Gaussian 09 GINC-KIMIK2022 CBGUSER 000194199 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 384.1155999999997 0 1 AuxInfo=1/0/N:19,17,21,14,20,13,16,22,11,25,18,23,12,7,9,6,15,10,24,8,1,4,3,5,2/CRV:8.3,11.3,12.3,17.3,19.3,22.1,23.1,24.1/rA:50BrOO1O1O1CCCCCCCCCC3CCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s8;s9s10;s9;s6;s7;s3s8;s13s15;s14;s12s17;s8;s12;s20;s18;s4s21s22;s2s5;s1s24;s6;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12746.inp" -scrdir="/scratch/" chk=000194199.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194199 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 79 16 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 10 24 15 23 24 7 8 13 26 9 14 27 10 15 19 11 12 28 11 29 30 31 18 20 32 16 33 34 17 35 36 16 37 38 18 39 40 22 41 42 43 21 44 45 23 46 47 23 48 25 49 50 1.9438 1.4688 1.3741 1.2019 1.2127 1.2054 1.5337 1.5609 1.5409 1.1231 1.5564 1.5346 1.1165 1.5375 1.5441 1.5328 1.5433 1.5516 1.1193 1.5359 1.114 1.1089 1.1095 1.5166 1.5453 1.1222 1.5419 1.1016 1.1033 1.5305 1.1068 1.1078 1.5253 1.1058 1.1042 1.5044 1.1128 1.111 1.344 1.1014 1.0969 1.0948 1.5265 1.1095 1.1078 1.5172 1.1095 1.109 1.4764 1.0913 1.5018 1.1101 1.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 7 8 8 13 6 6 6 9 9 14 6 6 6 10 10 15 7 7 7 11 11 12 2 2 2 8 8 11 9 9 9 10 10 30 9 9 9 18 18 20 6 6 6 16 16 33 7 7 7 17 17 35 3 3 8 13 13 13 15 15 37 14 14 14 18 18 39 12 12 17 8 8 8 41 41 42 12 12 12 21 21 44 20 20 20 23 23 46 18 18 23 4 4 21 2 2 5 1 1 1 24 24 49 2 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 8 13 26 13 26 26 9 14 27 14 27 27 10 15 19 15 19 19 11 12 28 12 28 28 8 11 29 11 29 29 10 30 31 30 31 31 18 20 32 20 32 32 16 33 34 33 34 34 17 35 36 35 36 36 8 16 16 15 37 38 37 38 38 18 39 40 39 40 40 17 22 22 41 42 43 42 43 43 21 44 45 44 45 45 23 46 47 46 47 47 23 48 48 21 22 22 5 25 25 24 49 50 49 50 50 117.9184 110.4097 119.7344 107.4494 103.8769 108.2457 106.6313 107.6398 111.9305 109.6114 109.2997 109.4056 108.9202 105.9883 101.2296 114.916 117.9747 111.1344 105.5644 111.6487 110.6858 107.9082 110.4709 108.0763 107.9058 106.6697 105.3216 108.7479 111.234 112.0447 112.4003 113.1016 110.1465 110.6508 108.6902 108.8611 105.0578 112.6464 109.7027 108.644 110.8977 106.2899 108.5034 103.9236 111.8788 111.5658 111.7307 111.3039 106.5527 110.3942 110.3563 110.576 109.6782 109.9418 105.7956 127.1317 125.2538 107.61 106.7147 111.9758 112.395 109.9793 110.4995 105.3259 113.3369 110.0203 109.2698 108.1277 110.7683 104.9804 117.713 122.2071 119.8925 110.007 111.5872 112.5778 106.989 108.1393 107.3104 112.1795 109.7234 109.9652 109.352 109.5106 105.9146 111.2224 110.6995 111.2424 109.735 108.622 105.1242 123.75 122.367 113.8825 121.4434 122.5678 115.9653 123.0033 108.4755 128.5212 109.7705 108.5267 108.3076 110.4758 111.4358 108.2442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 10 10 8 8 8 13 13 13 26 26 26 7 7 7 13 13 13 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 14 14 14 27 27 27 6 6 6 9 9 9 27 27 27 6 6 6 15 15 15 19 19 19 6 6 10 10 19 19 6 6 6 10 10 10 15 15 15 7 7 7 12 12 12 28 28 28 7 7 7 11 11 11 28 28 28 2 2 2 8 8 8 29 29 29 9 9 20 20 32 32 9 9 9 18 18 18 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 3 3 3 8 8 8 14 14 39 39 40 40 12 12 17 17 12 12 12 44 44 44 45 45 45 20 20 46 46 47 47 18 18 48 48 2 2 2 5 5 5 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 10 10 10 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 8 11 29 5 25 9 14 27 9 14 27 9 14 27 10 15 19 10 15 19 10 15 19 16 33 34 16 33 34 16 33 34 11 12 28 11 12 28 11 12 28 17 35 36 17 35 36 17 35 36 2 11 29 2 11 29 2 11 29 3 16 3 16 3 16 41 42 43 41 42 43 41 42 43 10 30 31 10 30 31 10 30 31 18 20 32 18 20 32 18 20 32 9 30 31 9 30 31 9 30 31 17 22 17 22 17 22 21 44 45 21 44 45 21 44 45 15 37 38 15 37 38 15 37 38 18 39 40 18 39 40 18 39 40 13 37 38 13 37 38 12 22 12 22 12 22 23 48 23 48 23 46 47 23 46 47 23 46 47 4 22 4 22 4 22 4 21 4 21 1 49 50 1 49 50 127.8561 -113.8472 6.8332 5.3648 -174.6288 64.0548 -175.8197 -54.8539 -175.4653 -55.3398 65.626 -53.7937 66.3318 -172.7025 -66.4052 169.9276 56.7326 164.0237 40.3564 -72.8385 50.953 -72.7142 174.0908 -160.603 78.6923 -40.5717 -36.9065 -157.6112 83.1247 77.3222 -43.3825 -162.6465 -54.6778 -178.1868 63.9482 -176.4537 60.0373 -57.8277 64.3627 -59.1464 -177.0114 179.5602 58.1521 -58.5535 -61.2888 177.3031 60.5975 58.195 -63.2131 -179.9187 173.7083 59.3609 -67.3957 -73.861 171.7916 45.035 48.2153 -66.1321 167.1113 151.8341 -28.9119 36.783 -143.963 -88.0889 91.1651 -175.1318 -56.5458 64.1896 -54.7887 63.7972 -175.4674 74.2409 -167.1731 -46.4377 50.6561 172.4988 -71.78 174.2868 -63.8706 51.8507 -67.8696 53.9731 169.6943 -48.917 -172.9686 68.5687 -173.1024 62.846 -55.6167 68.9494 -55.1022 -173.5649 -168.9122 68.4315 -45.4837 -53.7272 -176.3835 69.7014 72.8343 -49.8221 -163.7372 40.9577 -144.0271 164.3469 -20.6378 -77.9109 97.1043 173.2014 51.445 -64.6692 48.1358 -73.6206 170.2652 -68.2488 169.9947 53.8805 18.6558 -101.7343 139.9355 139.46 19.0699 -99.2603 -101.5528 138.0571 19.727 51.9773 -69.211 176.0283 173.7868 52.5985 -62.1621 -70.2826 168.5291 53.7685 -173.928 -52.2652 63.5949 6.8003 128.4632 -115.6768 -42.5255 142.3392 79.7217 -95.4136 -165.7561 19.1085 0.0292 -179.7025 174.9388 -4.7928 -55.7237 -177.9976 65.5065 66.2447 -56.0291 -172.525 -178.1115 59.6147 -56.8813 -147.1041 34.6165 -24.2738 157.4468 90.1442 -88.1352 174.6131 -7.1287 -5.6348 172.6234 -77.6807 162.6734 42.3009 102.3262 -17.3197 -137.6922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19900 NPrTT= 99820 LenC2= 17486 LenP2D= 54789. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 7.59D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00195 0.00294 0.00342 0.00452 0.00479 0.00546 0.00596 0.00728 0.00792 0.01039 0.01159 0.01379 0.01567 0.01927 0.01974 0.02242 0.02303 0.02592 0.02710 0.03211 0.03262 0.03413 0.03604 0.03783 0.03949 0.04187 0.04220 0.04294 0.04330 0.04498 0.04670 0.04694 0.04718 0.04826 0.05034 0.05114 0.05117 0.05263 0.05349 0.05379 0.05412 0.05583 0.05651 0.05680 0.05921 0.05963 0.06087 0.06148 0.06625 0.06734 0.06907 0.07480 0.07501 0.07743 0.07963 0.08005 0.08364 0.08385 0.08638 0.08673 0.09290 0.09337 0.09530 0.10592 0.11509 0.11611 0.11965 0.13570 0.13786 0.14782 0.15143 0.15580 0.15946 0.15992 0.16028 0.16077 0.16102 0.16503 0.16867 0.17792 0.18710 0.19268 0.19642 0.20361 0.21193 0.21754 0.22110 0.23100 0.24256 0.24867 0.24945 0.25057 0.26350 0.26616 0.26888 0.26897 0.26972 0.27446 0.27654 0.27815 0.28318 0.28505 0.28601 0.28896 0.29171 0.29316 0.29429 0.30198 0.30801 0.31103 0.31333 0.31363 0.31690 0.32028 0.32226 0.32294 0.32391 0.32519 0.32575 0.32611 0.32647 0.32661 0.32697 0.32721 0.32812 0.32852 0.32900 0.32960 0.32998 0.33230 0.33453 0.33523 0.33566 0.34097 0.34163 0.34330 0.34668 0.36464 0.51159 0.54319 0.85346 1.00799 1.03602 RFO step: Lambda=-6.39907529D-08. 1 2 3 0.00086327 0.00000105 0.00000000 0.00000102 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 3.83278 2.82890 2.62290 2.36683 2.39764 2.36590 2.90976 2.95593 2.93474 2.10979 2.95262 2.91635 2.10127 2.90275 2.92146 2.94556 2.94137 2.96158 2.10477 2.92022 2.09342 2.08627 2.09308 2.89345 2.93376 2.10929 2.94049 2.08469 2.08974 2.92399 2.09097 2.09610 2.92128 2.09156 2.08812 2.86867 2.10229 2.08827 2.59152 2.08296 2.08406 2.08649 2.91510 2.09587 2.08747 2.88691 2.08592 2.09833 2.79331 2.07480 2.86305 2.07294 2.07508 2.04003 1.96609 2.10552 1.85728 1.81086 1.85518 1.85281 1.89007 1.96844 1.90687 1.91725 1.90070 1.87962 1.86731 1.75808 1.99249 2.03627 1.95506 1.84989 1.96135 1.95343 1.85748 1.93687 1.88261 1.86631 1.89717 1.89088 1.87254 1.95351 1.92629 1.92115 1.97762 1.92074 1.91492 1.87844 1.90184 1.86669 1.93861 1.94327 1.86370 1.94862 1.87008 1.89550 1.79694 1.96055 1.93666 1.95597 1.94126 1.87359 1.92925 1.92693 1.91159 1.90789 1.91763 1.86963 2.21286 2.18635 1.88391 1.84870 1.95328 1.99629 1.88184 1.92533 1.85636 1.97462 1.88118 1.93721 1.88455 1.92177 1.85964 2.04362 2.13382 2.10486 1.90561 1.95024 1.95228 1.88481 1.88953 1.87921 1.97171 1.89410 1.92089 1.90256 1.90503 1.86650 1.94711 1.94998 1.91841 1.90066 1.87799 1.86656 2.15855 2.10391 2.01899 2.13450 2.12552 2.02180 2.17512 1.92708 2.18086 1.92394 1.84151 1.84462 1.92713 1.95348 1.96786 2.51097 -1.64571 0.42787 0.03565 -3.09000 1.05398 -3.10363 -1.01394 -3.08015 -0.95457 1.13512 -0.97223 1.15334 -3.04015 -1.10197 3.04523 1.07129 2.87537 0.73938 -1.23456 0.92551 -1.21047 3.09877 -2.92090 1.25478 -0.84261 -0.69940 -2.80690 1.37890 1.25218 -0.85532 -2.95271 -0.90802 -3.10119 1.14897 -3.06474 1.02527 -1.00775 1.16382 -1.02936 -3.06238 -3.13751 1.03247 -1.02220 -1.02736 -3.14057 1.08795 1.04033 -1.07288 -3.12755 3.08753 0.99965 -1.14649 -1.24443 2.95088 0.80473 0.89162 -1.19626 2.94078 2.62716 -0.50335 0.61411 -2.51640 -1.57581 1.57686 3.11228 -1.08709 1.02129 -1.04524 1.03858 -3.13623 1.19368 -3.00569 -0.89731 0.86735 2.97129 -1.26249 3.06951 -1.10973 0.93967 -1.17470 0.92925 2.97865 -0.87483 -3.05824 1.15853 -3.08138 1.01840 -1.04802 1.15285 -1.03056 -3.09698 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-0.00024 -0.00020 -0.00017 -0.00017 -0.00013 -0.00028 -0.00028 -0.00024 0.00004 0.00006 0.00012 0.00010 0.00012 0.00018 0.00000 0.00002 0.00008 0.00010 0.00009 0.00008 0.00006 0.00006 0.00005 0.00008 0.00007 0.00007 0.00001 -0.00005 -0.00002 -0.00002 -0.00008 -0.00005 -0.00005 -0.00011 -0.00008 -0.00003 -0.00004 -0.00008 -0.00009 0.00001 -0.00001 -0.00013 -0.00011 -0.00005 -0.00010 -0.00009 -0.00002 -0.00016 -0.00015 -0.00009 -0.00011 -0.00002 0.00005 -0.00011 -0.00001 0.00005 -0.00014 -0.00004 0.00003 0.00004 0.00008 0.00006 0.00006 0.00010 0.00008 0.00008 0.00011 0.00010 0.00008 -0.00007 -0.00012 0.00000 -0.00015 -0.00020 -0.00006 -0.00005 -0.00008 -0.00007 -0.00010 -0.00009 0.00003 0.00012 0.00002 0.00011 0.00038 0.00043 0.00043 0.00036 0.00041 0.00041 0.00033 0.00038 0.00038 -0.00037 -0.00046 -0.00040 -0.00048 -0.00057 -0.00065 0.00019 0.00028 0.00011 0.00019 -0.00352 -0.00334 -0.00357 -0.00372 -0.00355 -0.00377 3.83271 2.82895 2.62296 2.36683 2.39762 2.36592 2.90980 2.95595 2.93473 2.10974 2.95260 2.91632 2.10124 2.90270 2.92155 2.94550 2.94134 2.96158 2.10475 2.92026 2.09342 2.08627 2.09311 2.89347 2.93377 2.10925 2.94049 2.08472 2.08973 2.92398 2.09097 2.09612 2.92131 2.09159 2.08812 2.86873 2.10230 2.08827 2.59151 2.08299 2.08409 2.08650 2.91503 2.09587 2.08749 2.88699 2.08596 2.09832 2.79340 2.07483 2.86312 2.07295 2.07505 2.03984 1.96615 2.10556 1.85714 1.81096 1.85512 1.85279 1.89002 1.96851 1.90686 1.91730 1.90065 1.87961 1.86733 1.75809 1.99261 2.03624 1.95500 1.84984 1.96135 1.95347 1.85750 1.93687 1.88264 1.86621 1.89719 1.89086 1.87256 1.95344 1.92626 1.92122 1.97769 1.92078 1.91491 1.87840 1.90175 1.86673 1.93859 1.94321 1.86368 1.94867 1.87009 1.89555 1.79695 1.96057 1.93666 1.95593 1.94131 1.87357 1.92923 1.92695 1.91158 1.90791 1.91762 1.86964 2.21280 2.18643 1.88390 1.84876 1.95315 1.99640 1.88179 1.92537 1.85632 1.97461 1.88118 1.93725 1.88452 1.92177 1.85964 2.04363 2.13380 2.10488 1.90563 1.95032 1.95226 1.88476 1.88950 1.87921 1.97181 1.89405 1.92087 1.90252 1.90505 1.86648 1.94723 1.94994 1.91856 1.90057 1.87789 1.86650 2.15858 2.10391 2.01895 2.13453 2.12548 2.02183 2.17512 1.92690 2.18105 1.92366 1.84143 1.84468 1.92726 1.95357 1.96791 2.51183 -1.64494 0.42874 0.03531 -3.09054 1.05395 -3.10360 -1.01388 -3.07996 -0.95431 1.13541 -0.97216 1.15349 -3.03998 -1.10198 3.04524 1.07130 2.87519 0.73922 -1.23472 0.92533 -1.21064 3.09861 -2.92093 1.25479 -0.84258 -0.69923 -2.80670 1.37912 1.25232 -0.85514 -2.95251 -0.90797 -3.10118 1.14906 -3.06478 1.02520 -1.00774 1.16379 -1.02942 -3.06236 -3.13751 1.03244 -1.02224 -1.02735 -3.14058 1.08793 1.04030 -1.07293 -3.12761 3.08744 0.99962 -1.14655 -1.24450 2.95086 0.80468 0.89141 -1.19642 2.94060 2.62720 -0.50323 0.61413 -2.51630 -1.57566 1.57710 3.11204 -1.08733 1.02109 -1.04541 1.03841 -3.13636 1.19340 -3.00597 -0.89755 0.86739 2.97135 -1.26237 3.06961 -1.10962 0.93984 -1.17470 0.92926 2.97872 -0.87473 -3.05815 1.15861 -3.08132 1.01845 -1.04797 1.15293 -1.03048 -3.09691 -3.01569 1.13969 -0.87860 -0.92415 -3.05196 1.21294 1.22488 -0.90294 -2.92122 0.77537 -2.41102 2.95572 -0.23068 -1.25403 1.84276 2.93611 0.82418 -1.21278 0.75834 -1.35359 2.89263 -1.29990 2.87136 0.83440 0.37645 -1.66980 2.50087 2.48709 0.44084 -1.67168 -1.69867 2.53827 0.42575 0.91370 -1.16861 3.08427 3.03820 0.95589 -1.07442 -1.19799 3.00289 0.97258 -3.04631 -0.95277 1.06749 0.08433 2.17788 -2.08505 -0.80620 2.37941 1.27418 -1.82340 -2.98518 0.20042 -0.11225 3.09555 2.98300 -0.09238 -0.95901 -3.09114 1.12277 1.14809 -0.98404 -3.05331 -3.10214 1.04891 -1.02036 -2.58248 0.61411 -0.42218 2.77441 1.59496 -1.49163 3.10759 -0.08869 -0.09727 2.98963 -1.43164 2.82387 0.61603 1.72576 -0.30192 -2.50976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000010 0.007094 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.601591e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 10 24 15 23 24 7 8 13 26 9 14 27 10 15 19 11 12 28 11 29 30 31 18 20 32 16 33 34 17 35 36 16 37 38 18 39 40 22 41 42 43 21 44 45 23 46 47 23 48 25 49 50 2.0282 1.497 1.388 1.2525 1.2688 1.252 1.5398 1.5642 1.553 1.1165 1.5625 1.5433 1.1119 1.5361 1.546 1.5587 1.5565 1.5672 1.1138 1.5453 1.1078 1.104 1.1076 1.5311 1.5525 1.1162 1.556 1.1032 1.1058 1.5473 1.1065 1.1092 1.5459 1.1068 1.105 1.518 1.1125 1.1051 1.3714 1.1023 1.1028 1.1041 1.5426 1.1091 1.1046 1.5277 1.1038 1.1104 1.4782 1.0979 1.5151 1.097 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 7 8 8 13 6 6 6 9 9 14 6 6 6 10 10 15 7 7 7 11 11 12 2 2 2 8 8 11 9 9 9 10 10 30 9 9 9 18 18 20 6 6 6 16 16 33 7 7 7 17 17 35 3 3 8 13 13 13 15 15 37 14 14 14 18 18 39 12 12 17 8 8 8 41 41 42 12 12 12 21 21 44 20 20 20 23 23 46 18 18 23 4 4 21 2 2 5 1 1 1 24 24 49 2 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 8 13 26 13 26 26 9 14 27 14 27 27 10 15 19 15 19 19 11 12 28 12 28 28 8 11 29 11 29 29 10 30 31 30 31 31 18 20 32 20 32 32 16 33 34 33 34 34 17 35 36 35 36 36 8 16 16 15 37 38 37 38 38 18 39 40 39 40 40 17 22 22 41 42 43 42 43 43 21 44 45 44 45 45 23 46 47 46 47 47 23 48 48 21 22 22 5 25 25 24 49 50 49 50 50 116.8849 112.6489 120.6375 106.4143 103.7546 106.2937 106.1581 108.2929 112.7835 109.2558 109.8502 108.9023 107.6943 106.989 100.7303 114.1613 116.6696 112.0164 105.9907 112.3772 111.9232 106.426 110.9743 107.8656 106.9317 108.6996 108.3394 107.2884 111.928 110.3681 110.0735 113.3094 110.0504 109.7168 107.6266 108.9676 106.9536 111.0741 111.3409 106.7823 111.6478 107.148 108.6042 102.9573 112.3315 110.9627 112.0689 111.2262 107.3488 110.5379 110.4051 109.5261 109.314 109.8722 107.122 126.7877 125.2687 107.9403 105.9229 111.9148 114.3787 107.8215 110.3135 106.3615 113.1372 107.7839 110.9938 107.9766 110.1093 106.5495 117.0909 122.259 120.5998 109.1834 111.7403 111.8575 107.9917 108.2621 107.6705 112.9708 108.5238 110.0591 109.0086 109.1504 106.9425 111.561 111.7255 109.9167 108.8997 107.6009 106.9459 123.6757 120.5452 115.6795 122.2981 121.7832 115.8409 124.6251 110.4138 124.9542 110.2339 105.5105 105.689 110.4162 111.9264 112.7503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 10 10 8 8 8 13 13 13 26 26 26 7 7 7 13 13 13 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 14 14 14 27 27 27 6 6 6 9 9 9 27 27 27 6 6 6 15 15 15 19 19 19 6 6 10 10 19 19 6 6 6 10 10 10 15 15 15 7 7 7 12 12 12 28 28 28 7 7 7 11 11 11 28 28 28 2 2 2 8 8 8 29 29 29 9 9 20 20 32 32 9 9 9 18 18 18 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 3 3 3 8 8 8 14 14 39 39 40 40 12 12 17 17 12 12 12 44 44 44 45 45 45 20 20 46 46 47 47 18 18 48 48 2 2 2 5 5 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 10 10 10 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 8 11 29 5 25 9 14 27 9 14 27 9 14 27 10 15 19 10 15 19 10 15 19 16 33 34 16 33 34 16 33 34 11 12 28 11 12 28 11 12 28 17 35 36 17 35 36 17 35 36 2 11 29 2 11 29 2 11 29 3 16 3 16 3 16 41 42 43 41 42 43 41 42 43 10 30 31 10 30 31 10 30 31 18 20 32 18 20 32 18 20 32 9 30 31 9 30 31 9 30 31 17 22 17 22 17 22 21 44 45 21 44 45 21 44 45 15 37 38 15 37 38 15 37 38 18 39 40 18 39 40 18 39 40 13 37 38 13 37 38 12 22 12 22 12 22 23 48 23 48 23 46 47 23 46 47 23 46 47 4 22 4 22 4 22 4 21 4 21 1 49 50 1 49 143.8678 -94.2924 24.5153 2.0424 -177.0439 60.3888 -177.8248 -58.0943 -176.4794 -54.6931 65.0375 -55.705 66.0814 -174.188 -63.138 174.4791 61.3805 164.7463 42.3634 -70.7352 53.0279 -69.355 177.5464 -167.3555 71.8934 -48.278 -40.0725 -160.8236 79.005 71.7447 -49.0064 -169.1778 -52.0255 -177.6853 65.831 -175.5965 58.7437 -57.74 66.6818 -58.978 -175.4617 -179.766 59.156 -58.5676 -58.8636 -179.9416 62.3348 59.6063 -61.4717 -179.1953 176.9024 57.2759 -65.6892 -71.3007 169.0728 46.1077 51.086 -68.5405 168.4945 150.5253 -28.8398 35.1861 -144.179 -90.2875 90.3474 178.3203 -62.2854 58.5155 -59.8881 59.5061 -179.6929 68.3927 -172.2131 -51.4121 49.6954 170.2426 -72.3354 175.8699 -63.583 53.839 -67.3053 53.2419 170.6639 -50.1242 -175.224 66.3788 -176.5503 58.3499 -60.0473 66.0533 -59.0465 -177.4438 -172.7867 65.3021 -50.3388 -52.9489 -174.8601 69.499 70.183 -51.7282 -167.3692 44.4272 -138.1389 169.3546 -13.2116 -71.8509 105.583 168.2338 47.2287 -69.4844 43.4551 -77.5499 165.7369 -74.4693 164.5257 47.8126 21.5753 -95.6715 143.2862 142.5059 25.2591 -95.7832 -97.3187 145.4345 24.3922 52.3487 -66.9607 176.7123 174.0724 54.7629 -61.5641 -68.6442 172.0463 55.7193 -174.5454 -54.5853 61.1696 4.8318 124.7919 -119.4532 -46.1885 136.3326 73.01 -104.4689 -171.0327 11.4884 -6.4332 177.3551 170.9125 -5.2992 -54.969 -177.1342 64.3051 65.7604 -56.4048 -174.9655 -177.7582 60.0765 -58.4841 -147.9439 35.2119 -24.166 158.9899 91.4172 -85.4269 178.0406 -5.0976 -5.5794 171.2825 -81.8255 161.9873 35.5001 99.0918 -17.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.1155999999997 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0.000000 10.338061 7.710665 8.320002 4.880621 8.565587 4.755841 3.507628 6.073667 3.970375 6.346650 5.485307 3.530569 5.293586 2.200116 7.146758 6.781647 1.105065 2.163127 6.491750 4.695381 4.937590 2.609395 4.086243 8.642096 9.985057 4.926740 3.773680 4.081801 6.569281 6.056049 5.755578 3.924717 4.983933 5.337305 2.541878 2.514725 7.131934 7.530621 1.777400 0.000000 4.980730 2.508280 3.141208 9.818798 4.815361 3.556743 4.147853 2.184880 4.481645 2.803201 3.552574 5.556723 4.011443 5.610122 2.767751 3.815390 6.490009 6.648594 1.102257 6.412332 7.764045 7.963705 8.553835 3.810757 4.248733 4.336796 3.788044 5.202071 3.755199 4.376147 3.175329 5.223887 5.110152 3.870484 5.802279 6.175147 4.772313 3.989648 6.303956 7.526022 0.000000 5.715032 3.221242 4.296587 8.373423 5.372833 2.919794 2.866902 2.217951 3.331395 2.839695 2.836738 4.139652 3.601089 4.272391 3.464344 4.114542 4.911316 5.109761 1.102836 5.220116 6.437203 6.434254 7.106395 4.591377 5.344452 3.893757 2.208980 4.273837 3.891898 3.844025 2.264216 3.667089 4.585385 3.286394 4.518169 5.031399 5.108893 4.479659 4.606360 5.967022 1.783864 0.000000 6.715206 3.902820 3.536390 9.749516 6.050110 2.893366 3.522764 2.220397 4.458600 3.532246 4.133829 5.527902 2.770834 4.711658 2.664254 2.927932 5.702804 6.257691 1.104121 6.720747 7.990500 7.627456 8.491992 5.251415 5.921097 3.898039 3.042992 5.181372 4.372999 5.172348 3.869227 5.210472 3.827251 2.281223 4.595784 5.386676 4.026565 2.947159 5.428466 6.630307 1.787959 1.781728 0.000000 6.957568 5.386287 7.394677 3.804896 5.180338 5.077504 4.155809 5.452040 2.697834 4.458365 3.207215 2.175848 6.561768 4.513064 6.729963 7.376411 4.254360 2.930063 6.213111 1.109086 2.173526 3.128160 2.823543 5.627584 6.922358 4.836173 4.717639 2.431751 4.413439 2.710454 3.794813 3.079137 6.826606 7.019784 5.617988 4.378300 7.668746 8.371576 4.908374 4.899976 6.743201 5.718250 7.065003 0.000000 5.768787 4.778596 7.317588 4.546367 4.983905 5.314199 4.348874 5.288822 2.899020 4.226849 2.762015 2.192452 6.815773 5.105976 6.715749 7.565933 4.775486 3.492200 5.656270 1.104643 2.172068 3.921449 3.486203 5.101854 6.153846 5.387076 4.532945 3.249159 4.549526 2.206637 2.851425 2.440065 7.318655 7.073982 6.136502 5.318401 8.068874 8.439793 5.064124 5.630704 6.011492 4.989308 6.595108 1.778862 0.000000 7.990851 7.271788 9.659607 2.601331 7.132240 7.271306 6.089104 7.581276 4.763799 6.599783 5.152395 3.544143 8.708128 6.288365 8.986517 9.649070 5.464737 3.949458 8.011204 2.204235 1.103823 3.442783 2.155151 7.469825 8.519245 7.209100 6.336322 4.810813 6.742644 4.598125 5.304785 3.929323 8.982914 8.974710 7.336712 6.347133 10.048498 10.577781 5.857790 5.936048 8.474559 7.274826 8.856837 2.511674 2.534850 0.000000 7.916123 7.042352 9.390171 2.963988 7.476258 6.770464 5.412393 7.088690 4.353135 6.363099 4.821473 2.867647 8.093495 5.635541 8.594149 9.165387 4.618877 3.243487 7.217951 2.186230 1.110388 2.992370 2.143052 7.538213 8.531030 6.973229 5.373356 4.773709 6.770360 4.593073 4.667832 2.791487 8.428101 8.150506 6.571942 5.994064 9.724194 9.985711 4.702512 5.187498 7.738642 6.327087 7.961383 3.094908 2.500610 1.779291 0.000000 10.527686 8.438264 9.672027 2.625641 8.868978 6.283146 4.919003 7.384907 4.601504 7.182528 5.993294 3.544088 7.194620 4.015546 8.621141 8.563052 2.728057 2.148618 7.877175 3.952561 3.524551 1.097935 2.190193 9.125241 10.462817 6.269759 5.242900 4.551635 7.311095 6.171390 6.285887 4.093099 6.996944 7.355256 4.723819 4.040279 8.868945 9.427088 3.339278 2.357764 8.781088 7.216873 8.272667 4.115282 5.017071 4.322228 3.911912 0.000000 2.550863 3.311443 4.979024 11.190701 2.632771 6.945052 7.577453 5.608178 6.841022 4.583919 5.383027 7.828832 7.921471 8.997052 5.714355 7.246829 9.791500 9.246206 5.989020 7.622035 8.975864 10.183943 10.139840 2.158291 1.096954 6.875888 7.797124 6.952615 4.554248 5.039394 5.550627 7.918419 8.804903 8.384896 9.630117 9.040704 7.541245 7.726449 10.030721 10.794057 5.265936 6.392554 6.894553 7.480420 6.833766 9.078073 9.265595 11.185446 0.000000 2.554209 2.525195 4.031577 11.226334 3.279504 6.130071 6.821385 4.622700 6.385618 3.981834 4.913255 7.434795 6.920826 8.324563 4.707386 6.227393 9.167526 8.832174 4.633918 7.555854 8.949832 9.927923 10.071774 2.178000 1.098087 6.325301 6.840937 6.729228 4.317181 4.928878 4.841681 7.336676 7.914247 7.200719 8.812000 8.550366 6.725445 6.533219 9.242057 10.215266 3.740292 5.111659 5.441278 7.608577 6.799650 9.251887 9.092649 10.905517 1.827770 0.000000 0.2076421 0.1081684 0.0761977 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= 289 289 291 291 291 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 19900 NPrTT= 99820 LenC2= 17433 LenP2D= 54475. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 7.82D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 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= 289 290 290 290 290 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1089.46496540652 -1088.93700175585 0.527963650673 -1087.93992920389 0.997072551957 -1089.81791781014 -1.877988606256 -1089.98434200441 -0.166424194271 -1089.98870963615 -0.004367631740 -1089.98998728305 -0.001277646893 -1089.99022145743 -0.000234174383 -1089.99030423554 -0.000082778111 -1089.99032234497 -0.000018109432 -1089.99035152479 -0.000029179813 -1089.99035757344 -0.000006048654 -1089.99035871687 -0.000001143429 -1089.99035886210 -0.000000145231 -1089.99035888046 -0.000000018361 -1089.99035888397 -0.000000003508 -1089.99035888413 -0.000000000161 -1089.99035888415 -0.000000000022 -1089.99035888 18 1.076928811964e+03 -7.100714155906e+03 2.651209603468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 294065 IEndB= 294065 NGot= 939524096 MDV= 939337574 LenX= 939337574 LenY= 939246532 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. 7.36052898e-01 1.94575733e+00 -9.73041494e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 8 8 8 8 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 -0.009602595 -0.018452224 -0.012634709 0.003393807 0.001070349 -0.011829122 0.069032782 -0.038238095 0.015451530 -0.078523570 -0.013594108 0.021026665 -0.001870381 -0.012288751 0.068964812 0.001037530 -0.001605306 -0.004268469 0.000310580 0.001932366 0.009263655 -0.005664431 0.001099153 0.015634833 -0.000807670 0.002892021 -0.005468280 0.000981282 0.001739114 -0.003163389 -0.003555343 -0.005663424 0.003437392 0.000679561 -0.007444289 0.001994555 -0.004167104 0.006638440 0.000168992 0.003222534 0.005946149 -0.003058871 -0.060394536 0.025896312 -0.012310522 0.001361452 0.014507405 0.000816161 -0.007401742 0.012182842 -0.000715452 0.014078986 0.008058610 -0.004922715 -0.000243757 -0.002224152 -0.009519985 0.005543943 -0.005572849 -0.003345818 0.001500544 -0.012913941 0.000184676 -0.020977807 -0.008041788 0.007033467 0.064015703 0.009636702 -0.019021321 0.005940665 0.007834439 -0.051661938 0.030664885 0.009417404 0.008366551 0.001197994 -0.001406813 -0.005271905 -0.001916388 0.000922898 0.004749076 -0.000215278 0.002023796 -0.004168047 -0.001611927 0.001591536 -0.004696040 0.002734288 0.002753851 0.000942506 0.000078530 0.002353524 0.001134964 0.002371560 0.000008655 0.004030072 -0.000811008 0.001276682 0.000612730 -0.000391908 -0.000929505 -0.002374525 -0.000124787 0.000167868 -0.001177066 0.000656242 -0.002482812 0.000969814 0.000735519 -0.002653335 0.000901325 0.002433294 -0.000771457 -0.000524555 0.003530846 -0.000247757 0.000163358 -0.000392931 -0.003846753 -0.001325998 0.001302943 0.000645374 0.001037629 -0.002444322 -0.000566365 -0.002966633 0.001689610 0.006185308 -0.001752584 -0.000285964 0.002354027 -0.000407241 -0.001828758 0.001019461 -0.000467658 -0.001821796 0.003680053 0.000021028 0.001359887 0.002537315 -0.001451878 -0.001209629 0.005192476 0.000638468 -0.007363994 0.000456278 -0.002432351 -0.006227340 -0.003076681 0.003392813 0.078523570 0.015173752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.01257551640 -1090.01259811503 -0.000022598624 -1090.01259811798 -0.000000002955 -1090.01259821782 -0.000000099842 -1090.01259833456 -0.000000116734 -1090.01259834311 -0.000000008551 -1090.01259834347 -0.000000000363 -1090.01259834340 0.000000000069 -1090.01259834347 -0.000000000064 -1090.01259834 9 1.075804636986e+03 -7.047182967304e+03 2.625050000982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 294065 IEndB= 294065 NGot= 939524096 MDV= 939337574 LenX= 939337574 LenY= 939246532 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. (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 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.21537 0.77015 1.28659 1.17683 1.17949 0.49267 0.39857 0.39801 0.02228 0.02546 0.02622 1.13240 0.85925 0.94916 0.91483 1.16235 1.06191 1.19321 0.36812 0.24221 0.37062 1.13254 0.85913 0.97960 0.85517 1.09724 1.27912 0.99124 0.24737 0.38814 0.33836 1.13255 0.85913 0.97720 0.86743 1.05098 1.33512 0.97353 0.24633 0.44405 0.34438 1.13255 0.85914 0.97815 0.86093 1.12344 1.20275 1.04429 0.37304 0.41678 0.23588 1.17434 0.81393 0.71537 0.63593 0.86615 0.85236 0.89574 0.04391 0.01117 0.14480 1.17430 0.81395 0.71745 0.61070 0.86453 0.86127 0.89842 0.00094 0.05345 0.12179 1.17431 0.81379 0.71610 0.59171 0.86831 0.86930 0.86262 -0.03774 -0.00915 -0.09880 1.17435 0.81396 0.71911 0.59498 0.84797 0.85661 0.89863 0.03469 0.02755 0.11801 1.17446 0.81384 0.73789 0.63732 0.80325 0.79891 0.93640 0.03426 -0.00432 0.16341 1.17425 0.81406 0.71911 0.67793 0.84707 0.90861 0.92126 0.06394 0.21878 0.21489 1.17431 0.81392 0.71765 0.64892 0.86091 0.86729 0.89732 0.08268 0.02001 0.17294 1.17427 0.81418 0.71918 0.66207 0.85295 0.88667 0.92417 0.10492 0.15492 0.25050 1.17428 0.81416 0.71991 0.66271 0.85418 0.90271 0.90626 0.05279 0.18749 0.21100 1.17473 0.81365 0.79343 0.38763 0.85318 0.90438 0.66537 0.08933 0.08320 0.18378 1.17426 0.81415 0.72268 0.64922 0.88173 0.87089 0.92565 0.11260 0.12806 0.23681 1.17424 0.81413 0.71975 0.69820 0.89779 0.87440 0.91062 0.18306 0.13452 0.23194 1.17452 0.81382 0.76161 0.40043 0.91494 0.90034 0.71225 -0.18326 -0.15393 0.12271 1.17421 0.81421 0.71942 0.74555 0.93895 0.93560 0.84257 0.25666 0.23578 0.13772 1.17427 0.81421 0.72037 0.64717 0.87386 0.87643 0.91539 0.09056 0.14397 0.20589 1.17424 0.81413 0.72249 0.66532 0.86409 0.90596 0.91620 0.08195 0.19506 0.20570 1.17438 0.81392 0.74519 0.63783 0.91829 0.91040 0.79393 0.14331 0.19229 0.24530 1.17464 0.81389 0.79279 0.35117 0.83902 0.92266 0.69661 0.03824 0.04248 0.14951 1.17464 0.81404 0.81087 0.19963 0.81540 0.79450 0.83156 0.09171 0.04143 0.05239 1.17440 0.81410 0.72401 0.89287 0.88392 0.85996 0.87062 0.18036 0.18661 0.20058 0.51462 0.25024 0.51622 0.25319 0.51431 0.23925 0.50942 0.22366 0.51455 0.23038 0.51209 0.25550 0.51012 0.24786 0.51519 0.24665 0.51473 0.26341 0.51568 0.26038 0.51318 0.26415 0.50558 0.24015 0.50664 0.24198 0.50821 0.27070 0.51343 0.24524 0.50701 0.22521 0.51240 0.25856 0.51213 0.26113 0.51223 0.26794 0.51615 0.25433 0.50867 0.24294 0.50684 0.26619 0.51095 0.23067 0.50466 0.19004 0.50475 0.18780 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 Br O O O O 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 0.008381 -0.254066 -0.167893 -0.230715 -0.226948 -0.153685 -0.116809 0.249573 -0.085864 -0.095418 -0.559890 -0.255942 -0.543820 -0.485463 0.051337 -0.516037 -0.638656 0.536585 -0.800665 -0.462113 -0.545136 -0.574846 0.178975 0.373821 -0.787438 0.235143 0.230593 0.246443 0.266917 0.255071 0.232414 0.242017 0.238168 0.221865 0.223949 0.222663 0.254277 0.251374 0.221090 0.241331 0.267782 0.229046 0.226742 0.219830 0.229524 0.248396 0.226968 0.258380 0.305301 0.307449 0.00000 8.18717927e-01 2.17514645e+00 -1.10532052e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0810 5.5287 -2.8094 6.5414 -206.0732 -154.5177 -160.1102 -5.4494 5.1424 2.3427 -32.5062 19.0493 13.4568 -5.4494 5.1424 2.3427 201.9501 175.7340 74.7668 -31.0282 86.9565 -42.0097 -36.5597 56.4928 26.6004 -19.3254 -11679.3551 -5313.5751 -841.0048 -210.4533 545.2278 674.2438 -255.5324 276.1062 -230.0045 -2364.9680 -1765.8400 -1033.2962 -63.6941 138.8285 231.5861 0 -1090.0125983 4.997E-9 2.206E-5 -24.1675345,14.1627063,10.0048282,-4.0515306,3.8232356,1.741774 C01 [X(C20H25Br1O4)] 0.8187179 2.1751465 -1.1053205 @ 0.000009304 0.000011212 0.000035304 0.000004967 0.000041222 -0.000065255 0.000071117 -0.000060208 0.000012421 0.000005180 0.000020942 0.000012002 -0.000033275 -0.000011741 0.000044454 0.000062647 -0.000023239 -0.000026133 -0.000041921 0.000025084 0.000031459 -0.000089933 -0.000017070 0.000018699 0.000024093 -0.000015299 -0.000019356 0.000033295 -0.000002968 0.000008255 -0.000038753 0.000000519 0.000004542 0.000008128 -0.000006614 0.000007207 -0.000009455 0.000003365 0.000013801 0.000025468 -0.000002877 -0.000012252 -0.000022574 0.000064383 -0.000015095 -0.000008510 0.000014340 -0.000050444 -0.000015288 0.000039967 -0.000011569 -0.000013841 0.000003879 0.000006591 0.000013903 -0.000015967 0.000013026 -0.000019361 -0.000002993 0.000001208 0.000054577 -0.000016475 0.000003200 0.000031951 0.000018143 0.000006314 -0.000051859 -0.000021108 -0.000010479 0.000012333 -0.000031746 0.000038875 0.000002540 -0.000053438 -0.000052249 -0.000004015 0.000005341 -0.000009257 0.000000378 -0.000001587 -0.000001815 -0.000007967 0.000004814 0.000000953 -0.000002468 0.000010212 -0.000000389 0.000003308 0.000004130 0.000003158 0.000000638 0.000002221 -0.000002224 -0.000002709 0.000003995 0.000005355 0.000004842 0.000005465 -0.000005548 0.000004017 -0.000009499 -0.000002355 0.000002304 0.000000276 -0.000004062 0.000001377 0.000000334 0.000000382 -0.000005254 -0.000006389 0.000008097 0.000013155 -0.000009116 0.000007551 0.000013868 -0.000002287 -0.000001294 0.000002037 -0.000006021 -0.000003855 0.000008795 -0.000009286 -0.000005332 0.000000481 -0.000005059 -0.000009843 0.000003482 -0.000002530 -0.000005381 -0.000001980 0.000008523 0.000002721 -0.000000467 0.000002440 0.000001156 -0.000004241 0.000006680 0.000012679 -0.000016866 0.000016213 0.000008915 -0.000005838 0.000013137 -0.000003217 -0.000002939 0.000002596 0.000010570 -0.000018672 0.000004084 -0.000001492 384.1155999999997 AuxInfo=1/0/N:19,17,21,14,20,13,16,22,11,25,18,23,12,7,9,6,15,10,24,8,1,4,3,5,2/CRV:8.3,11.3,12.3,17.3,19.3,22.1,23.1,24.1/rA:50BrOO1O1O1CCCCCCCCCC3CCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s8;s9s10;s9;s6;s7;s3s8;s13s15;s14;s12s17;s8;s12;s20;s18;s4s21s22;s2s5;s1s24;s6;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000194199 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H25BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.1155999999997 0 1 AuxInfo=1/0/N:19,17,21,14,20,13,16,22,11,25,18,23,12,7,9,6,15,10,24,8,1,4,3,5,2/CRV:8.3,11.3,12.3,17.3,19.3,22.1,23.1,24.1/rA:50BrOO1O1O1CCCCCCCCCC3CCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s8;s9s10;s9;s6;s7;s3s8;s13s15;s14;s12s17;s8;s12;s20;s18;s4s21s22;s2s5;s1s24;s6;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13740.inp" -scrdir="/scratch/" chk=000194199-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 000194199 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 79 16 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000594 0.000122 0.119002 0.024093 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.271492e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2256.3157558108 301 695 301 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.1155999999997 AuxInfo=1/0/N:19,17,21,14,20,13,16,22,11,25,18,23,12,7,9,6,15,10,24,8,1,4,3,5,2/CRV:8.3,11.3,12.3,17.3,19.3,22.1,23.1,24.1/rA:50BrOO1O1O1CCCCCCCCCC3CCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s8;s9s10;s9;s6;s7;s3s8;s13s15;s14;s12s17;s8;s12;s20;s18;s4s21s22;s2s5;s1s24;s6;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.450110 0.000000 6.141075 3.130758 0.000000 10.299004 8.971143 10.836612 0.000000 3.728135 2.338524 4.230261 8.979202 0.000000 7.162140 3.821091 3.570153 7.848735 5.088237 0.000000 7.341495 4.357989 4.955088 6.512339 5.603942 1.539778 0.000000 5.837636 2.464742 2.505556 8.616253 4.150312 1.564211 2.583147 0.000000 6.483186 3.875750 5.301853 5.601226 4.689449 2.514450 1.562458 3.016399 0.000000 4.772602 1.496989 3.090760 7.968850 2.793307 2.492062 3.013640 1.536071 2.591185 0.000000 4.939486 2.466725 4.602535 6.581581 3.475980 2.929195 2.591468 2.553508 1.556505 1.545316 0.000000 7.052518 5.031022 6.810952 4.278300 5.759802 3.926857 2.593432 4.448573 1.567201 3.968064 2.573939 0.000000 8.285888 4.906240 3.687721 9.056926 6.308415 1.552997 2.686992 2.452287 3.988078 3.792706 4.422026 5.267987 0.000000 8.816921 5.845445 6.132990 6.075538 6.853534 2.567686 1.543263 3.964814 2.541753 4.432807 3.939812 3.027929 3.192226 0.000000 6.489224 3.163345 1.252471 9.962854 4.546143 2.395259 3.821179 1.545972 4.398379 2.623225 3.966366 5.901286 2.476050 4.953055 0.000000 7.993403 4.630248 2.488843 10.251973 5.941283 2.432438 3.897821 2.500409 4.900759 3.830633 4.921826 6.345968 1.556040 4.627621 1.545875 0.000000 9.270602 6.676943 7.462985 4.909937 7.647561 3.927338 2.539942 5.122408 2.983956 5.357882 4.451809 2.601129 4.644895 1.547308 6.304760 6.100767 0.000000 8.575895 6.364003 7.713716 3.657274 7.051075 4.413091 2.963598 5.344537 2.554646 5.141666 3.931183 1.531147 5.502526 2.558224 6.679583 6.798169 1.518038 0.000000 5.725394 2.878603 3.270216 9.113708 5.064998 2.621505 3.149402 1.558721 3.733847 2.565979 3.147038 4.838250 3.081362 4.559988 2.479377 3.231870 5.481449 5.777378 0.000000 6.758291 5.339214 7.534709 3.674698 5.537620 5.089938 3.967809 5.390260 2.576270 4.499492 3.038123 1.552481 6.549948 4.419305 6.805401 7.457829 3.943975 2.551158 5.881658 0.000000 7.897137 6.816419 9.055758 2.452545 6.976139 6.437104 5.156871 6.843456 3.953748 6.024523 4.532721 2.580520 7.818218 5.308085 8.285038 8.849552 4.417693 2.915962 7.212050 1.542606 0.000000 9.457587 7.496176 8.962631 2.402158 7.921030 5.703717 4.305001 6.648349 3.741586 6.310199 5.033367 2.542947 6.783216 3.717967 7.963580 8.077432 2.510883 1.371374 7.125064 2.865438 2.547019 0.000000 9.250630 7.778820 9.643061 1.268777 7.948831 6.660143 5.305061 7.382429 4.374319 6.766039 5.362104 3.012273 7.899532 5.003707 8.757766 9.080587 3.895956 2.512694 7.847235 2.538805 1.527685 1.478155 0.000000 2.921405 1.387976 3.744166 9.363543 1.251982 4.890827 5.438942 3.661736 4.702241 2.458985 3.282153 5.783293 6.018548 6.844769 4.096417 5.600550 7.645696 7.154952 4.255094 5.755269 7.206697 8.151979 8.251790 0.000000 2.028219 2.385129 4.435677 10.584438 2.456896 6.151970 6.719955 4.756987 6.049783 3.782999 4.547111 7.024762 7.139046 8.188247 5.022712 6.568472 8.952219 8.457982 4.990700 6.946324 8.317338 9.458091 9.480413 1.515061 0.000000 7.378687 4.027865 3.634012 7.744301 4.769315 1.116454 2.142184 2.161748 2.656982 2.612348 3.145990 4.138499 2.150184 2.820021 2.645032 2.706708 4.219018 4.559798 3.541696 5.091635 6.468787 5.719036 6.622750 4.839471 6.218488 0.000000 7.273706 4.502408 5.260686 6.822182 6.097475 2.176379 1.111947 2.806829 2.191658 3.399653 2.882017 2.816573 2.997021 2.158986 4.123405 4.217774 2.746744 3.252431 2.770206 4.277606 5.347258 4.618621 5.591202 5.724311 6.845782 3.069678 0.000000 6.915862 4.248084 5.404417 5.501969 4.547558 2.751852 2.160098 3.433916 1.113796 2.876709 2.174155 2.171031 4.202145 2.712908 4.575724 5.017480 3.293024 2.811556 4.483551 2.770557 4.130856 3.773898 4.378739 4.839876 6.296966 2.420493 3.081512 0.000000 5.209590 2.110411 3.094353 8.045539 2.359641 2.774049 3.461408 2.184315 2.928557 1.107790 2.188681 4.364193 4.041842 4.661984 2.799772 3.935404 5.679700 5.419661 3.519615 4.721928 6.261348 6.482391 6.911716 2.507974 3.975832 2.422161 4.112141 2.775710 0.000000 4.561931 2.720717 5.203456 6.331370 3.007337 3.885758 3.537873 3.484608 2.195409 2.154076 1.104005 2.845442 5.410537 4.723575 4.754661 5.813312 5.081530 4.270740 4.140933 2.700785 4.191926 5.150614 5.191858 3.069624 4.333238 3.876326 3.906885 2.463103 2.437292 0.000000 4.645464 2.619809 4.989503 6.830161 4.092197 3.436106 2.938720 2.868348 2.193804 2.174275 1.107613 2.762943 4.776679 4.342264 4.352577 5.317221 4.665555 4.178066 2.869375 3.309031 4.638175 5.304103 5.589997 3.604168 4.594607 3.934918 2.794715 3.090915 3.087165 1.777292 0.000000 6.846763 5.052540 6.978214 4.790925 6.133044 4.215237 2.848971 4.535721 2.170750 4.188664 2.772976 1.116186 5.450072 3.465200 6.060168 6.538352 2.928577 2.144312 4.552368 2.182139 2.938501 3.141108 3.545305 5.938582 7.022780 4.680945 2.619434 3.074661 4.823919 3.183865 2.499556 0.000000 9.254188 5.845164 4.516581 9.040702 7.019822 2.220520 3.091334 3.431203 4.421878 4.617281 5.130875 5.605722 1.103171 3.056885 3.376525 2.219945 4.547200 5.561127 4.160400 6.901854 8.081975 6.739468 7.959935 6.875488 8.074585 2.442755 3.557867 4.449386 4.694590 6.060366 5.587473 5.913429 0.000000 8.493803 5.270269 4.248407 9.291533 6.960878 2.205335 2.910589 2.856784 4.354283 4.295396 4.765371 5.445175 1.105842 3.410302 3.054458 2.211366 4.668399 5.647773 2.896861 6.839083 8.021015 6.963313 8.115087 6.512540 7.514733 3.081585 2.805174 4.797864 4.771832 5.833118 4.876262 5.415627 1.779722 0.000000 9.508297 6.419177 6.271122 6.983917 7.606195 2.821080 2.190142 4.265829 3.511851 5.051882 4.768331 4.039428 2.864805 1.106492 5.038201 4.399935 2.179682 3.498241 4.706918 5.486525 6.327552 4.593934 5.957118 7.508303 8.796130 3.218479 2.507523 3.730832 5.322945 5.651245 5.074157 4.307485 2.532384 2.893758 0.000000 9.104315 6.067255 6.188642 6.034479 6.724038 2.803903 2.180895 4.271890 2.793179 4.582478 4.211986 3.413130 3.461525 1.109210 5.085622 4.736659 2.188908 2.886331 5.173894 4.555415 5.470723 3.819967 5.056598 6.904835 8.333171 2.601562 3.082393 2.496857 4.543277 4.841246 4.847371 4.117535 3.119320 3.969410 1.782510 0.000000 8.568818 5.195377 2.776294 10.564044 6.117634 3.003695 4.491507 3.258153 5.387016 4.345653 5.491257 6.873479 2.220776 5.022760 2.159176 1.106803 6.556575 7.239282 4.240873 7.898374 9.298099 8.440102 9.447076 5.968770 6.993404 2.866073 5.007854 5.278391 4.167002 6.272311 6.050082 7.215027 2.425362 3.078110 4.811527 4.892046 0.000000 8.450696 5.241002 2.852052 11.185199 6.729453 3.364071 4.724420 3.243958 5.821229 4.657162 5.765289 7.209030 2.249819 5.436676 2.190144 1.104987 6.862391 7.654841 3.540296 8.376996 9.748810 8.963088 9.997810 6.250050 7.033625 3.785105 4.845621 6.041930 4.876377 6.694662 6.012168 7.281303 2.855528 2.450720 5.057102 5.656385 1.770606 0.000000 9.303448 6.834312 7.683376 5.407421 8.084456 4.229612 2.812488 5.268199 3.438775 5.640555 4.710384 2.946481 4.806157 2.164092 6.501168 6.291418 1.112487 2.141141 5.303875 4.374985 4.761405 3.112574 4.383430 7.918728 9.115837 4.769659 2.557938 4.025747 6.148605 5.437705 4.667257 2.840101 4.833441 4.571923 2.452022 3.086343 6.896956 6.919535 0.000000 10.338061 7.710664 8.320002 4.880621 8.565587 4.755840 3.507627 6.073666 3.970375 6.346649 5.485306 3.530569 5.293586 2.200116 7.146758 6.781647 1.105065 2.163127 6.491750 4.695380 4.937590 2.609395 4.086243 8.642095 9.985056 4.926740 3.773680 4.081801 6.569280 6.056049 5.755577 3.924716 4.983933 5.337305 2.541878 2.514725 7.131933 7.530621 1.777400 0.000000 4.980730 2.508280 3.141208 9.818797 4.815361 3.556742 4.147852 2.184879 4.481644 2.803201 3.552574 5.556722 4.011442 5.610121 2.767750 3.815390 6.490009 6.648594 1.102257 6.412332 7.764045 7.963704 8.553835 3.810757 4.248733 4.336795 3.788043 5.202070 3.755199 4.376147 3.175329 5.223886 5.110152 3.870484 5.802278 6.175146 4.772312 3.989648 6.303955 7.526021 0.000000 5.715031 3.221243 4.296588 8.373423 5.372834 2.919794 2.866903 2.217951 3.331395 2.839696 2.836738 4.139652 3.601089 4.272391 3.464345 4.114543 4.911316 5.109761 1.102836 5.220116 6.437203 6.434253 7.106396 4.591377 5.344452 3.893758 2.208980 4.273837 3.891899 3.844025 2.264216 3.667089 4.585386 3.286395 4.518169 5.031398 5.108894 4.479659 4.606360 5.967022 1.783864 0.000000 6.715206 3.902820 3.536389 9.749516 6.050110 2.893365 3.522765 2.220396 4.458599 3.532245 4.133829 5.527901 2.770833 4.711657 2.664253 2.927932 5.702804 6.257691 1.104120 6.720747 7.990500 7.627455 8.491992 5.251414 5.921096 3.898039 3.042991 5.181371 4.372998 5.172348 3.869227 5.210472 3.827252 2.281223 4.595783 5.386675 4.026565 2.947159 5.428465 6.630306 1.787959 1.781728 0.000000 6.957567 5.386287 7.394677 3.804897 5.180338 5.077503 4.155808 5.452040 2.697834 4.458365 3.207214 2.175848 6.561767 4.513064 6.729963 7.376410 4.254359 2.930062 6.213110 1.109086 2.173526 3.128160 2.823543 5.627584 6.922357 4.836173 4.717638 2.431750 4.413438 2.710453 3.794812 3.079137 6.826605 7.019783 5.617988 4.378299 7.668745 8.371575 4.908373 4.899976 6.743200 5.718249 7.065002 0.000000 5.768788 4.778597 7.317588 4.546367 4.983905 5.314198 4.348873 5.288822 2.899019 4.226850 2.762015 2.192451 6.815772 5.105976 6.715749 7.565933 4.775485 3.492200 5.656270 1.104643 2.172068 3.921449 3.486203 5.101854 6.153846 5.387076 4.532944 3.249158 4.549526 2.206637 2.851425 2.440064 7.318654 7.073982 6.136502 5.318400 8.068874 8.439793 5.064124 5.630704 6.011492 4.989308 6.595108 1.778862 0.000000 7.990852 7.271788 9.659608 2.601331 7.132240 7.271306 6.089104 7.581276 4.763799 6.599784 5.152395 3.544144 8.708129 6.288366 8.986517 9.649071 5.464737 3.949458 8.011204 2.204235 1.103824 3.442783 2.155151 7.469826 8.519246 7.209100 6.336322 4.810813 6.742644 4.598125 5.304785 3.929323 8.982914 8.974710 7.336713 6.347133 10.048498 10.577781 5.857790 5.936049 8.474559 7.274827 8.856836 2.511674 2.534851 0.000000 7.916122 7.042352 9.390171 2.963988 7.476258 6.770463 5.412392 7.088689 4.353134 6.363098 4.821472 2.867647 8.093495 5.635541 8.594149 9.165386 4.618877 3.243486 7.217950 2.186229 1.110388 2.992370 2.143052 7.538212 8.531030 6.973229 5.373355 4.773708 6.770359 4.593073 4.667831 2.791486 8.428100 8.150505 6.571942 5.994063 9.724193 9.985711 4.702511 5.187498 7.738641 6.327086 7.961382 3.094907 2.500610 1.779291 0.000000 10.527686 8.438264 9.672027 2.625642 8.868978 6.283145 4.919002 7.384906 4.601504 7.182528 5.993294 3.544088 7.194620 4.015546 8.621141 8.563051 2.728056 2.148617 7.877175 3.952561 3.524551 1.097935 2.190193 9.125241 10.462817 6.269759 5.242900 4.551635 7.311095 6.171390 6.285887 4.093098 6.996943 7.355256 4.723819 4.040279 8.868944 9.427087 3.339277 2.357764 8.781087 7.216872 8.272666 4.115282 5.017071 4.322228 3.911911 0.000000 2.550863 3.311443 4.979024 11.190701 2.632771 6.945052 7.577453 5.608178 6.841022 4.583919 5.383027 7.828832 7.921470 8.997052 5.714355 7.246829 9.791500 9.246206 5.989020 7.622036 8.975864 10.183943 10.139840 2.158291 1.096954 6.875887 7.797124 6.952615 4.554249 5.039394 5.550627 7.918419 8.804904 8.384896 9.630117 9.040704 7.541245 7.726449 10.030721 10.794057 5.265937 6.392555 6.894553 7.480420 6.833767 9.078073 9.265594 11.185445 0.000000 2.554209 2.525194 4.031577 11.226334 3.279503 6.130070 6.821385 4.622699 6.385617 3.981833 4.913254 7.434794 6.920824 8.324563 4.707385 6.227393 9.167525 8.832173 4.633918 7.555854 8.949831 9.927922 10.071773 2.177999 1.098087 6.325301 6.840936 6.729227 4.317181 4.928878 4.841681 7.336675 7.914247 7.200719 8.812000 8.550365 6.725444 6.533219 9.242056 10.215265 3.740292 5.111659 5.441277 7.608576 6.799650 9.251887 9.092648 10.905516 1.827770 0.000000 C20H25BrO4 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 0 384.1155999999997 AuxInfo=1/0/N:19,17,21,14,20,13,16,22,11,25,18,23,12,7,9,6,15,10,24,8,1,4,3,5,2/CRV:8.3,11.3,12.3,17.3,19.3,22.1,23.1,24.1/rA:50BrOO1O1O1CCCCCCCCCC3CCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s8;s9s10;s9;s6;s7;s3s8;s13s15;s14;s12s17;s8;s12;s20;s18;s4s21s22;s2s5;s1s24;s6;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2076421 0.1081684 0.0761977 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= 19900 NPrTT= 99820 LenC2= 17433 LenP2D= 54475. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 7.82D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 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= 290 290 290 290 290 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1089.49443979201 -1088.84732229226 0.647117499749 -1088.07396147627 0.773360815988 -1089.80642983897 -1.732468362703 -1089.98422015478 -0.177790315811 -1089.98837935878 -0.004159203991 -1090.01108764272 -0.022708283948 -1090.01211252279 -0.001024880070 -1090.01224954531 -0.000137022517 -1090.01230841541 -0.000058870095 -1090.01232967017 -0.000021254767 -1090.01234030375 -0.000010633581 -1090.01234135194 -0.000001048188 -1090.01234169393 -0.000000341993 -1090.01234172795 -0.000000034018 -1090.01234173756 -0.000000009606 -1090.01234173805 -0.000000000491 -1090.01234173810 -0.000000000049 -1090.01234173809 0.000000000008 -1090.01234174 19 1.075805770216e+03 -7.047184274898e+03 2.625050407133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 294565 IEndB= 294565 NGot= 939524096 MDV= 939337074 LenX= 939337074 LenY= 939246032 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. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523291 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= 770000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 151 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 3.21D+02 9.12D+00. AX will form 151 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.45D+02 2.38D+00. 150 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 3.34D-01 6.73D-02. 150 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.96D-04 1.65D-03. 89 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.00D-08 9.89D-06. 6 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.42D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.28D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 699 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.387 16.517 262.131 -3.546 -0.925 172.102 416.580 42.960 425.266 -22.226 -14.902 357.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10861.700S 2017-10-21T11:54:49.000+02:00 -18.81947 -18.77693 -18.77164 -18.74417 -10.04827 -10.00084 -9.98010 -9.97772 -9.97160 -9.94091 -9.93881 -9.93091 -9.92896 -9.92851 -9.92402 -9.92094 -9.91939 -9.91926 -9.91545 -9.91532 -9.91094 -9.90925 -9.90739 -9.90517 -1.02392 -0.96757 -0.94719 -0.93613 -0.81582 -0.79068 -0.76938 -0.74608 -0.74078 -0.71731 -0.69002 -0.67864 -0.67016 -0.65658 -0.63225 -0.61423 -0.59623 -0.57746 -0.56023 -0.54224 -0.52467 -0.51570 -0.51467 -0.48793 -0.47260 -0.46384 -0.45077 -0.44295 -0.43453 -0.42796 -0.42152 -0.42097 -0.41822 -0.40971 -0.40372 -0.40071 -0.39076 -0.38860 -0.38393 -0.37449 -0.36973 -0.36597 -0.36396 -0.36225 -0.35773 -0.35118 -0.34973 -0.34559 -0.33742 -0.33229 -0.32813 -0.32383 -0.31922 -0.31689 -0.30856 -0.30616 -0.30173 -0.29691 -0.29598 -0.28385 -0.27431 -0.26743 -0.26185 -0.25194 -0.23986 -0.23540 -0.20785 -0.19109 -0.10288 -0.09117 -0.08019 -0.02304 0.00835 0.03346 0.03912 0.04169 0.05074 0.05923 0.06140 0.06777 0.07546 0.07875 0.08472 0.09164 0.09878 0.10198 0.10494 0.11161 0.11578 0.11703 0.12189 0.12358 0.12544 0.13330 0.13490 0.13593 0.14122 0.14288 0.14631 0.14826 0.15393 0.15669 0.16042 0.16458 0.16519 0.17423 0.17813 0.18116 0.18382 0.19017 0.19359 0.19664 0.19931 0.20350 0.20588 0.21299 0.22235 0.22381 0.22854 0.23083 0.23812 0.24107 0.25913 0.26172 0.26774 0.27296 0.27770 0.28008 0.28511 0.29076 0.29496 0.29784 0.30765 0.31083 0.31695 0.32270 0.33157 0.33428 0.34057 0.34347 0.34634 0.35357 0.35920 0.36361 0.36884 0.37210 0.37825 0.39660 0.39754 0.40259 0.40453 0.41860 0.42170 0.42495 0.43176 0.44039 0.44551 0.45311 0.45499 0.45829 0.46287 0.46621 0.46997 0.47458 0.48663 0.48947 0.49926 0.50600 0.50910 0.51340 0.52283 0.52425 0.53171 0.54552 0.55077 0.55550 0.56759 0.57828 0.58175 0.59774 0.60347 0.61603 0.63049 0.64211 0.66230 0.66962 0.68214 0.70601 0.72776 0.73756 0.74453 0.75431 0.79225 0.80156 0.81641 0.82586 0.83469 0.83991 0.84785 0.86110 0.86537 0.87471 0.88079 0.89535 0.89942 0.92161 0.93243 0.93426 0.93865 0.94801 0.96021 0.97869 0.98283 0.98987 1.00239 1.00905 1.01428 1.04646 1.05657 1.06716 1.07676 1.08822 1.09394 1.11153 1.11443 1.12091 1.13515 1.13987 1.15174 1.16341 1.18080 1.19732 1.20168 1.22856 1.24453 1.27232 1.29152 1.30190 1.30554 1.32300 1.34774 1.39330 1.41087 1.46018 1.46200 1.50263 1.57712 1.64153 1.65702 1.69734 1.71361 1.80029 6.23444 22.35310 22.37272 22.44608 22.51854 22.54790 22.56414 22.56957 22.58099 22.58249 22.60556 22.63288 22.64624 22.66121 22.66356 22.67073 22.69232 22.72019 22.72705 22.73654 22.75224 41.51038 41.52900 41.53790 41.56225 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 Br O O O O 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 0.008477 -0.254119 -0.167829 -0.230696 -0.226967 -0.152898 -0.116894 0.249640 -0.085582 -0.094978 -0.560359 -0.256126 -0.543921 -0.485528 0.051120 -0.515993 -0.638721 0.536686 -0.800869 -0.461966 -0.545132 -0.574761 0.178953 0.373841 -0.787633 0.234956 0.230554 0.246404 0.266798 0.255090 0.232486 0.241945 0.238158 0.221854 0.223983 0.222662 0.254258 0.251357 0.221059 0.241347 0.267827 0.229050 0.226728 0.219751 0.229485 0.248404 0.226963 0.258338 0.305308 0.307490 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 Br O O O O C C C C C C C C C C C C C C C C C C C C 0.008477 -0.254119 -0.167829 -0.230696 -0.226967 0.082058 0.113660 0.249640 0.160822 0.171820 -0.072783 -0.014181 -0.083908 -0.038883 0.051120 -0.010378 -0.176315 0.536686 -0.077265 -0.012730 -0.069766 -0.316422 0.178953 0.373841 -0.174834 0.00000 -1.54240289e-02 2.19595975e+00 -1.34114117e+00 2.66387447e+02 1.65166369e+01 2.62131058e+02 -3.54586980e+00 -9.25025815e-01 1.72101561e+02 -15.1606 -8.2422 -0.0005 0.0003 0.0008 1.9464 10.6358 16.4841 26.4061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0547 15.6382 26.2107 35.4400 39.0970 61.9350 79.5000 111.2899 117.7249 122.4453 147.8045 163.0471 177.5110 183.0924 206.3454 219.4479 228.1224 253.6142 265.1163 269.0575 278.1998 290.8102 316.4784 363.9755 390.9250 408.4982 424.0565 439.5161 456.3309 468.6588 479.7350 496.9345 517.7961 532.1542 544.2396 548.7546 567.7172 610.2557 616.5124 630.6061 650.4476 698.7614 710.9499 729.0862 755.8165 810.0241 821.1019 823.6576 828.2320 855.9144 864.8286 884.7873 894.0460 905.2609 910.3166 943.1942 955.0165 965.7117 975.4407 990.8920 998.6520 1011.3925 1016.0821 1035.4052 1044.0856 1061.8276 1068.8843 1075.6175 1085.4911 1091.1591 1106.3695 1114.2699 1126.0258 1128.0584 1148.2329 1161.8146 1166.0339 1178.4709 1190.1870 1202.3785 1208.7741 1217.3169 1224.7705 1227.1087 1233.0755 1241.1024 1257.6219 1267.7519 1276.0626 1277.8472 1288.5305 1289.5358 1293.7461 1315.8481 1318.8472 1324.1128 1329.2882 1333.9559 1339.4868 1345.8968 1348.8882 1355.8216 1359.2078 1373.2663 1384.2036 1428.3522 1428.6764 1442.1503 1451.6191 1463.9555 1468.1705 1469.1936 1473.7336 1486.3520 1486.9448 1588.6037 1630.8985 1631.7342 1656.5071 2901.8068 2904.4948 2936.4183 2943.8006 2955.4556 2971.6133 2974.9019 2980.4212 2993.7306 2998.2688 3002.3188 3008.4784 3013.6056 3039.0544 3043.3786 3049.6271 3058.7287 3064.1932 3068.1784 3075.6408 3085.7677 3088.2448 3104.5904 3122.8436 3183.9754 6.1936 11.4403 11.2458 7.0657 4.1797 5.4142 4.0031 3.0907 5.6756 6.1612 1.8665 2.8793 1.6516 2.6945 3.8767 3.6137 2.9760 3.3638 3.8509 2.8447 3.6892 2.5802 4.0868 3.2784 3.5639 3.7169 3.4590 3.4779 3.2411 4.2444 3.6933 5.7785 2.5873 2.6184 3.9572 2.4062 3.1449 4.7052 3.8439 3.6844 3.8995 3.1522 3.2379 4.7982 2.2893 2.2300 2.0263 1.9557 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