.5055 59.9835 -175.8825 -55.5005 -176.2649 -52.131 68.2511 -57.8869 66.2471 -173.3709 -52.4875 -175.0239 67.8587 -173.5843 63.8793 -53.238 67.3974 -55.139 -172.2563 -52.1296 -173.6185 67.488 179.6476 58.1588 -60.7347 62.6292 -58.8597 -177.7532 53.8478 -68.7005 174.8781 -177.2136 60.2381 -56.1834 -61.0738 176.3779 59.9564 -61.6135 174.3887 62.7677 165.5122 41.5144 -70.1066 53.9719 -70.0259 178.3531 -168.5802 70.6994 -49.6782 -40.4539 -161.1743 78.4481 71.008 -49.7125 -170.0901 55.7931 -64.4472 178.1714 169.6987 49.4584 -67.923 -70.398 169.3616 51.9803 153.3774 -26.8824 35.0264 -145.2333 -88.0796 91.6607 175.4008 -65.2034 55.8178 -61.1205 58.2753 179.2965 65.9847 -174.6195 -53.5983 58.2808 -114.9744 -178.6837 8.061 -60.6724 126.0723 79.9981 -44.6581 -160.4533 -39.4868 -164.143 80.0618 -159.654 75.6898 -40.1053 -170.2835 70.0002 -49.5289 -52.8979 -172.6143 67.8567 67.2138 -52.5025 -172.0316 -54.0931 65.9805 -176.8605 69.0256 -170.9008 -53.7418 -176.0014 -55.9278 61.2312 54.7983 -66.9837 175.8564 177.0216 55.2397 -61.9202 -65.8719 172.3461 55.1862 23.0213 -93.9079 144.9859 144.0414 27.1123 -93.9939 -95.819 147.2519 26.1457 -60.3608 60.3467 178.6472 113.05 -126.2424 -7.9419 1.021 179.4417 -171.8739 6.5468 61.9924 -58.5359 -176.4538 -173.6405 65.8312 -52.0867 -56.9755 -177.5039 64.5782 -177.6705 -58.2093 57.6558 2.5856 122.0468 -122.0882 -49.5628 -171.2606 71.9328 71.6411 -50.0567 -166.8633 -170.7852 67.5171 -49.2896 20.4137 142.7065 -100.8076 -158.0245 -35.7316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 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7.777577 5.173526 3.717256 5.415927 0.000000 7.006006 2.124281 2.736521 2.734952 4.128562 4.521544 2.212706 3.326262 4.552596 3.284964 5.111651 2.872342 2.837938 3.488869 5.997968 6.308536 4.278486 1.108763 4.766406 4.156570 5.028521 2.117945 3.764465 4.807884 2.856112 3.956977 5.283894 5.191378 3.799891 4.228153 5.573292 4.873372 2.255510 3.851664 3.828126 3.616776 7.059972 6.953966 5.075553 3.330948 4.703806 1.801204 0.000000 7.326855 4.875873 4.353354 3.058870 5.043850 5.592369 2.849920 3.796059 4.692995 4.545393 6.450506 3.109912 4.406752 2.191989 6.666593 7.180687 6.643342 4.320104 1.108448 2.852413 2.179677 5.158930 2.359889 4.522825 4.643847 3.394897 4.313862 5.473725 5.644419 4.196052 6.556606 7.091809 5.195454 4.926584 2.578365 3.090018 7.242410 8.251894 7.250972 6.336861 7.420108 4.606743 5.051237 0.000000 8.728099 4.828774 5.707021 4.278418 6.572485 6.947199 3.548666 4.746517 5.872868 5.939613 8.035344 3.952283 5.445859 2.183956 8.137919 8.785879 7.801697 4.667778 1.107134 3.473042 2.192926 6.310584 3.895198 6.181657 5.364822 4.066487 5.624567 6.458827 7.043076 5.757217 8.211169 8.572015 6.047719 5.936460 2.482073 2.526715 8.926362 9.830516 8.310195 7.330580 8.658336 4.779850 5.639570 1.781060 0.000000 9.240424 4.333427 4.712438 4.414189 5.899418 7.091435 3.538839 5.880847 6.921185 3.746764 6.791463 2.116882 2.687501 3.951033 8.200911 8.079411 7.817424 4.520313 3.494974 1.100515 2.242397 5.281040 4.194455 5.693013 6.353543 6.054468 6.852866 7.916335 4.514117 3.556671 6.483909 7.130445 3.489654 2.312860 5.014181 4.126815 8.217141 9.013167 8.758621 7.326505 8.188705 5.475721 4.861828 3.736545 4.380512 0.000000 9.475736 5.230490 5.739660 4.814581 6.695263 7.592115 4.021757 5.932091 6.949998 5.278435 7.882369 3.362384 4.587267 3.487967 8.667083 8.872764 8.550674 5.307419 2.196390 2.159408 1.108166 6.479687 4.257427 6.211128 6.613498 5.670439 6.628611 7.816226 6.269621 4.858434 7.711483 8.440552 5.422171 4.589433 4.351269 3.761113 8.876906 9.924052 9.309292 8.130386 9.170701 5.914954 6.022626 2.467365 2.594357 2.470604 0.000000 9.972031 4.005841 5.875511 4.859622 7.093312 7.849077 3.592248 5.857952 7.157367 5.559930 8.355678 3.151354 4.518674 2.858775 9.130642 9.448963 8.530491 4.469244 2.184842 2.166698 1.111020 6.350965 4.683180 6.860784 6.277192 5.551097 7.083904 7.925585 6.543404 5.490333 8.332258 8.725513 5.040420 4.660026 3.816956 2.596588 9.649139 10.445564 9.255611 7.905796 9.185836 5.029545 5.327804 3.089579 2.464253 2.734150 1.774061 0.000000 9.238405 0.989845 5.017455 4.577277 6.466910 6.793300 3.317812 5.052360 6.512265 5.268881 7.511687 3.790071 4.221269 3.774634 8.312908 8.713353 6.505779 2.026387 5.071454 4.573670 5.096348 4.533399 5.437311 7.008358 4.528064 5.240590 7.178455 7.004646 5.840168 6.087302 7.897129 7.268208 3.573360 4.922680 4.223622 3.160591 9.431954 9.370603 7.137898 5.470348 6.993585 2.365673 2.420597 5.803545 5.662473 5.246499 6.185856 4.868708 0.000000 0.6157165 0.1903943 0.1817804 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15221 LenP2D= 49019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.38D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -889.538740328864 -889.718853143983 -0.180112815119 -889.963072329995 -0.244219186012 -889.356797436499 0.606274893496 -889.963879767904 -0.607082331405 -890.032673500758 -0.068793732854 -890.032901945926 -0.000228445168 -890.033023844129 -0.000121898204 -890.033030470504 -0.000006626375 -890.032775654985 0.000254815519 -890.032776636488 -0.000000981503 -890.032776342003 0.000000294485 -890.032776749016 -0.000000407013 -890.032776763572 -0.000000014556 -890.032776764185 -0.000000000613 -890.032776764225 -0.000000000040 -890.032776764235 -0.000000000010 -890.032776764 17 8.865927428740e+02 -5.785447970131e+03 2.151963971669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.70290275e-01 -5.50464325e-01 8.24871825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033899761 0.034701611 -0.015402171 -0.038688983 -0.006453767 0.002953363 -0.005787144 -0.000552631 -0.008703136 0.005343924 0.002403735 0.006609442 -0.013246590 -0.002986620 0.012664464 -0.005639324 -0.005566202 -0.009929229 -0.003456563 0.003852147 -0.001127314 0.000400841 -0.003949420 0.001169597 0.001502903 0.006445862 -0.000888301 0.004961611 0.001172640 0.003427397 -0.001321518 -0.013737378 -0.002201461 0.003057306 -0.000892326 0.007096314 -0.004718877 -0.000039510 -0.000687085 -0.000131764 0.002031592 -0.002489600 -0.005547087 -0.006912258 0.008218450 -0.010068738 -0.003904348 0.009722240 0.002049066 -0.001557440 0.004229831 0.021740789 0.001047757 -0.010157428 0.001388998 0.001264530 -0.001596684 -0.001331322 0.002481254 -0.007039964 -0.002449873 -0.000169181 -0.003608642 0.000870901 0.001858033 0.009230130 -0.002408997 -0.003609312 -0.006671431 -0.000488467 0.004662347 -0.006604005 -0.000967160 0.002399278 0.008132844 -0.005337288 0.004607085 -0.002498919 0.000981685 -0.002245287 -0.006811287 0.002816757 0.005886969 0.001688203 0.005994593 -0.005015450 0.002736154 -0.000556908 -0.000264694 -0.007472461 -0.003053265 -0.006059971 -0.000555520 -0.000100556 -0.001733980 0.006626774 0.002462396 0.000016239 0.009636814 -0.005490556 -0.003489266 -0.002425042 0.007852705 0.005546070 0.001030954 -0.001659720 -0.005184836 0.008240075 0.005266452 -0.002312637 -0.005946202 0.010146749 -0.000723977 -0.002243989 0.002733792 0.005131585 -0.001813080 -0.006395529 -0.000041745 0.002116863 0.002515923 -0.005972320 0.003112293 0.011167220 0.010263072 -0.003324282 0.012060511 -0.008616852 0.000139696 0.005259472 -0.002503282 -0.005579420 -0.002918192 0.006263328 -0.002637787 -0.001542288 -0.008796861 -0.000000181 -0.004333327 -0.003634017 -0.006910651 -0.009003208 0.003493311 0.001473189 -0.007831110 0.001397121 0.015070181 0.038688983 0.007705238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.049669289103 -890.049691091603 -0.000021802500 -890.049691008491 0.000000083112 -890.049691352913 -0.000000344422 -890.049691428749 -0.000000075835 -890.049691437811 -0.000000009062 -890.049691437921 -0.000000000110 -890.049691438005 -0.000000000085 -890.049691438020 -0.000000000015 -890.049691438 9 8.853602233949e+02 -5.746515208039e+03 2.133230609974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757457 -18.753675 -9.981634 -9.940750 -9.914398 -9.910303 -9.904688 -9.903695 -9.902571 -9.901325 -9.900491 -9.894487 -9.893528 -9.893230 -9.890014 -9.889280 -9.886527 -9.884853 -9.883733 -9.879522 -9.878421 -0.948499 -0.923426 -0.790932 -0.765488 -0.722876 -0.714984 -0.691072 -0.676954 -0.657558 -0.634031 -0.617448 -0.602621 -0.594021 -0.562090 -0.544128 -0.540521 -0.510068 -0.499935 -0.493462 -0.460181 -0.456114 -0.434477 -0.428254 -0.419273 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0.00600 0.01292 0.00926 -0.02612 -0.00701 -0.00538 -0.00947 -0.01447 -0.01986 -0.00039 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13254 0.85914 0.97873 0.85387 1.16274 1.21530 0.99091 0.31512 0.33708 0.33544 1.13237 0.85946 0.94469 0.92301 1.05425 1.32960 1.04816 0.35931 0.51433 0.28413 1.17431 0.81392 0.71706 0.60552 0.86111 0.86225 0.89387 0.03628 0.03936 0.10661 1.17437 0.81393 0.71586 0.63129 0.84424 0.85326 0.89684 -0.01180 0.05382 0.16242 1.17434 0.81393 0.71647 0.62517 0.87184 0.84839 0.89372 0.03769 0.02056 0.15194 1.17433 0.81385 0.72027 0.54128 0.86162 0.88085 0.84804 -0.06856 -0.01449 -0.07028 1.17435 0.81374 0.71571 0.62717 0.86005 0.87180 0.84697 0.00383 -0.07310 -0.09483 1.17427 0.81411 0.71783 0.66239 0.86502 0.88661 0.90774 0.11947 0.17003 0.20831 1.17429 0.81412 0.71989 0.67009 0.86047 0.89205 0.90649 0.10871 0.16278 0.21280 1.17430 0.81414 0.72139 0.65209 0.86536 0.88170 0.90865 0.07633 0.16139 0.22340 1.17427 0.81418 0.71920 0.65690 0.84679 0.90079 0.91485 0.08883 0.18858 0.23543 1.17442 0.81388 0.74990 0.39226 0.85869 0.87168 0.83170 -0.03004 -0.23484 0.03483 1.17424 0.81412 0.71781 0.71358 0.86891 0.89585 0.91400 0.15449 0.15831 0.23440 1.17426 0.81412 0.71780 0.68044 0.91155 0.87991 0.87571 0.16822 0.18883 0.10214 1.17474 0.81366 0.79401 0.39408 0.86006 0.89167 0.66742 0.10698 0.07471 0.18039 1.17427 0.81415 0.72286 0.64835 0.89946 0.85703 0.91847 0.14958 0.10173 0.22555 1.17423 0.81423 0.72109 0.72974 0.92782 0.92668 0.85370 0.24945 0.25376 0.14574 1.17441 0.81407 0.73705 0.68514 0.73445 0.94502 0.89783 0.08218 0.25734 0.16251 1.17429 0.81423 0.72215 0.63456 0.89368 0.88450 0.87806 0.17747 0.13609 0.13140 1.17441 0.81403 0.74361 0.58715 0.84746 0.90418 0.84038 0.16571 0.16216 0.21059 1.17427 0.81424 0.72450 0.63820 0.89624 0.86908 0.90558 0.16602 0.05723 0.18419 0.51829 0.27040 0.51462 0.26980 0.51493 0.26400 0.51751 0.27247 0.51622 0.26928 0.51296 0.27181 0.51294 0.26344 0.51657 0.27136 0.51342 0.27279 0.51569 0.24921 0.51508 0.26890 0.51393 0.26689 0.51470 0.27155 0.51763 0.28833 0.51030 0.25059 0.50592 0.24632 0.50747 0.24650 0.50952 0.24930 0.51286 0.25768 0.51249 0.25879 0.51767 0.27782 0.51948 0.27701 0.51509 0.28008 0.51494 0.28525 0.51699 0.27437 0.51397 0.28184 0.50987 0.27429 0.49110 0.16795 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.180859 -0.449301 -0.110288 -0.134228 -0.154036 0.313083 0.254293 -0.525790 -0.521685 -0.478740 -0.539819 0.537521 -0.645720 -0.512990 0.042277 -0.511435 -0.796435 -0.490013 -0.446425 -0.449685 -0.429546 0.211308 0.215584 0.221072 0.210019 0.214504 0.215234 0.223620 0.212066 0.213795 0.235096 0.216017 0.219175 0.213752 0.194039 0.239109 0.247758 0.246039 0.241188 0.229459 0.228719 0.204509 0.203512 0.204825 0.199809 0.208638 0.204194 0.215834 0.340946 0.00000 -4.83238427e-01 -4.80614800e-01 8.35525268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2283 -1.2216 2.1237 2.7406 -151.8538 -126.6602 -119.0899 -13.5050 5.9348 5.0101 -19.3191 5.8744 13.4447 -13.5050 5.9348 5.0101 -75.6065 -4.8992 29.2573 -8.5338 -49.8750 26.8235 -21.2467 5.2266 1.9837 4.4350 -6831.4561 -1478.9789 -950.4186 -299.5801 190.6615 22.6016 16.5904 -154.6670 41.4459 -1299.7144 -1141.8894 -424.3619 93.4792 2.9220 -37.1193 0 -890.0496914 6.093E-9 2.399E-5 -14.3633116,4.3674911,9.9958205,-10.0406033,4.4124075,3.7248721 C01 [X(C19H28O2)] -0.4832384 -0.4806148 0.8355253 @ -0.000026310 -0.000005577 0.000034359 -0.000045852 -0.000037706 0.000039120 -0.000048174 -0.000003095 0.000025380 0.000055380 -0.000005701 -0.000009087 0.000039882 0.000013865 -0.000037828 0.000011805 -0.000005082 -0.000042213 -0.000011306 -0.000010443 0.000035799 -0.000036157 -0.000020307 0.000004575 -0.000026799 0.000036402 0.000022250 -0.000015870 0.000006382 -0.000024971 0.000074331 0.000041348 -0.000020652 0.000052764 -0.000034140 -0.000014306 -0.000004486 -0.000006580 0.000019266 -0.000022869 -0.000028514 -0.000025735 0.000008427 -0.000000195 -0.000003168 -0.000051454 0.000067241 0.000069305 0.000011910 0.000005125 0.000046423 0.000094871 -0.000002357 -0.000032197 -0.000022322 0.000031491 0.000015394 -0.000003296 0.000019925 -0.000022685 -0.000007810 -0.000010141 0.000002861 0.000007001 -0.000013145 -0.000032651 0.000008993 0.000001970 0.000015719 0.000002061 -0.000002144 0.000012096 -0.000008777 0.000000736 0.000008670 0.000007961 -0.000006345 0.000018458 -0.000006729 0.000016341 0.000015788 -0.000002037 -0.000012707 0.000014447 -0.000001557 0.000007871 -0.000016075 0.000009768 0.000009972 -0.000004153 0.000000452 0.000013386 -0.000005961 -0.000002667 -0.000001903 -0.000025779 -0.000001242 -0.000002820 -0.000028924 0.000029836 -0.000007487 -0.000019953 -0.000029855 -0.000003747 0.000036979 -0.000003262 -0.000002267 0.000015897 0.000006873 0.000028994 -0.000024197 0.000007563 0.000013298 -0.000029320 -0.000015956 -0.000003924 0.000007042 -0.000000212 0.000003813 0.000002694 -0.000006608 0.000009663 -0.000007401 -0.000016904 -0.000034074 0.000000070 -0.000020808 -0.000019186 -0.000002046 -0.000009362 0.000010121 0.000012595 0.000002932 -0.000026385 -0.000002599 0.000005236 0.000004616 -0.000017617 0.000012118 0.000006807 0.000003049 0.000007062 -0.000016059 -0.000006419 -0.000008544 -0.000027334 -0.000022296 260.20209999999986 AuxInfo=1/0/N:17,21,19,20,13,10,11,16,8,14,9,18,12,3,5,4,15,6,7,2,1/CRV:4.3,13.3,17.3,21.1/rA:49O1OCCCCCCCCCC3CCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s7;s1s6;s11s15;s6;s2s7;s14;s12;s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000129500 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:17,21,19,20,13,10,11,16,8,14,9,18,12,3,5,4,15,6,7,2,1/CRV:4.3,13.3,17.3,21.1/rA:49O1OCCCCCCCCCC3CCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s7;s1s6;s11s15;s6;s2s7;s14;s12;s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23327.inp" -scrdir="/scratch/" chk=000129500-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 000129500 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000044 0.018259 0.005450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.861164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1837.8746660871 266 616 266 79 79 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:17,21,19,20,13,10,11,16,8,14,9,18,12,3,5,4,15,6,7,2,1/CRV:4.3,13.3,17.3,21.1/rA:49O1OCCCCCCCCCC3CCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s7;s1s6;s11s15;s6;s2s7;s14;s12;s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.791847 0.000000 4.961604 4.398630 0.000000 5.299476 3.847179 1.573850 0.000000 3.577018 5.882793 1.542974 2.515736 0.000000 2.499349 6.335084 2.583506 3.007561 1.557754 0.000000 6.862617 2.451394 2.631557 1.589403 3.955982 4.513083 0.000000 4.604834 4.518537 2.585073 1.559702 2.930176 2.540175 2.647675 0.000000 3.093739 6.003467 3.043276 2.603778 2.525423 1.541924 4.036691 1.555098 0.000000 6.132851 4.564147 1.546993 2.591525 2.558823 3.956187 3.048233 3.967889 4.480560 0.000000 3.691276 7.000070 2.692240 3.992894 1.552492 2.453631 5.303328 4.418883 3.821221 3.159136 0.000000 7.632430 2.847763 2.937514 2.513821 4.323171 5.306912 1.540246 3.945372 5.114576 2.500432 5.422527 0.000000 7.483180 3.471802 2.567288 3.007983 3.938254 5.150287 2.586438 4.476546 5.403306 1.552307 4.661780 1.518004 0.000000 7.600909 2.942100 4.022619 2.625320 5.133274 5.468625 1.561850 3.162583 4.587010 4.471194 6.593877 2.546843 3.940236 0.000000 1.254381 7.845307 3.821463 4.388620 2.391888 1.541162 5.946286 3.960806 2.630409 4.937868 2.475693 6.595385 6.319173 6.861634 0.000000 2.492996 8.217782 3.899405 4.892346 2.426060 2.502368 6.376250 4.917247 3.847222 4.595941 1.556668 6.690184 6.107648 7.492904 1.547922 0.000000 3.224393 6.266832 3.160911 3.750415 2.616037 1.563135 4.976851 3.126092 2.555817 4.552146 3.074855 5.868676 5.561297 6.035532 2.457160 3.230436 0.000000 7.328590 1.473004 3.159361 2.566909 4.555979 4.883054 1.555129 3.115223 4.562047 3.715601 5.751972 2.542644 3.088197 2.504148 6.405427 6.868287 4.847761 0.000000 8.083254 4.159460 4.694839 3.355060 5.637540 6.161236 2.599247 4.091395 5.253550 4.842144 7.060988 2.884870 4.358733 1.542044 7.379908 7.911355 7.016531 3.884271 0.000000 8.591830 3.604484 4.134191 3.551729 5.371215 6.401760 2.552940 4.933776 6.071445 3.505063 6.456136 1.361206 2.507296 2.852336 7.605393 7.673878 7.117451 3.657156 2.513416 0.000000 9.058836 4.143210 5.087307 4.089742 6.195009 7.013369 3.067916 5.186582 6.361694 4.761283 7.449493 2.550825 3.937408 2.518889 8.217563 8.497124 7.828090 4.255796 1.544271 1.516830 0.000000 5.243088 4.106619 1.111172 2.202734 2.169368 2.796398 2.922002 2.841540 3.399857 2.158678 3.000889 3.374523 2.840671 4.384208 4.110584 4.220225 2.771080 2.858971 5.328223 4.699272 5.705384 0.000000 5.318955 4.608922 2.160750 1.113611 2.696788 3.344928 2.168198 2.163090 2.820199 2.801161 4.153164 2.702093 3.336979 2.797245 4.480305 4.928538 4.433364 3.495162 2.983341 3.384993 3.748442 3.084460 0.000000 3.656353 6.310809 2.139868 2.645527 1.116209 2.150374 4.113296 3.162501 2.654032 2.821136 2.147283 4.368325 4.189213 5.081853 2.643749 2.689547 3.534865 5.038962 5.288773 5.190321 5.869005 3.060647 2.344067 0.000000 4.977351 4.192295 2.902093 2.201913 3.407762 2.847325 2.903869 1.107888 2.184489 4.327832 4.738149 4.286894 4.691568 3.521758 4.332522 5.290959 2.832632 2.772911 4.733782 5.407213 5.749683 2.715668 3.090915 3.927025 0.000000 5.234494 4.683953 3.540313 2.194868 3.910148 3.484880 2.865114 1.105498 2.170409 4.775093 5.430833 4.257016 5.094092 2.784641 4.773590 5.834225 4.114347 3.449591 3.632086 5.025549 4.948056 3.863016 2.488649 3.929881 1.768943 0.000000 3.128091 6.558993 3.462003 2.897736 2.787796 2.174771 4.350334 2.189916 1.108710 4.688553 4.060128 5.276407 5.668781 4.721354 2.813404 3.945856 3.506627 5.183422 5.062749 6.039815 6.198748 4.091308 2.666108 2.447058 3.094906 2.472142 0.000000 3.045141 6.602062 4.042531 3.554694 3.501854 2.195280 4.840927 2.198464 1.106313 5.529387 4.631716 6.057377 6.396645 5.220552 2.974889 4.410738 2.748065 5.171313 5.973731 7.016386 7.198477 4.216562 3.832754 3.690212 2.485714 2.517842 1.777934 0.000000 6.283779 5.254305 2.184685 3.545162 2.835096 4.254046 4.046152 4.764839 5.091752 1.108003 2.862657 3.467843 2.196409 5.525263 5.039007 4.404390 4.655382 4.457188 5.943286 4.443844 5.785357 2.454274 3.819281 3.275321 4.999140 5.675426 5.368901 6.096849 0.000000 6.145515 5.285805 2.180911 2.892183 2.744566 4.230017 3.467736 4.296860 4.645327 1.110030 3.329298 2.775986 2.178325 4.659907 5.012791 4.606201 5.134717 4.471014 4.682392 3.421500 4.559078 3.077096 2.651235 2.557338 4.889464 4.981239 4.587359 5.745006 1.784585 0.000000 4.536388 7.317884 3.091707 4.425227 2.223170 3.433409 5.606621 5.134295 4.655329 3.013645 1.103297 5.425744 4.533026 6.912402 3.384533 2.221453 4.153579 6.194644 7.198550 6.317967 7.393410 3.558675 4.415026 2.447400 5.550679 6.093662 4.724164 5.554181 2.554807 2.953669 0.000000 4.226284 6.881047 2.927609 4.374017 2.207125 2.856735 5.525041 4.754636 4.313710 3.384661 1.106289 5.661041 4.732889 6.925388 3.040831 2.211931 2.884909 5.681675 7.573521 6.809868 7.906338 2.822930 4.772177 3.082009 4.824697 5.836125 4.781500 5.022087 2.858819 3.852041 1.779606 0.000000 7.777137 3.024741 2.866107 3.424904 4.309385 5.357205 2.871159 4.693827 5.696222 2.187039 4.936632 2.179383 1.108887 4.290355 6.600285 6.415773 5.450868 2.768202 5.006124 3.274142 4.643547 2.691614 4.034389 4.801021 4.645107 5.374635 6.151726 6.596066 2.497824 3.092018 4.939051 4.761295 0.000000 8.310310 4.187302 3.522380 4.008067 4.740628 6.076947 3.530573 5.521753 6.386926 2.193969 5.266597 2.165190 1.105929 4.711571 7.127555 6.742277 6.543670 4.073293 4.872615 2.609290 4.124181 3.846399 4.149968 4.875997 5.789438 6.096318 6.555435 7.413541 2.549933 2.484410 4.920817 5.356624 1.778777 0.000000 7.166426 3.555683 4.279760 2.756907 5.178129 5.196812 2.201354 2.702892 4.088312 5.048665 6.703561 3.490846 4.760204 1.106081 6.573058 7.414033 5.731800 2.873262 2.190776 3.914010 3.487594 4.587712 2.975754 5.140894 3.041144 2.020329 4.255571 4.533075 6.079832 5.251844 7.165621 7.051699 5.044630 5.630097 0.000000 8.568388 2.411890 4.783882 3.530468 6.029671 6.360266 2.164999 4.024610 5.525800 5.118426 7.439280 2.925367 4.297742 1.107261 7.808689 8.419838 6.745015 2.531172 2.161178 3.101517 2.706012 4.967957 3.841491 6.078260 4.146071 3.649904 5.759334 6.085701 6.113933 5.420353 7.751663 7.659993 4.461017 4.989600 1.777182 0.000000 2.800292 8.853646 4.468478 5.344435 2.977874 3.240196 6.843140 5.467565 4.343379 4.971965 2.217481 7.040689 6.515453 7.866760 2.160828 1.107365 4.229862 7.532458 8.080111 7.876190 8.635122 4.991309 5.150685 2.821448 6.009868 6.280609 4.156622 4.945892 4.828808 4.732563 2.427743 3.082060 6.976892 7.043714 7.816648 8.852721 0.000000 2.838381 8.956174 4.743663 5.832412 3.368879 3.264919 7.276840 5.773852 4.681352 5.410725 2.254539 7.597271 6.898631 8.447986 2.193556 1.105058 3.564679 7.614580 8.948785 8.635942 9.518746 4.872696 5.967691 3.772445 6.002341 6.722307 4.891414 5.087778 5.052656 5.519990 2.849860 2.462371 7.090353 7.513003 8.348500 9.334116 1.771774 0.000000 3.055543 6.966896 4.172644 4.520325 3.552166 2.190166 5.732952 3.564713 2.798021 5.615485 3.989843 6.772011 6.588006 6.614003 2.721555 3.786544 1.104882 5.546308 7.627655 7.994938 8.578569 3.803640 5.163004 4.330276 3.194662 4.378323 3.749109 2.535884 5.756454 6.151715 5.089762 3.840386 6.463658 7.596289 6.144388 7.311286 4.736980 3.977416 0.000000 4.248759 5.307612 2.902019 3.362220 2.934641 2.219444 4.315753 2.792547 2.811213 4.300242 3.623201 5.287647 5.038135 5.401897 3.446985 4.130761 1.102915 3.929125 6.544173 6.587388 7.309234 2.238045 4.255786 3.903226 2.187300 3.778083 3.862064 3.054973 4.487975 5.045189 4.608174 3.312038 4.780018 6.074695 5.139248 5.984263 5.111286 4.523529 1.787427 0.000000 3.516867 6.795527 3.513149 4.459836 2.878946 2.233125 5.641230 4.103708 3.532831 4.667254 2.758099 6.328323 5.760304 6.849886 2.665538 2.945049 1.104791 5.450086 7.802933 7.603994 8.470720 3.022023 5.123220 3.886599 3.810058 5.141608 4.372949 3.788224 4.504369 5.294374 3.809854 2.252383 5.578488 6.651448 6.660699 7.528572 4.041201 2.997794 1.785072 1.781384 0.000000 7.154704 2.129047 3.676454 2.872161 4.859499 4.832595 2.185069 2.828096 4.297981 4.550209 6.131948 3.495267 4.133675 2.653891 6.372270 7.061609 4.672262 1.110893 4.177909 4.525839 4.859393 3.314428 3.827715 5.362135 2.247072 2.992966 5.012495 4.690664 5.288337 5.267421 6.726163 6.062331 3.827429 5.151767 2.586943 2.669096 7.771744 7.777577 5.173526 3.717257 5.415927 0.000000 7.006005 2.124281 2.736520 2.734951 4.128561 4.521544 2.212706 3.326262 4.552596 3.284965 5.111650 2.872342 2.837938 3.488869 5.997968 6.308536 4.278486 1.108762 4.766406 4.156570 5.028521 2.117944 3.764464 4.807883 2.856111 3.956977 5.283894 5.191378 3.799890 4.228153 5.573292 4.873371 2.255510 3.851663 3.828125 3.616776 7.059972 6.953966 5.075552 3.330948 4.703805 1.801204 0.000000 7.326855 4.875873 4.353354 3.058870 5.043850 5.592369 2.849921 3.796058 4.692995 4.545393 6.450505 3.109912 4.406753 2.191989 6.666593 7.180687 6.643342 4.320105 1.108449 2.852412 2.179677 5.158930 2.359889 4.522824 4.643847 3.394896 4.313862 5.473725 5.644419 4.196052 6.556606 7.091809 5.195454 4.926584 2.578366 3.090019 7.242410 8.251894 7.250972 6.336861 7.420108 4.606744 5.051237 0.000000 8.728098 4.828774 5.707021 4.278418 6.572485 6.947199 3.548667 4.746517 5.872868 5.939613 8.035344 3.952283 5.445859 2.183956 8.137919 8.785879 7.801697 4.667779 1.107134 3.473042 2.192927 6.310584 3.895197 6.181657 5.364821 4.066487 5.624567 6.458827 7.043076 5.757217 8.211169 8.572015 6.047720 5.936461 2.482074 2.526715 8.926362 9.830516 8.310195 7.330580 8.658336 4.779850 5.639570 1.781060 0.000000 9.240423 4.333426 4.712437 4.414188 5.899417 7.091435 3.538839 5.880846 6.921185 3.746764 6.791463 2.116881 2.687501 3.951034 8.200911 8.079411 7.817424 4.520314 3.494974 1.100515 2.242397 5.281039 4.194455 5.693013 6.353543 6.054467 6.852866 7.916335 4.514116 3.556670 6.483908 7.130445 3.489654 2.312860 5.014181 4.126815 8.217141 9.013167 8.758621 7.326505 8.188704 5.475721 4.861828 3.736545 4.380512 0.000000 9.475736 5.230490 5.739660 4.814581 6.695263 7.592115 4.021758 5.932091 6.949999 5.278436 7.882369 3.362384 4.587268 3.487968 8.667084 8.872764 8.550675 5.307420 2.196390 2.159408 1.108166 6.479687 4.257427 6.211128 6.613498 5.670438 6.628611 7.816226 6.269621 4.858434 7.711483 8.440553 5.422172 4.589433 4.351269 3.761114 8.876906 9.924053 9.309292 8.130386 9.170701 5.914955 6.022626 2.467365 2.594358 2.470605 0.000000 9.972031 4.005841 5.875511 4.859622 7.093312 7.849077 3.592249 5.857952 7.157367 5.559930 8.355678 3.151354 4.518674 2.858775 9.130642 9.448963 8.530492 4.469245 2.184842 2.166698 1.111020 6.350965 4.683180 6.860784 6.277192 5.551096 7.083904 7.925585 6.543404 5.490333 8.332258 8.725514 5.040421 4.660026 3.816956 2.596589 9.649139 10.445565 9.255611 7.905796 9.185836 5.029545 5.327804 3.089578 2.464253 2.734150 1.774061 0.000000 9.238406 0.989846 5.017455 4.577277 6.466910 6.793301 3.317813 5.052361 6.512265 5.268882 7.511687 3.790071 4.221269 3.774634 8.312909 8.713354 6.505779 2.026388 5.071454 4.573670 5.096349 4.533399 5.437311 7.008358 4.528064 5.240590 7.178455 7.004646 5.840168 6.087302 7.897129 7.268208 3.573360 4.922680 4.223622 3.160591 9.431955 9.370603 7.137898 5.470349 6.993585 2.365673 2.420598 5.803545 5.662474 5.246499 6.185857 4.868709 0.000000 C19H28O2 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 0 260.20209999999986 AuxInfo=1/0/N:17,21,19,20,13,10,11,16,8,14,9,18,12,3,5,4,15,6,7,2,1/CRV:4.3,13.3,17.3,21.1/rA:49O1OCCCCCCCCCC3CCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s7;s1s6;s11s15;s6;s2s7;s14;s12;s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6157165 0.1903943 0.1817804 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= 16653 NPrTT= 83146 LenC2= 15221 LenP2D= 49019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.38D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -889.585464908818 -889.752167907335 -0.166702998517 -889.955058304791 -0.202890397456 -889.017520901858 0.937537402933 -889.936308158858 -0.918787257000 -890.049423330039 -0.113115171181 -890.049610686333 -0.000187356294 -890.049810051067 -0.000199364734 -890.049820970022 -0.000010918955 -890.049777411104 0.000043558919 -890.049777484444 -0.000000073340 -890.049778041936 -0.000000557492 -890.049778418925 -0.000000376989 -890.049778467279 -0.000000048354 -890.049778468945 -0.000000001666 -890.049778469487 -0.000000000542 -890.049778469497 -0.000000000011 -890.049778469518 -0.000000000021 -890.049778470 18 8.853598024143e+02 -5.746514693130e+03 2.133230446159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284820. IVT= 234556 IEndB= 234556 NGot= 939524096 MDV= 308756225 LenX= 308756225 LenY= 308685028 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= 35511 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640064441. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.33D+02 6.15D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 4.62D+01 1.67D+00. 147 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 8.83D-02 2.99D-02. 147 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.81D-05 2.75D-04. 68 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.77D-09 2.35D-06. 4 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.39D-13 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 660 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.133 1.049 185.477 -9.080 -0.398 172.573 351.859 13.401 315.542 -18.863 1.570 318.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6437.800S Wed Jul 5 13:46:39 2017 -18.75746 -18.75368 -9.98164 -9.94075 -9.91440 -9.91031 -9.90469 -9.90370 -9.90257 -9.90133 -9.90049 -9.89449 -9.89353 -9.89323 -9.89002 -9.88929 -9.88653 -9.88485 -9.88373 -9.87953 -9.87843 -0.94850 -0.92343 -0.79093 -0.76549 -0.72288 -0.71499 -0.69107 -0.67695 -0.65756 -0.63403 -0.61745 -0.60262 -0.59402 -0.56209 -0.54413 -0.54052 -0.51007 -0.49994 -0.49346 -0.46018 -0.45612 -0.43448 -0.42826 -0.41927 -0.41497 -0.40742 -0.39880 -0.39784 -0.39111 -0.38488 -0.37033 -0.36605 -0.36309 -0.34925 -0.34662 -0.34342 -0.34007 -0.33873 -0.33363 -0.33044 -0.32655 -0.30883 -0.30687 -0.30344 -0.29759 -0.29345 -0.29221 -0.28872 -0.28331 -0.28072 -0.27167 -0.26205 -0.26037 -0.24979 -0.23695 -0.21503 -0.19186 -0.18785 -0.06174 -0.00221 0.03716 0.06493 0.06850 0.07733 0.08135 0.09705 0.09953 0.10478 0.10531 0.10879 0.11686 0.11794 0.12557 0.13094 0.13392 0.13582 0.13752 0.14097 0.14674 0.14849 0.15352 0.15550 0.15784 0.16036 0.16936 0.17525 0.17694 0.18114 0.18488 0.18774 0.19143 0.19515 0.19895 0.20204 0.20657 0.20688 0.21600 0.21894 0.22180 0.23106 0.23518 0.23957 0.24226 0.24592 0.25059 0.25324 0.26510 0.27014 0.28019 0.28901 0.29233 0.29571 0.30589 0.30676 0.31480 0.31976 0.32701 0.33501 0.34187 0.34938 0.35105 0.35810 0.36577 0.36984 0.38061 0.38172 0.38580 0.38680 0.39666 0.39901 0.41143 0.42346 0.42560 0.43169 0.44493 0.44834 0.45784 0.46479 0.47103 0.47270 0.48352 0.49091 0.50911 0.51272 0.51403 0.52012 0.52247 0.53513 0.55154 0.55779 0.56469 0.57239 0.57546 0.58807 0.59672 0.61010 0.61851 0.62510 0.63282 0.64667 0.67569 0.68624 0.69353 0.70700 0.73530 0.75468 0.78171 0.79161 0.83376 0.85004 0.85686 0.86801 0.87330 0.88114 0.88544 0.89219 0.90471 0.92147 0.94627 0.94971 0.95822 0.96521 0.97147 0.98443 0.99751 1.01252 1.01828 1.04582 1.04634 1.06045 1.07963 1.08842 1.09123 1.10598 1.11266 1.13095 1.13208 1.14572 1.15849 1.16025 1.16838 1.16862 1.18959 1.19331 1.21484 1.22165 1.23976 1.24703 1.27170 1.29237 1.30657 1.31283 1.32457 1.36435 1.39235 1.41177 1.46209 1.46676 1.48011 1.51986 1.61957 1.63080 1.71103 1.73435 22.40575 22.47478 22.55550 22.58517 22.59733 22.60245 22.60887 22.62910 22.65214 22.66269 22.66903 22.68943 22.69492 22.70634 22.71487 22.74482 22.75850 22.77804 22.79450 41.50994 41.55509 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.180836 -0.449309 -0.110238 -0.134322 -0.154073 0.312931 0.254096 -0.525764 -0.521607 -0.478842 -0.539857 0.537559 -0.645637 -0.512977 0.042203 -0.511348 -0.796372 -0.489917 -0.446456 -0.449679 -0.429514 0.211357 0.215623 0.221071 0.210043 0.214521 0.215226 0.223609 0.212081 0.213834 0.235110 0.216030 0.219166 0.213743 0.194041 0.239105 0.247743 0.246022 0.241186 0.229470 0.228713 0.204474 0.203524 0.204834 0.199813 0.208646 0.204193 0.215835 0.340946 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 O O C C C C C C C C C C C C C C C C C C C -0.180836 -0.108363 0.101119 0.081301 0.066998 0.312931 0.254096 -0.101199 -0.082772 -0.052927 -0.088718 0.537559 -0.212727 -0.079832 0.042203 -0.017583 -0.097003 -0.081919 -0.041809 -0.241032 -0.009486 0.00000 4.81681013e-01 5.10653757e-01 8.18454615e-01 2.36133033e+02 1.04862115e+00 1.85477238e+02 -9.08015673e+00 -3.97683846e-01 1.72572805e+02 -0.0008 -0.0006 -0.0006 2.4512 9.8139 16.9702 45.9683 51.0349 74.7241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.9175 50.8240 74.7228 94.8383 106.2700 145.1755 158.0436 159.2193 186.4290 200.2431 216.1559 231.3432 240.7159 259.1526 278.3908 280.6054 289.1122 316.3522 343.9437 358.7894 368.3346 392.5055 412.1987 424.1334 448.0422 466.4271 482.9444 515.7082 536.9364 543.0082 560.5425 572.9424 617.1196 636.5648 665.5549 693.9367 719.3213 798.4049 804.6909 813.8781 822.9626 825.9332 847.6107 866.2790 880.7475 888.5867 915.9977 927.3058 940.4475 961.3666 971.9952 985.6620 989.1934 996.4102 1000.1028 1009.8068 1017.4024 1028.3371 1039.8344 1064.2875 1068.0545 1082.2167 1084.8418 1100.4859 1110.3366 1115.5918 1121.4776 1132.8387 1161.0083 1161.5208 1168.9876 1182.5155 1190.9539 1193.3710 1198.5991 1211.6984 1228.2193 1237.9968 1242.9160 1257.0904 1263.5169 1268.5203 1273.0859 1281.3117 1289.5542 1299.3261 1313.3527 1320.7732 1322.3061 1325.4046 1328.4509 1338.1614 1339.2727 1345.6730 1349.2979 1362.2468 1369.6756 1379.5129 1398.6697 1427.9421 1456.8549 1458.6591 1461.2983 1465.9110 1469.6040 1471.6433 1475.1000 1482.5150 1486.4896 1488.9516 1492.7857 1653.2930 1683.7039 2904.9547 2933.1671 2944.7510 2952.6691 2955.2118 2962.5565 2970.9484 2975.3770 2977.3707 2979.8142 2986.3586 2987.8104 2998.6495 3000.3051 3004.9101 3008.9322 3021.9565 3032.9284 3038.0383 3039.1678 3044.1704 3048.9390 3056.7049 3072.2319 3078.5339 3083.5854 3085.8310 3567.6424 3.9688 3.9585 3.7870 4.6805 3.0959 3.8538 1.9680 3.1321 2.1786 2.1057 1.7796 1.4395 1.9225 2.7627 2.6687 2.3984 3.4577 2.2916 2.0054 2.8750 2.2876 3.1631 2.8792 3.1719 2.9712 2.6642 3.5622 2.8946 2.3896 2.9072 3.2551 3.6752 4.0364 2.2227 3.2108 2.9063 3.1673 2.2164 1.8102 1.4319 1.9469 1.7682 2.0252 2.2793 1.5751 2.1771 1.9777 1.8360 1.8469 2.3106 3.2283 2.1237 2.1380 2.5224 1.8495 1.9100 2.1350 2.2795 2.0614 2.7529 2.6348 1.6437 1.9957 1.7645 2.5942 1.8883 1.6184 1.5685 1.6970 1.9758 1.8874 1.5539 1.6325 1.3051 1.5510 1.4987 1.4489 1.8236 1.3757 1.6743 1.4382 1.3240 1.3813 1.3762 1.4494 1.2937 1.3950 1.3502 1.4435 1.3145 1.6493 1.5580 1.4782 1.5120 1.4491 1.5951 1.4341 1.1924 1.3391 1.0800 1.0879 1.0749 1.0861 1.0903 1.0875 1.0733 1.0910 1.0828 1.0748 1.0767 1.0719 12.0644 7.8260 1.0808 1.0804 1.0562 1.0634 1.0684 1.0745 1.0634 1.0622 1.0623 1.0596 1.0437 1.0583 1.0597 1.1022 1.0662 1.0939 1.0982 1.0998 1.1007 1.0966 1.1022 1.1002 1.0984 1.1019 1.0994 1.0904 1.0991 1.0666 0.0049 0.0060 0.0125 0.0248 0.0206 0.0479 0.0290 0.0468 0.0446 0.0497 0.0490 0.0454 0.0656 0.1093 0.1219 0.1113 0.1703 0.1351 0.1398 0.2181 0.1829 0.2871 0.2882 0.3362 0.3514 0.3415 0.4895 0.4536 0.4059 0.5050 0.6026 0.7108 0.9057 0.5307 0.8380 0.8246 0.9656 0.8324 0.6906 0.5588 0.7769 0.7107 0.8572 1.0078 0.7199 1.0128 0.9777 0.9302 0.9624 1.2582 1.7970 1.2156 1.2326 1.4755 1.0899 1.1475 1.3020 1.4202 1.3132 1.8372 1.7709 1.1342 1.3838 1.2590 1.8843 1.3846 1.1993 1.1860 1.3478 1.5705 1.5196 1.2803 1.3643 1.0951 1.3128 1.2965 1.2877 1.6467 1.2521 1.5589 1.3528 1.2553 1.3190 1.3312 1.4201 1.2868 1.4177 1.3877 1.4871 1.3605 1.7149 1.6437 1.5621 1.6132 1.5544 1.7440 1.5851 1.3370 1.5435 1.2975 1.3604 1.3475 1.3665 1.3804 1.3838 1.3696 1.3987 1.4021 1.3993 1.4064 1.4073 19.4293 13.0714 5.3735 5.4768 5.3962 5.4621 5.4975 5.5562 5.5300 5.5402 5.5485 5.5434 5.4840 5.5664 5.6142 5.8460 5.6723 5.8352 5.9090 5.9608 5.9856 5.9678 6.0177 6.0260 6.0469 6.1276 6.1387 6.1085 6.1666 7.9983 0.2925 1.7242 3.9379 5.9850 1.4177 0.4578 1.2443 1.7277 0.0999 1.0492 10.2515 80.7950 28.2476 11.3935 0.6053 0.2870 1.9553 1.1381 1.5427 4.7249 0.1173 1.1459 2.6017 1.9706 0.3810 0.8438 1.6909 0.8935 0.3367 0.4331 3.9297 5.4242 1.2279 5.0283 22.4598 1.5021 7.5057 0.3592 1.1355 9.1761 17.9778 2.7409 1.9547 4.1788 20.8500 2.5506 3.7091 5.6335 3.9592 9.0093 59.9890 10.6536 14.4268 6.7067 15.1377 1.9287 16.6930 15.5858 31.1259 2.0694 5.3401 0.6707 7.2436 5.6901 2.2577 5.4195 6.4162 11.1300 7.3982 2.7202 6.3143 5.4808 13.2412 1.2495 3.5803 10.0757 5.5621 13.3573 1.0062 3.8124 1.2895 0.0412 1.0970 1.9841 0.3506 1.7050 0.7062 0.7267 1.3764 0.9120 2.1333 1.3890 2.3747 0.6237 1.9749 0.6294 6.6434 20.7049 1.0080 18.0273 5.4363 5.6054 3.6128 15.2357 5.6374 3.1204 9.2104 13.5470 19.3908 0.7498 10.5607 193.1911 2.0382 11.9007 6.3157 50.7204 55.3437 16.5512 43.4030 29.7782 14.9123 27.1183 25.0201 11.1855 55.6074 25.0105 61.7694 11.2938 50.8777 76.3431 26.4828 46.6360 62.4757 63.6637 33.9494 8.9972 42.1682 18.2876 39.0068 29.2114 3.1330 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.02 -0.14 0.10 -0.04 -0.05 0.00 -0.01 0.07 0.00 -0.02 0.09 0.02 -0.01 0.02 -0.01 0.01 0.03 0.01 -0.01 0.02 -0.01 0.01 0.19 0.01 -0.03 0.15 0.00 0.00 0.09 0.02 0.00 -0.08 -0.01 0.00 0.02 0.01 -0.02 0.08 -0.01 0.01 -0.06 0.04 -0.01 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