Gaussian 09 GINC-KIMIK2029 CBGUSER 000200422 EM64L-G09RevD.01 5-Nov-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 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,19,22,18,20,10,17,13,21,9,15,14,8,11,16,12,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,13.3,15.3,16.3/rA:48ONNCCCCCCCC3CCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s4;s5;s7;s6s8;s4;s4;s1s7;s2s10;s8;s2s14;s3s11;s3;s12s17;s11;s14;s1s20;s16;s19;s22s23;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s13;s15;s15;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3831.inp" -scrdir="/scratch/" chk=000200422.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 000200422 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 12 21 6 13 15 5 16 17 5 6 10 11 7 25 9 26 8 12 27 9 14 28 29 30 13 31 32 16 19 18 33 34 35 15 20 36 37 22 18 38 39 40 41 23 42 21 43 44 45 24 46 24 47 48 1.4457 1.4449 1.509 1.5056 1.4974 1.5057 1.4243 1.481 1.5718 1.5634 1.5491 1.512 1.5467 1.1152 1.5323 1.1195 1.5403 1.5351 1.1242 1.5427 1.5153 1.1148 1.106 1.1056 1.5396 1.1025 1.1042 1.4394 1.3787 1.5396 1.1134 1.1103 1.1062 1.5145 1.3392 1.1111 1.1177 1.391 1.542 1.1101 1.119 1.1092 1.1063 1.4114 1.0879 1.4999 1.0897 1.1056 1.1089 1.4067 1.0836 1.3921 1.0864 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 12 6 6 13 5 5 16 5 5 5 6 6 10 3 3 3 4 4 7 2 2 2 4 4 9 5 5 5 8 8 12 7 7 7 9 9 14 6 6 6 8 8 29 4 4 4 13 13 31 4 4 16 1 1 1 7 7 18 2 2 2 10 10 34 8 8 15 2 2 2 14 14 36 3 3 11 3 3 3 18 18 38 12 12 12 17 17 40 11 11 23 14 14 21 1 1 1 20 20 44 16 16 24 19 19 24 22 22 23 1 2 2 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 13 15 15 16 17 17 6 10 11 10 11 11 4 7 25 7 25 25 4 9 26 9 26 26 8 12 27 12 27 27 9 14 28 14 28 28 8 29 30 29 30 30 13 31 32 31 32 32 16 19 19 7 18 33 18 33 33 10 34 35 34 35 35 15 20 20 14 36 37 36 37 37 11 22 22 18 38 39 38 39 39 17 40 41 40 41 41 23 42 42 21 43 43 20 44 45 44 45 45 24 46 46 24 47 47 23 48 48 115.3777 106.5676 113.3891 113.245 106.1368 114.9048 123.8013 114.3419 109.7676 101.2873 102.0067 117.8064 111.8265 103.6559 109.4716 108.7459 111.6714 112.6918 110.3369 106.4148 110.6478 105.8472 114.8966 108.7233 109.8744 109.2773 109.7523 108.4167 115.5505 107.2955 106.2801 105.4078 111.1614 110.3739 110.6771 110.1061 109.0783 108.2038 110.3773 110.3192 111.2275 110.9828 105.7402 105.4282 111.7403 110.3247 112.4109 111.2066 105.8283 109.4739 130.4801 120.0 112.7735 105.0077 107.7789 109.6356 110.8736 110.6155 108.1889 106.388 112.6663 111.2579 111.1807 107.0855 115.2661 122.9603 121.7546 115.3689 109.1777 105.9096 111.4952 108.8057 105.4738 109.4345 129.3357 121.028 115.9371 109.5908 105.336 109.9907 108.3728 107.1722 113.9592 108.7435 108.7404 108.4815 110.1251 106.5198 119.017 121.0665 119.9165 124.8409 121.0092 114.1328 112.8574 109.9486 100.6027 111.8551 111.6656 109.3441 117.8428 121.5805 120.5739 120.6582 119.2304 120.1108 121.4501 118.803 119.7468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 21 21 21 12 12 12 13 13 13 15 15 15 6 6 6 15 15 15 6 6 6 13 13 13 16 16 16 17 17 17 5 5 17 17 5 5 5 16 16 16 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 6 6 6 11 11 11 5 5 6 6 10 10 3 3 3 4 4 4 25 25 25 2 2 2 4 4 4 26 26 26 5 5 5 12 12 12 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 14 14 14 28 28 28 7 7 9 9 28 28 4 4 4 31 31 31 32 32 32 4 4 19 19 4 4 16 16 1 1 1 7 7 7 33 33 33 8 8 8 20 20 20 8 8 15 15 3 3 11 11 3 3 3 38 38 38 39 39 39 11 11 42 42 14 14 14 43 43 43 16 16 46 46 19 19 47 47 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 12 12 12 21 21 21 6 6 6 6 6 6 13 13 13 13 13 13 15 15 15 15 15 15 5 5 5 5 5 5 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 22 22 22 22 18 18 18 18 18 18 18 18 18 23 23 23 23 21 21 21 21 21 21 24 24 24 24 24 24 24 24 7 18 33 20 44 45 4 9 26 4 9 26 10 34 35 10 34 35 14 36 37 14 36 37 4 7 25 4 7 25 11 22 11 22 18 38 39 18 38 39 3 7 25 3 7 25 3 7 25 2 9 26 2 9 26 2 9 26 13 31 32 13 31 32 13 31 32 16 19 16 19 16 19 8 12 27 8 12 27 8 12 27 8 29 30 8 29 30 8 29 30 9 14 28 9 14 28 9 14 28 1 18 33 1 18 33 1 18 33 6 29 30 6 29 30 6 29 30 15 20 15 20 15 20 2 34 35 2 34 35 2 34 35 3 22 3 22 23 42 23 42 17 40 41 17 40 41 17 40 41 2 36 37 2 36 37 21 43 21 43 24 46 24 46 12 40 41 12 40 41 12 40 41 24 47 24 47 1 44 45 1 44 45 23 48 23 48 22 48 22 48 -70.3166 170.3514 52.3965 81.2382 -44.4074 -159.6497 -23.8977 -149.3488 91.664 101.3626 -24.0885 -143.0757 4.3122 -115.3196 127.6354 -121.0358 119.3324 2.2874 -31.7666 -158.2275 88.6398 89.8275 -36.6334 -149.7661 31.5665 -87.707 151.6784 172.1761 52.9025 -67.7121 -22.1103 163.1008 -158.2685 26.9426 -42.1435 -167.3566 77.647 90.6677 -34.5454 -149.5418 -156.1407 -38.387 86.4683 89.9553 -152.2909 -27.4356 -28.378 89.3757 -145.769 -84.7772 38.0423 161.6177 33.6292 156.4487 -79.9759 156.4422 -80.7383 42.8371 91.2875 -31.1128 -148.5542 -30.3282 -152.7285 89.8301 -157.1213 80.4784 -36.963 16.2134 -166.3084 141.6948 -40.8269 -100.6231 76.8551 169.9363 -62.3962 53.294 55.7344 -176.598 -60.9079 -70.4222 57.2454 172.9355 67.4562 -54.4645 -170.9603 -53.0624 -174.9831 68.5211 -176.0234 62.0559 -54.4399 -71.2973 48.6651 169.8395 164.3672 -75.6704 45.504 46.054 166.0164 -72.8092 -56.3216 60.2918 -177.2866 67.7663 -175.6204 -53.1987 -173.3585 -56.7452 65.6765 68.6073 -169.9959 -52.5661 -51.6742 69.7227 -172.8475 -172.351 -50.9542 66.4756 -119.8869 58.5499 -3.1041 175.3328 118.1821 -63.3811 16.9694 133.4879 -107.248 138.9376 -104.5439 14.7202 -102.6067 13.9119 133.1759 2.974 178.2717 -174.8113 0.4863 -177.9214 2.0686 -0.6668 179.3232 72.9691 -48.1691 -163.7766 -48.4406 -169.5788 74.8137 -171.0158 67.846 -47.7615 47.0757 172.3485 -71.7376 -131.3818 -6.109 109.8049 -1.2162 -179.6206 177.1212 -1.2831 173.9954 -5.3956 -0.2681 -179.6591 39.7015 160.9854 -82.7968 164.71 -74.0062 42.2116 -78.4261 42.8577 159.0755 0.6617 -179.5967 -179.3284 0.4132 -60.7236 63.8871 -173.2007 117.7778 -117.6115 5.3007 0.2595 -179.8398 179.657 -0.4424 -0.4601 179.6402 179.8006 -0.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 17134 LenP2D= 55750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.13D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00495 0.00672 0.01084 0.01122 0.01214 0.01261 0.01386 0.01438 0.01516 0.01580 0.01736 0.02033 0.02080 0.02091 0.02117 0.02126 0.02161 0.02210 0.02228 0.02386 0.02502 0.02894 0.02980 0.03273 0.03525 0.03627 0.03968 0.04038 0.04274 0.04440 0.04596 0.04679 0.04817 0.04918 0.04951 0.05090 0.05302 0.05473 0.05574 0.05739 0.05840 0.05906 0.06011 0.06123 0.06421 0.06568 0.06749 0.06933 0.07050 0.07284 0.07549 0.07706 0.07862 0.08178 0.08196 0.08598 0.08712 0.08924 0.09381 0.09628 0.09864 0.09935 0.10294 0.11103 0.11880 0.12209 0.12481 0.12767 0.13685 0.15707 0.15816 0.15980 0.15994 0.16000 0.16028 0.16041 0.17032 0.17426 0.18280 0.20522 0.21866 0.21989 0.22346 0.22679 0.23104 0.24146 0.24437 0.24559 0.26104 0.26298 0.26531 0.26866 0.27057 0.27799 0.28056 0.28624 0.29496 0.29784 0.30176 0.30839 0.31168 0.31429 0.31613 0.31647 0.31743 0.31810 0.32097 0.32191 0.32242 0.32497 0.32562 0.32616 0.32702 0.32751 0.32841 0.33037 0.33050 0.33072 0.33174 0.33235 0.33390 0.33459 0.34829 0.34848 0.35033 0.35187 0.35288 0.35587 0.37205 0.37874 0.39310 0.41383 0.43564 0.45740 0.46205 0.48412 0.55115 RFO step: Lambda=-2.81989706D-07. 1 2 0.00085719 0.00000057 0.00000199 0.00000195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 A107 A108 A109 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 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 2.79321 2.80661 2.85872 2.83274 2.83127 2.81457 2.65974 2.78024 2.95729 2.95961 2.95098 2.88694 2.93160 2.08481 2.91194 2.09637 2.93550 2.92270 2.10058 2.92883 2.90608 2.10042 2.08926 2.08929 2.92679 2.08480 2.08922 2.70923 2.64836 2.91820 2.10929 2.09047 2.10331 2.88600 2.57481 2.08705 2.09382 2.67092 2.94461 2.08614 2.09011 2.08952 2.09202 2.68905 2.07305 2.87306 2.07706 2.10646 2.08345 2.67969 2.07009 2.67284 2.06952 2.07228 1.97489 1.89401 1.99732 2.00366 1.88338 2.01964 2.21439 1.98087 1.92545 1.76325 1.74821 2.07542 1.97664 1.81269 1.89555 1.91450 1.97112 1.96743 1.89953 1.83307 1.92426 1.90167 2.01044 1.88106 1.90966 1.92845 1.91082 1.87047 2.04872 1.85370 1.84094 1.84945 1.96815 1.89513 1.91623 1.92335 1.91067 1.88921 1.91208 1.91461 1.95542 1.92469 1.86777 1.80349 1.95566 1.90715 1.97057 1.93905 1.88714 1.89859 2.28254 2.09918 1.97577 1.87118 1.88504 1.91092 1.90645 1.91359 1.83789 1.93716 1.93661 1.95349 1.92422 1.87549 1.99055 2.14138 2.14692 1.95176 1.88570 1.89671 1.93870 1.92682 1.86116 1.91574 2.25995 2.10688 1.96873 1.91041 1.88596 1.92544 1.89444 1.87611 1.96009 1.90575 1.88715 1.91060 1.91444 1.88418 2.08552 2.10440 2.09326 2.16808 2.07646 2.03833 1.99998 1.88995 1.82012 1.93326 1.92542 1.88919 2.06363 2.12090 2.09865 2.09150 2.09656 2.09512 2.11955 2.07787 2.08576 -1.19993 2.97407 0.91322 1.42357 -0.74392 -2.75296 -0.31277 -2.48859 1.69861 1.95008 -0.22573 -2.32172 -0.14861 -2.26586 1.93322 -2.40795 1.75798 -0.32612 -0.76420 -2.90299 1.36720 1.44300 -0.69580 -2.70879 0.49604 -1.60599 2.60310 3.09358 0.99154 -1.08255 -0.29837 2.88115 -2.81759 0.36193 -0.86912 -3.01991 1.22515 1.60919 -0.54159 -2.57971 -2.72522 -0.67500 1.48693 1.61226 -2.62071 -0.45877 -0.48337 1.56685 -2.55440 -1.41700 0.70339 2.84056 0.63477 2.75516 -1.39086 2.79661 -1.36619 0.77098 1.37146 -0.75506 -2.84622 -0.72098 -2.84750 1.34452 -2.94993 1.20674 -0.88443 0.32555 -2.89922 2.50484 -0.71993 -1.73319 1.32523 2.93633 -1.06447 0.92395 0.93548 -3.06532 -1.07690 -1.26336 1.01902 3.00744 1.11334 -1.02354 -3.06897 -0.95691 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0.00024 -0.00023 0.00011 0.00010 0.00006 0.00011 -0.00024 0.00005 -0.00010 0.00012 0.00000 0.00002 -0.00001 0.00030 -0.00024 -0.00005 0.00020 0.00002 0.00001 -0.00005 -0.00022 0.00003 0.00002 0.00009 -0.00011 -0.00005 0.00003 0.00003 0.00004 -0.00007 0.00002 0.00002 0.00019 0.00026 -0.00052 -0.00062 -0.00068 0.00153 0.00150 0.00138 -0.00046 -0.00049 -0.00061 -0.00202 -0.00201 -0.00203 -0.00026 -0.00025 -0.00027 0.00016 0.00024 0.00030 -0.00172 -0.00164 -0.00158 -0.00098 -0.00131 -0.00099 0.00077 0.00043 0.00075 0.00125 0.00047 -0.00058 -0.00136 -0.00018 0.00024 -0.00005 0.00184 0.00226 0.00196 0.00084 0.00090 0.00065 0.00053 0.00058 0.00033 0.00043 0.00048 0.00023 -0.00082 -0.00064 -0.00035 -0.00045 -0.00028 0.00002 -0.00070 -0.00053 -0.00023 -0.00048 -0.00046 -0.00050 -0.00087 -0.00085 -0.00089 -0.00032 -0.00030 -0.00034 0.00030 -0.00009 0.00036 -0.00003 0.00005 -0.00034 -0.00044 -0.00030 -0.00030 -0.00066 -0.00052 -0.00052 -0.00048 -0.00034 -0.00034 0.00015 0.00016 0.00004 -0.00005 -0.00004 -0.00016 -0.00018 -0.00017 -0.00030 0.00007 0.00018 0.00021 0.00018 0.00029 0.00032 0.00007 0.00018 0.00022 0.00034 0.00023 0.00015 0.00030 0.00018 0.00010 0.00031 0.00019 0.00012 0.00047 0.00051 0.00046 0.00045 0.00049 0.00044 0.00033 0.00037 0.00032 -0.00085 -0.00070 -0.00090 -0.00075 -0.00084 -0.00069 0.00168 0.00130 0.00183 0.00145 0.00106 0.00160 0.00167 0.00128 0.00181 -0.00098 -0.00028 -0.00063 0.00007 0.00045 0.00034 0.00001 -0.00010 -0.00026 -0.00043 -0.00051 -0.00017 -0.00035 -0.00042 -0.00023 -0.00041 -0.00048 0.00071 0.00034 0.00120 0.00055 0.00017 0.00103 0.00017 -0.00046 0.00034 -0.00028 0.00074 0.00079 -0.00011 -0.00006 0.00003 0.00023 0.00036 -0.00023 -0.00002 0.00010 -0.00017 0.00004 0.00016 -0.00005 -0.00008 0.00007 0.00003 0.00040 0.00055 0.00042 0.00101 0.00116 0.00103 0.00008 0.00006 0.00003 0.00001 0.00000 0.00002 0.00004 0.00005 2.79324 2.80650 2.85987 2.83345 2.83211 2.81436 2.65948 2.77998 2.95706 2.95922 2.95114 2.88721 2.93162 2.08486 2.91188 2.09622 2.93525 2.92280 2.10060 2.92885 2.90615 2.10044 2.08920 2.08931 2.92643 2.08481 2.08920 2.70919 2.64840 2.91821 2.10931 2.09039 2.10323 2.88574 2.57486 2.08704 2.09364 2.67102 2.94478 2.08613 2.09009 2.08951 2.09200 2.68904 2.07306 2.87310 2.07710 2.10650 2.08344 2.67966 2.07011 2.67290 2.06952 2.07229 1.97489 1.89356 1.99685 2.00277 1.88372 2.01982 2.21494 1.98112 1.92565 1.76328 1.74824 2.07495 1.97663 1.81280 1.89541 1.91467 1.97141 1.96729 1.89926 1.83322 1.92436 1.90120 2.01034 1.88105 1.90995 1.92839 1.91062 1.87056 2.04898 1.85357 1.84098 1.84932 1.96817 1.89509 1.91638 1.92330 1.91072 1.88921 1.91213 1.91468 1.95539 1.92457 1.86782 1.80338 1.95547 1.90721 1.97069 1.93906 1.88724 1.89849 2.28253 2.09927 1.97577 1.87115 1.88511 1.91079 1.90661 1.91352 1.83777 1.93681 1.93650 1.95371 1.92432 1.87574 1.99064 2.14146 2.14675 1.95170 1.88535 1.89610 1.93886 1.92729 1.86153 1.91578 2.26003 2.10680 1.96846 1.91049 1.88620 1.92521 1.89454 1.87621 1.96015 1.90585 1.88691 1.91065 1.91434 1.88431 2.08552 2.10442 2.09325 2.16839 2.07622 2.03828 2.00019 1.88997 1.82013 1.93321 1.92519 1.88922 2.06366 2.12099 2.09854 2.09145 2.09659 2.09515 2.11960 2.07781 2.08578 -1.19991 2.97426 0.91348 1.42305 -0.74455 -2.75364 -0.31124 -2.48709 1.69999 1.94963 -0.22622 -2.32233 -0.15064 -2.26788 1.93119 -2.40821 1.75773 -0.32639 -0.76404 -2.90275 1.36750 1.44128 -0.69743 -2.71037 0.49506 -1.60731 2.60211 3.09435 0.99198 -1.08179 -0.29712 2.88162 -2.81817 0.36057 -0.86930 -3.01967 1.22510 1.61103 -0.53933 -2.57775 -2.72437 -0.67411 1.48758 1.61279 -2.62012 -0.45844 -0.48293 1.56733 -2.55417 -1.41781 0.70275 2.84021 0.63432 2.75488 -1.39084 2.79591 -1.36672 0.77075 1.37098 -0.75551 -2.84672 -0.72185 -2.84835 1.34364 -2.95025 1.20644 -0.88477 0.32585 -2.89931 2.50520 -0.71996 -1.73314 1.32488 2.93589 -1.06476 0.92364 0.93482 -3.06584 -1.07743 -1.26384 1.01869 3.00710 1.11348 -1.02339 -3.06894 -0.95696 -3.09383 1.14380 -3.07887 1.06745 -0.97811 -1.18092 0.91591 3.03656 2.89488 -1.29147 0.82917 0.84196 2.93880 -1.22375 -1.03895 1.04746 -3.14016 1.17709 -3.01967 -0.92411 -3.04640 -0.95998 1.13558 1.16793 -3.00502 -0.92665 -0.96236 1.14788 -3.05694 -3.06836 -0.95813 1.12024 -2.08031 0.96410 -0.02248 3.02193 2.09112 -1.14766 0.55412 2.66031 -1.53579 2.67035 -1.50665 0.58045 -1.48906 0.61712 2.70421 -0.03482 3.07343 -3.10315 0.00510 -3.06367 0.07930 -0.01372 3.12925 1.23672 -0.88608 -2.93203 -0.91293 -3.03573 1.20151 -3.00425 1.15613 -0.88981 0.90368 3.01157 -1.20988 -2.14039 -0.03251 2.02923 0.01522 -3.09923 3.05097 -0.06349 3.10423 -0.03635 0.00329 -3.13729 0.81327 2.93333 -1.28535 2.95543 -1.20770 0.85681 -1.27632 0.84374 2.90825 0.01400 -3.13027 -3.12895 0.00996 -1.09545 1.04900 3.14029 2.01955 -2.11919 -0.02790 -0.00296 3.13646 3.13763 -0.00613 -0.00566 3.13811 3.13861 -0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000017 0.005080 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.961833e-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 R54 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 12 21 6 13 15 5 16 17 5 6 10 11 7 25 9 26 8 12 27 9 14 28 29 30 13 31 32 16 19 18 33 34 35 15 20 36 37 22 18 38 39 40 41 23 42 21 43 44 45 24 46 24 47 48 1.4781 1.4852 1.5128 1.499 1.4982 1.4894 1.4075 1.4712 1.5649 1.5662 1.5616 1.5277 1.5513 1.1032 1.5409 1.1094 1.5534 1.5466 1.1116 1.5499 1.5378 1.1115 1.1056 1.1056 1.5488 1.1032 1.1056 1.4337 1.4015 1.5442 1.1162 1.1062 1.113 1.5272 1.3625 1.1044 1.108 1.4134 1.5582 1.1039 1.106 1.1057 1.107 1.423 1.097 1.5204 1.0991 1.1147 1.1025 1.418 1.0954 1.4144 1.0951 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 12 6 6 13 5 5 16 5 5 5 6 6 10 3 3 3 4 4 7 2 2 2 4 4 9 5 5 5 8 8 12 7 7 7 9 9 14 6 6 6 8 8 29 4 4 4 13 13 31 4 4 16 1 1 1 7 7 18 2 2 2 10 10 34 8 8 15 2 2 2 14 14 36 3 3 11 3 3 3 18 18 38 12 12 12 17 17 40 11 11 23 14 14 21 1 1 1 20 20 44 16 16 24 19 19 24 22 22 23 1 2 2 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 13 15 15 16 17 17 6 10 11 10 11 11 4 7 25 7 25 25 4 9 26 9 26 26 8 12 27 12 27 27 9 14 28 14 28 28 8 29 30 29 30 30 13 31 32 31 32 32 16 19 19 7 18 33 18 33 33 10 34 35 34 35 35 15 20 20 14 36 37 36 37 37 11 22 22 18 38 39 38 39 39 17 40 41 40 41 41 23 42 42 21 43 43 20 44 45 44 45 45 24 46 46 24 47 47 23 48 48 113.1529 108.519 114.438 114.8011 107.9097 115.7171 126.875 113.4953 110.3201 101.0266 100.1648 118.9129 113.2531 103.8593 108.6071 109.693 112.9366 112.7257 108.8351 105.0273 110.2518 108.9577 115.1899 107.7768 109.4155 110.4922 109.4817 107.1698 117.3831 106.2093 105.4781 105.9654 112.7669 108.583 109.7917 110.1996 109.4735 108.2437 109.5543 109.6992 112.0374 110.2768 107.0155 103.3324 112.051 109.2714 112.9056 111.0991 108.1254 108.7813 130.7798 120.2743 113.203 107.2106 108.005 109.4875 109.2317 109.6409 105.3035 110.9911 110.9595 111.9269 110.2498 107.4576 114.0499 122.6919 123.0093 111.8279 108.0424 108.6732 111.0794 110.3985 106.6368 109.7639 129.4857 120.7156 112.7999 109.4582 108.0576 110.3196 108.5433 107.4929 112.305 109.1912 108.1257 109.4696 109.6891 107.9557 119.4917 120.5731 119.9352 124.2219 118.9725 116.7877 114.5906 108.2861 104.2854 110.7676 110.3182 108.2427 118.2375 121.5184 120.244 119.8343 120.1241 120.0414 121.4414 119.0535 119.505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 21 21 21 12 12 12 13 13 13 15 15 15 6 6 6 15 15 15 6 6 6 13 13 13 16 16 16 17 17 17 5 5 17 17 5 5 5 16 16 16 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 6 6 6 11 11 11 5 5 6 6 10 10 3 3 3 4 4 4 25 25 25 2 2 2 4 4 4 26 26 26 5 5 5 12 12 12 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 14 14 14 28 28 28 7 7 9 9 28 28 4 4 4 31 31 31 32 32 32 4 4 19 19 4 4 16 16 1 1 1 7 7 7 33 33 33 8 8 8 20 20 20 8 8 15 15 3 3 11 11 3 3 3 38 38 38 39 39 39 11 11 42 42 14 14 14 43 43 43 16 16 46 46 19 19 47 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 12 12 12 21 21 21 6 6 6 6 6 6 13 13 13 13 13 13 15 15 15 15 15 15 5 5 5 5 5 5 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 22 22 22 22 18 18 18 18 18 18 18 18 18 23 23 23 23 21 21 21 21 21 21 24 24 24 24 24 24 24 7 18 33 20 44 45 4 9 26 4 9 26 10 34 35 10 34 35 14 36 37 14 36 37 4 7 25 4 7 25 11 22 11 22 18 38 39 18 38 39 3 7 25 3 7 25 3 7 25 2 9 26 2 9 26 2 9 26 13 31 32 13 31 32 13 31 32 16 19 16 19 16 19 8 12 27 8 12 27 8 12 27 8 29 30 8 29 30 8 29 30 9 14 28 9 14 28 9 14 28 1 18 33 1 18 33 1 18 33 6 29 30 6 29 30 6 29 30 15 20 15 20 15 20 2 34 35 2 34 35 2 34 35 3 22 3 22 23 42 23 42 17 40 41 17 40 41 17 40 41 2 36 37 2 36 37 21 43 21 43 24 46 24 46 12 40 41 12 40 41 12 40 41 24 47 24 47 1 44 45 1 44 45 23 48 23 48 22 48 22 -68.7507 170.4019 52.3238 81.5644 -42.6236 -157.7333 -17.9205 -142.5856 97.3231 111.7316 -12.9336 -133.0248 -8.515 -129.8244 110.7651 -137.9655 100.725 -18.6854 -43.7854 -166.3292 78.3346 82.6776 -39.8663 -155.2024 28.4211 -92.0166 149.1467 177.249 56.8113 -62.0254 -17.0951 165.0775 -161.4358 20.7368 -49.7971 -173.0282 70.1962 92.2001 -31.0311 -147.8067 -156.1436 -38.6749 85.1949 92.3759 -150.1554 -26.2856 -27.695 89.7737 -146.3565 -81.188 40.3013 162.7519 36.3695 157.8588 -79.6905 160.234 -78.2768 44.1739 78.579 -43.2616 -163.0765 -41.309 -163.1495 77.0356 -169.0185 69.1409 -50.674 18.6524 -166.1132 143.5168 -41.2488 -99.3045 75.9299 168.2394 -60.9895 52.9382 53.5992 -175.6297 -61.702 -72.3853 58.3858 172.3134 63.7895 -58.6447 -175.8393 -54.8271 -177.2613 65.5441 -176.3957 61.1701 -56.0245 -67.6652 52.468 173.9698 165.8544 -74.0124 47.4894 48.237 168.3703 -70.1279 -59.5473 60.0023 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:23,24,19,22,18,20,10,17,13,21,9,15,14,8,11,16,12,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,13.3,15.3,16.3/rA:48ONNCCCCCCCC3CCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s4;s5;s7;s6s8;s4;s4;s1s7;s2s10;s8;s2s14;s3s11;s3;s12s17;s11;s14;s1s20;s16;s19;s22s23;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s13;s15;s15;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.140362 0.000000 3.506554 4.616551 0.000000 4.421053 2.460630 2.419812 0.000000 2.931716 3.275111 1.505746 1.571835 0.000000 4.941096 1.508971 3.820483 1.563441 2.634550 0.000000 2.482907 3.752290 2.492447 2.580427 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6.052604 5.240709 4.115276 3.522658 6.205154 6.070044 7.033392 2.746666 1.103940 2.200321 5.191275 6.088516 5.522576 2.874866 5.259387 4.281368 3.807581 6.545324 3.872940 5.972948 7.148061 5.893194 4.745616 5.962526 4.353686 7.164461 5.936333 7.569055 7.881912 0.000000 2.829334 5.795060 2.096822 4.182483 2.829084 5.439801 3.449849 4.811635 5.699512 4.648150 4.408958 2.915637 5.254626 5.022259 6.011176 3.383161 1.106038 2.178887 5.725176 4.767225 4.230562 4.111641 6.187084 5.504142 2.667661 6.309311 3.935967 5.428127 6.729939 5.866978 4.086792 5.583513 3.930421 6.195791 4.719750 6.352380 6.967195 1.782144 0.000000 2.591790 6.873973 3.453602 5.400608 3.923416 6.297906 3.481177 4.802394 5.938221 6.363698 5.494115 2.174839 6.812491 5.390352 6.744262 4.455091 2.190714 1.105727 6.706795 5.055509 3.954383 4.939852 7.038511 6.264459 4.060716 7.208283 3.693333 4.918946 6.890177 5.888931 6.104471 7.296816 2.554119 7.871995 6.312303 7.263058 7.476631 2.593931 2.434076 0.000000 3.378816 6.386596 2.896097 4.627566 3.448881 5.462836 2.812245 4.220690 5.002903 5.879021 4.377472 2.161931 6.540800 5.249862 6.476830 3.402080 2.194533 1.107047 5.399719 5.370081 4.592123 3.747923 5.618963 4.900631 4.058840 6.209274 2.481581 4.341380 5.993227 4.667361 5.819576 6.650247 2.437937 7.630551 6.327912 7.218295 7.077371 2.470202 3.086185 1.789670 0.000000 7.221701 4.364411 4.498680 2.966013 4.324827 3.156087 4.921326 5.161797 3.998838 3.544248 2.175192 6.332962 4.626617 5.947519 5.653660 3.458029 5.896138 6.476849 1.097010 7.088422 7.753288 3.959093 2.187757 3.448546 5.173449 2.459377 4.485863 5.966456 4.583442 3.640608 4.221590 3.023748 6.939622 5.112861 5.511446 6.472234 5.934677 6.203909 6.576932 7.570178 6.274966 0.000000 3.297052 3.880161 5.501620 4.973303 4.246089 4.731529 4.138492 3.537652 4.642787 5.101298 6.380126 4.233586 4.034350 2.124951 2.746424 6.586760 5.735072 5.528045 7.594790 1.099131 2.241836 7.945843 8.804189 8.943593 3.467369 5.756562 5.211230 3.924163 4.877330 5.602364 5.350380 6.073704 4.624384 4.668229 3.228764 2.410486 3.456850 6.829530 5.350386 5.879379 6.352312 7.749950 0.000000 2.118310 5.355437 5.230987 5.488086 4.310413 5.387142 3.276160 3.042873 4.572069 6.346640 6.438441 2.586119 5.857511 2.894206 4.364588 6.281642 4.974083 3.984261 7.655087 2.180791 1.114692 7.395137 8.593778 8.469697 4.047391 6.441698 4.072758 2.678171 4.971339 5.079954 6.584153 7.346811 2.273013 6.804870 5.263475 4.734793 4.772697 5.974901 4.922390 4.121787 4.584415 8.037504 2.988317 0.000000 2.056559 5.667264 5.442350 5.889095 4.616702 6.028486 4.134753 4.129507 5.623819 6.364515 6.976282 3.338303 5.756609 3.434242 4.704089 6.713085 5.051782 4.439799 8.309843 2.165893 1.102515 7.871245 9.275403 9.072367 3.950299 7.133992 5.126891 4.152897 6.088208 6.285311 6.372351 7.443405 3.498823 6.590983 4.889971 4.697493 5.362746 6.056081 4.605270 4.369972 5.335783 8.732990 2.399305 1.796529 0.000000 5.951356 7.024783 2.885323 4.600517 4.257694 5.944139 4.790538 6.208233 6.265464 5.404355 3.475995 5.027066 6.729245 7.129070 7.811683 2.194649 3.037037 3.909145 3.957501 7.545225 7.261285 1.095446 3.459296 2.185323 5.015202 6.250190 4.299500 6.798730 7.340775 5.800995 5.071285 5.728541 5.733612 7.595536 6.841567 8.508818 8.524767 2.347397 3.907269 4.581962 3.563703 5.054423 8.353054 7.599075 7.987837 0.000000 8.508361 6.741325 5.310150 4.835925 5.780819 5.439749 6.303682 6.958933 6.006763 5.485295 3.432966 7.425696 6.829898 7.975284 7.960919 3.919891 6.426645 7.075017 2.188248 8.988314 9.341546 3.458177 1.095141 2.179632 6.741440 4.913980 5.584800 7.624107 6.704337 5.337052 5.786132 5.017500 7.986242 7.361742 7.573496 8.803519 8.293714 6.301673 7.277874 8.080901 6.601006 2.520057 9.753915 9.566440 10.308139 4.356541 0.000000 7.991217 7.760415 4.705136 5.417041 5.739854 6.479695 6.240006 7.357443 6.888401 6.174606 3.913205 6.899782 7.630210 8.426765 8.803962 3.423062 5.337007 6.057101 3.446615 9.155032 9.128541 2.173398 2.175053 1.096601 6.664715 6.352505 5.500335 7.950479 7.814910 6.202858 6.096764 6.059118 7.485714 8.339510 8.075445 9.607896 9.332017 4.820304 6.236585 6.865936 5.499594 4.351109 9.981042 9.373741 9.988666 2.502364 2.502747 0.000000 0.4083584 0.2572957 0.1882602 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= 284 284 284 284 284 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 17119 LenP2D= 55600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.63D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 284 284 284 284 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -997.636635697289 -997.743160127704 -0.106524430415 -997.946635573157 -0.203475445453 -997.950025285740 -0.003389712583 -997.967283070588 -0.017257784848 -997.968307150251 -0.001024079663 -997.968402891876 -0.000095741625 -997.968412395904 -0.000009504028 -997.968707743601 -0.000295347696 -997.968707904554 -0.000000160953 -997.968708623915 -0.000000719361 -997.968709228280 -0.000000604365 -997.968709254174 -0.000000025893 -997.968709256206 -0.000000002033 -997.968709256530 -0.000000000324 -997.968709256654 -0.000000000124 -997.968709256561 0.000000000093 -997.968709257 17 9.935009386859e+02 -6.835037282692e+03 2.586751057031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.74917572e-01 -4.31661975e-01 -4.58345866e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005830690 -0.011402056 0.011746529 0.002433191 -0.013067926 0.008458261 -0.001884557 0.002040598 -0.016044519 0.003703493 -0.004506341 0.005253398 -0.002990683 -0.000770181 0.006433684 -0.004686860 0.012496589 -0.002101367 -0.003706626 -0.005061688 -0.005578958 -0.005210682 -0.001248297 -0.009215901 0.003572111 0.004809386 -0.006476958 -0.007407672 0.002753504 0.006788538 0.008665311 -0.018502629 0.000740380 -0.010077893 -0.005901969 0.000308876 0.002163741 0.015931717 0.001856338 -0.002780216 0.016098515 -0.002636153 0.008750392 0.013956570 -0.009427794 0.018255018 0.009892260 0.008723562 0.001877815 0.002025275 0.020281491 -0.001892975 -0.007728079 -0.010700840 -0.005038792 0.007397803 -0.003703390 0.018288105 -0.008953256 0.008630593 0.009716445 -0.007381023 0.008901665 -0.003338678 -0.004767495 0.000933236 -0.006241817 0.011609513 -0.004104602 -0.007966249 -0.009658314 -0.000648429 -0.004918227 0.000416909 -0.007405019 0.000689643 -0.007341308 0.000875423 0.005336284 0.000893871 0.006071313 -0.002705949 -0.000996110 0.001491105 -0.000164910 0.002491192 0.001863683 -0.000240808 -0.001655406 0.001332632 0.000250622 -0.001956206 -0.000351148 -0.000589766 0.001187124 -0.002501380 -0.002057737 0.000411172 -0.003096215 -0.000972891 -0.003343247 0.004602995 0.003082138 -0.001113679 -0.003251925 -0.003851861 -0.001295804 -0.002540949 0.000714138 -0.003328972 0.002345937 0.002902622 0.003028442 0.000249531 -0.003734442 -0.001847386 -0.006329990 -0.000205850 0.001989278 -0.000502637 -0.000815826 0.001818292 -0.001322812 0.000802484 0.005664157 -0.001545747 0.001846073 0.006582640 0.004159685 0.002271788 -0.001751982 -0.005510799 0.005320873 0.006465820 -0.005628470 -0.001694640 -0.007531302 0.001829290 -0.005340500 0.002724774 -0.002193185 -0.004294488 -0.001574747 -0.001058956 0.020281491 0.006468604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.982942804685 -997.982953993677 -0.000011188993 -997.982953449058 0.000000544619 -997.982954237751 -0.000000788693 -997.982954245057 -0.000000007306 -997.982954246698 -0.000000001641 -997.982954246881 -0.000000000183 -997.982954246972 -0.000000000091 -997.982954247 8 9.928741230836e+02 -6.810125528327e+03 2.574639351854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758289 -14.004645 -13.982319 -9.950005 -9.944512 -9.928828 -9.927130 -9.925432 -9.924910 -9.922151 -9.912961 -9.912679 -9.912232 -9.909834 -9.902140 -9.898276 -9.897316 -9.896309 -9.894339 -9.893633 -9.893272 -9.889691 -9.889481 -9.884906 -0.925333 -0.875274 -0.844600 -0.762887 -0.753432 -0.736995 -0.723931 -0.691083 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6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13242 0.85933 0.94495 0.92596 0.98635 1.26747 1.14589 0.20438 0.44448 0.36152 1.15942 0.83081 0.83025 0.75288 0.88220 1.22352 0.89185 0.02871 0.37996 0.05119 1.15918 0.83099 0.81156 0.77553 0.93304 0.94974 1.19083 0.07226 0.07706 0.36103 1.17433 0.81372 0.71688 0.59702 0.86250 0.86552 0.86197 -0.02681 -0.05681 -0.04692 1.17435 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0.78885 0.91669 0.18101 0.10249 0.16622 1.17428 0.81414 0.72372 0.64331 0.88254 0.89689 0.88776 0.12683 0.16925 0.13946 1.17437 0.81400 0.74788 0.56795 0.90437 0.92336 0.79129 0.06800 0.22545 0.23651 1.17440 0.81406 0.74398 0.56766 0.86742 0.88277 0.85228 0.21523 0.08637 0.24274 1.17441 0.81412 0.74474 0.63861 0.77034 0.87401 0.94591 0.08470 0.11510 0.17506 1.17429 0.81411 0.74182 0.54124 0.89250 0.91983 0.82914 0.04992 0.18285 0.25273 1.17437 0.81418 0.74798 0.52672 0.90529 0.89929 0.81040 0.10811 0.03799 0.25046 1.17443 0.81413 0.75460 0.53662 0.91433 0.90384 0.77826 0.12127 0.00954 0.21461 0.51689 0.18839 0.52055 0.25111 0.51418 0.25768 0.51239 0.26569 0.51501 0.26590 0.51319 0.24831 0.51273 0.23701 0.51430 0.25985 0.51672 0.27694 0.51628 0.25978 0.51498 0.28527 0.51494 0.24631 0.51503 0.25672 0.51611 0.27457 0.51357 0.24278 0.51027 0.27017 0.51238 0.27036 0.51691 0.25103 0.51573 0.25503 0.51149 0.30390 0.51665 0.26964 0.51597 0.25985 0.51639 0.26373 0.51674 0.26635 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.272748 -0.030799 -0.161206 0.238603 -0.336069 -0.230118 -0.058544 -0.251421 -0.536305 -0.526609 0.237167 -0.098677 -0.408337 0.494902 -0.667455 0.244807 -0.461282 -0.458179 -0.453179 -0.446910 -0.337005 -0.398423 -0.274794 -0.221623 0.294719 0.228346 0.228139 0.221918 0.219084 0.238498 0.250257 0.225844 0.206335 0.223934 0.199749 0.238754 0.228245 0.209320 0.243654 0.219562 0.217259 0.232060 0.229234 0.184610 0.213706 0.224190 0.219876 0.216914 0.00000 6.84979172e-01 -3.75923717e-01 -4.67512039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7410 -0.9555 -1.1883 2.3144 -139.6100 -140.3633 -140.0421 2.1134 0.3967 1.5839 0.3952 -0.3582 -0.0370 2.1134 0.3967 1.5839 8.3202 -26.2500 -0.0168 -29.5233 -3.7546 -6.1973 13.9169 7.2079 -3.7766 13.6595 -4546.1901 -2836.6747 -899.4028 -12.9904 104.8305 -13.6253 -7.0059 -32.3544 5.1203 -1210.7093 -968.2864 -588.4220 -11.0898 -23.6511 -8.3635 0 -997.9829542 7.62E-9 4.72E-5 0.2937898,-0.2663135,-0.0274762,1.5712614,0.294909,1.1775766 C01 [X(C21H24N2O1)] 0.6849792 -0.3759237 -0.467512 @ 0.000041382 -0.000013795 0.000007791 0.000022653 0.000173835 -0.000004085 -0.000000510 -0.000045168 -0.000159326 0.000164413 -0.000037743 0.000047999 -0.000082014 0.000019500 0.000013014 -0.000168730 -0.000081532 -0.000093939 0.000041826 0.000026453 -0.000025237 -0.000043288 -0.000003101 0.000000503 -0.000029735 -0.000008084 -0.000021254 -0.000023335 0.000083613 0.000001552 -0.000067541 -0.000038124 -0.000054031 0.000003443 0.000010454 -0.000007721 -0.000000673 -0.000078365 0.000171992 -0.000015874 0.000060812 0.000041690 0.000201865 -0.000100281 -0.000059636 0.000087959 0.000040524 0.000100403 -0.000020478 0.000067091 0.000107745 0.000020138 -0.000027122 -0.000037214 -0.000017652 0.000001851 -0.000003570 0.000000682 -0.000028720 0.000000708 -0.000041027 -0.000016149 0.000014637 -0.000027462 -0.000004627 -0.000020413 0.000007395 0.000033622 -0.000004548 0.000015348 -0.000037344 0.000016269 0.000026255 0.000015964 -0.000003254 0.000005407 -0.000019801 0.000031666 -0.000000894 0.000005497 -0.000011841 -0.000013811 0.000000233 -0.000009181 -0.000005438 -0.000012704 0.000016387 -0.000002044 -0.000015656 -0.000003584 0.000001711 -0.000014890 -0.000009824 0.000008905 -0.000002513 0.000002531 -0.000004099 -0.000006749 -0.000012135 -0.000010003 -0.000002771 -0.000007107 -0.000002212 0.000003361 -0.000041501 -0.000026894 0.000003551 0.000018748 -0.000055864 0.000009505 0.000032391 0.000008847 -0.000006140 -0.000016232 -0.000000187 -0.000003941 -0.000010740 0.000001252 0.000007250 -0.000002955 0.000005454 0.000023523 -0.000005065 -0.000001186 0.000002126 0.000002534 0.000008104 0.000019509 -0.000000189 0.000004586 0.000001868 -0.000013083 -0.000000870 0.000015076 -0.000002168 -0.000009742 -0.000007834 0.000004243 -0.000004360 -0.000003830 0.000004530 -0.000001706 -0.000008234 0.000002501 296.2374999999998 AuxInfo=1/0/N:23,24,19,22,18,20,10,17,13,21,9,15,14,8,11,16,12,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,13.3,15.3,16.3/rA:48ONNCCCCCCCC3CCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s4;s5;s7;s6s8;s4;s4;s1s7;s2s10;s8;s2s14;s3s11;s3;s12s17;s11;s14;s1s20;s16;s19;s22s23;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s13;s15;s15;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000200422 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,19,22,18,20,10,17,13,21,9,15,14,8,11,16,12,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,13.3,15.3,16.3/rA:48ONNCCCCCCCC3CCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s4;s5;s7;s6s8;s4;s4;s1s7;s2s10;s8;s2s14;s3s11;s3;s12s17;s11;s14;s1s20;s16;s19;s22s23;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s13;s15;s15;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18871.inp" -scrdir="/scratch/" chk=000200422-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 000200422 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000050 0.007249 0.002199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.439431e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2244.6290735080 288 672 288 86 86 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 48 48 48 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 0 296.2374999999998 AuxInfo=1/0/N:23,24,19,22,18,20,10,17,13,21,9,15,14,8,11,16,12,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,13.3,15.3,16.3/rA:48ONNCCCCCCCC3CCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s4;s5;s7;s6s8;s4;s4;s1s7;s2s10;s8;s2s14;s3s11;s3;s12s17;s11;s14;s1s20;s16;s19;s22s23;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s13;s15;s15;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.076237 0.000000 3.543104 4.543240 0.000000 4.480510 2.443340 2.404989 0.000000 2.995633 3.196893 1.489408 1.564929 0.000000 4.984104 1.512771 3.799424 1.566156 2.618413 0.000000 2.525513 3.686097 2.469713 2.597667 1.551337 2.950572 0.000000 3.224086 2.972697 3.839056 3.003758 2.550876 2.504375 1.553398 0.000000 4.650925 2.505343 4.216439 2.623291 3.008456 1.540934 2.477816 1.549869 0.000000 5.218336 2.423084 3.237644 1.561593 2.566097 2.398886 3.894722 4.151029 3.809915 0.000000 5.284202 3.856703 2.324008 1.527701 2.386923 2.664634 3.214445 3.971009 3.426394 2.579945 0.000000 1.478102 4.978798 2.930169 3.944618 2.529640 4.454860 1.546625 2.648607 3.913669 5.057717 4.439884 0.000000 5.098331 1.499019 4.209367 2.439830 3.100217 2.444595 4.122296 3.889823 3.706271 1.548790 3.841128 5.227164 0.000000 3.184141 2.505721 4.420458 3.431803 2.975993 2.886869 2.574272 1.537833 2.526083 4.043284 4.762824 3.317059 3.260710 0.000000 4.583278 1.498245 5.138338 3.481555 3.657994 2.531512 3.683406 2.571290 2.685936 3.678613 4.930177 4.707233 2.525068 1.527205 0.000000 4.808525 4.838729 1.407472 2.408229 2.342779 3.775884 3.152273 4.371089 4.278937 3.364620 1.433663 3.932722 4.632552 5.197418 5.700009 0.000000 3.059126 5.686203 1.471237 3.788413 2.506906 5.051850 2.943498 4.451753 5.196124 4.564358 3.730584 2.576679 5.345463 4.994011 6.000521 2.575010 0.000000 2.433151 5.972311 2.523755 4.373956 2.963345 5.278364 2.523940 3.964314 4.958428 5.445175 4.424716 1.544245 5.976724 4.707077 5.976835 3.461159 1.558219 0.000000 6.637238 4.604958 3.642430 2.663595 3.764449 3.325611 4.416448 4.976630 4.074548 3.435890 1.401451 5.694723 4.710744 5.853035 5.815134 2.458720 4.982126 5.632802 0.000000 2.529143 3.597890 4.760941 4.338384 3.488364 4.120837 3.124194 2.546546 3.820252 4.780150 5.647764 3.239103 3.950898 1.362529 2.540874 5.807739 4.985350 4.624598 6.871131 0.000000 1.485197 4.867196 4.693973 4.992211 3.755310 5.065607 3.100793 3.048480 4.564406 5.644001 6.052109 2.473237 5.121424 2.549121 3.965730 5.871418 4.471202 3.789236 7.349483 1.520356 0.000000 5.877764 6.191801 2.551194 3.752903 3.718491 5.041119 4.332599 5.611319 5.455773 4.605411 2.474483 4.900158 5.973454 6.555809 7.088029 1.413391 3.216199 4.076060 2.862130 7.138748 7.056730 0.000000 7.451176 6.009638 4.216112 3.916406 4.742941 4.706879 5.319773 6.091159 5.289066 4.657444 2.439769 6.400157 6.036278 7.087186 7.181190 2.824803 5.341906 6.028756 1.422984 8.030659 8.330015 2.470585 0.000000 7.117006 6.665758 3.785360 4.322303 4.711652 5.397508 5.274124 6.347351 5.862532 5.119486 2.816635 6.055320 6.553011 7.373406 7.714396 2.430020 4.611514 5.362936 2.455202 8.133114 8.192167 1.418031 1.414407 0.000000 2.609245 3.164225 2.131404 2.236083 1.103232 3.113602 2.174594 2.880454 3.596532 2.631733 3.322363 2.737260 2.772741 2.727077 3.409349 3.243989 2.791440 3.309577 4.690258 2.899126 3.255653 4.589080 5.706198 5.651882 0.000000 6.063902 2.146981 4.493722 2.178166 3.530740 1.109352 3.904225 3.474325 2.177529 2.766173 2.804593 5.440954 3.003407 3.924759 3.336060 4.146868 5.845516 6.149104 2.970347 5.194669 6.165559 5.244984 4.364365 5.309045 4.105992 0.000000 3.431410 4.259959 2.618803 2.819693 2.158792 3.170210 1.111581 2.147714 2.546575 4.317011 2.920430 2.131963 4.797562 3.487240 4.445874 2.835652 3.148734 2.653438 3.916381 4.177386 4.086187 3.795380 4.650117 4.590098 3.068272 3.897059 0.000000 3.465769 3.949159 4.639141 4.056247 3.503227 3.480280 2.179202 1.111496 2.197082 5.259402 4.859148 2.810616 4.958912 2.177156 3.301986 5.156905 5.025501 4.206832 5.781152 2.901211 3.089028 6.278704 6.796365 7.001632 3.827780 4.338176 2.530584 0.000000 5.423343 2.736466 5.308928 3.561927 4.046252 2.176515 3.469155 2.215916 1.105587 4.534488 4.399846 4.794635 4.162912 2.846533 2.659946 5.353076 6.271705 5.956535 4.867428 4.172204 5.070397 6.503727 6.102484 6.805897 4.503554 2.515162 3.558903 2.534746 0.000000 5.070996 3.461900 4.219359 2.920271 3.320821 2.178390 2.649139 2.193655 1.105603 4.314465 3.206328 4.046480 4.539081 3.490104 3.789661 4.005972 5.176478 4.866272 3.640192 4.692187 5.190968 4.979818 4.677935 5.244618 4.147461 2.483986 2.229194 2.566805 1.777658 0.000000 5.154419 3.372647 2.985739 2.224696 2.712961 3.392868 4.227734 4.772437 4.682648 1.103228 2.940127 5.132992 2.223947 4.608674 4.448215 3.289590 4.165208 5.285476 3.895787 5.088626 5.771710 4.429964 4.899372 5.105407 2.584509 3.825952 4.699599 5.866235 5.494773 5.132766 0.000000 6.284761 2.898753 4.006419 2.190997 3.503398 2.756154 4.750143 4.924941 4.271160 1.105570 2.757088 6.013597 2.203140 4.915449 4.334488 3.776579 5.410873 6.334904 3.151556 5.773054 6.695639 4.829095 4.355079 5.046584 3.715259 2.667489 4.996743 6.010273 4.882583 4.658870 1.788377 0.000000 2.109642 5.594375 3.937392 4.770118 3.499336 5.026430 2.185221 2.858679 4.160759 5.987913 5.210680 1.116187 6.060353 3.674263 5.136226 4.773325 3.534121 2.188447 6.353130 3.587636 2.648333 5.629569 7.016991 6.694928 3.759906 5.973400 2.488835 2.567045 4.893716 4.192802 6.166013 6.903447 0.000000 6.110823 2.158437 5.200436 3.393536 4.183047 3.265925 5.223349 4.895444 4.583003 2.214062 4.666349 6.320010 1.106227 4.147872 3.131880 5.536251 6.349948 7.056643 5.348119 4.782446 6.044853 6.814316 6.665232 7.284633 3.814125 3.556251 5.874431 5.932621 4.872221 5.425871 2.769932 2.440881 7.146311 0.000000 4.411166 2.163218 4.120129 2.925245 3.008404 3.138196 4.005470 3.873266 4.123983 2.197923 4.363276 4.825570 1.113024 2.974084 2.575002 4.860584 5.008849 5.607645 5.434288 3.286151 4.397641 6.228988 6.690530 7.011532 2.307094 3.915105 4.869695 4.891683 4.635006 5.007170 2.435625 3.089059 5.693839 1.789222 0.000000 4.925308 2.118835 5.734251 4.201497 4.298472 3.448477 4.502728 3.523099 3.783153 4.039628 5.712275 5.340690 2.618645 2.182969 1.104418 6.419738 6.520634 6.591846 6.637220 2.669282 4.185728 7.828859 8.010753 8.514164 3.790970 4.196013 5.373356 4.207461 3.730928 4.883700 4.669138 4.708046 5.822832 2.950770 2.411361 0.000000 5.361079 2.129651 5.982256 4.193157 4.506059 2.925518 4.283907 2.911369 2.737147 4.516582 5.522234 5.350662 3.421417 2.177064 1.108002 6.408166 6.862469 6.692972 6.235447 3.238005 4.601222 7.749834 7.606267 8.255425 4.410117 3.501009 4.891188 3.375433 2.257187 3.796256 5.393250 5.011961 5.595035 3.875426 3.635133 1.774290 0.000000 4.076567 6.606559 2.113124 4.510536 3.439987 5.865986 3.894876 5.435308 6.052604 5.240709 4.115276 3.522658 6.205154 6.070044 7.033391 2.746666 1.103940 2.200321 5.191274 6.088515 5.522575 2.874865 5.259387 4.281368 3.807580 6.545324 3.872940 5.972948 7.148062 5.893193 4.745616 5.962526 4.353686 7.164461 5.936333 7.569054 7.881912 0.000000 2.829334 5.795060 2.096822 4.182483 2.829084 5.439802 3.449850 4.811635 5.699513 4.648150 4.408958 2.915637 5.254626 5.022259 6.011176 3.383161 1.106038 2.178887 5.725176 4.767225 4.230562 4.111641 6.187085 5.504142 2.667661 6.309311 3.935967 5.428128 6.729940 5.866978 4.086793 5.583513 3.930421 6.195791 4.719750 6.352380 6.967195 1.782144 0.000000 2.591790 6.873974 3.453602 5.400608 3.923417 6.297907 3.481177 4.802394 5.938221 6.363698 5.494115 2.174840 6.812491 5.390353 6.744263 4.455092 2.190715 1.105728 6.706796 5.055510 3.954383 4.939852 7.038511 6.264459 4.060716 7.208283 3.693334 4.918947 6.890178 5.888931 6.104472 7.296816 2.554119 7.871995 6.312304 7.263058 7.476632 2.593931 2.434076 0.000000 3.378816 6.386596 2.896096 4.627565 3.448881 5.462836 2.812245 4.220689 5.002903 5.879021 4.377472 2.161930 6.540799 5.249862 6.476830 3.402079 2.194533 1.107047 5.399719 5.370080 4.592123 3.747923 5.618963 4.900631 4.058840 6.209273 2.481581 4.341379 5.993227 4.667360 5.819575 6.650247 2.437937 7.630550 6.327912 7.218294 7.077371 2.470202 3.086185 1.789671 0.000000 7.221701 4.364411 4.498680 2.966013 4.324827 3.156086 4.921325 5.161797 3.998838 3.544248 2.175192 6.332961 4.626616 5.947519 5.653659 3.458029 5.896138 6.476849 1.097010 7.088421 7.753288 3.959093 2.187758 3.448546 5.173449 2.459377 4.485863 5.966456 4.583442 3.640607 4.221589 3.023747 6.939622 5.112860 5.511446 6.472233 5.934677 6.203908 6.576932 7.570178 6.274965 0.000000 3.297052 3.880160 5.501620 4.973302 4.246088 4.731529 4.138493 3.537652 4.642787 5.101298 6.380125 4.233586 4.034349 2.124951 2.746424 6.586760 5.735072 5.528045 7.594790 1.099131 2.241836 7.945843 8.804189 8.943593 3.467369 5.756562 5.211230 3.924164 4.877330 5.602364 5.350381 6.073704 4.624385 4.668229 3.228764 2.410486 3.456850 6.829529 5.350386 5.879380 6.352312 7.749949 0.000000 2.118310 5.355437 5.230988 5.488086 4.310414 5.387142 3.276160 3.042873 4.572069 6.346641 6.438441 2.586119 5.857512 2.894206 4.364589 6.281642 4.974083 3.984261 7.655087 2.180792 1.114693 7.395137 8.593778 8.469697 4.047391 6.441698 4.072758 2.678171 4.971339 5.079954 6.584154 7.346811 2.273013 6.804871 5.263475 4.734793 4.772698 5.974901 4.922390 4.121787 4.584414 8.037504 2.988318 0.000000 2.056560 5.667264 5.442351 5.889094 4.616702 6.028487 4.134754 4.129507 5.623819 6.364515 6.976282 3.338304 5.756608 3.434242 4.704089 6.713086 5.051782 4.439799 8.309843 2.165893 1.102515 7.871245 9.275403 9.072367 3.950299 7.133992 5.126891 4.152897 6.088209 6.285312 6.372352 7.443405 3.498824 6.590984 4.889971 4.697492 5.362746 6.056081 4.605270 4.369972 5.335783 8.732989 2.399305 1.796530 0.000000 5.951356 7.024783 2.885322 4.600517 4.257695 5.944139 4.790537 6.208233 6.265465 5.404355 3.475996 5.027065 6.729245 7.129070 7.811683 2.194649 3.037038 3.909145 3.957501 7.545225 7.261285 1.095446 3.459296 2.185323 5.015201 6.250191 4.299500 6.798730 7.340775 5.800994 5.071285 5.728541 5.733612 7.595536 6.841567 8.508818 8.524768 2.347397 3.907269 4.581962 3.563702 5.054423 8.353054 7.599075 7.987837 0.000000 8.508360 6.741325 5.310150 4.835925 5.780819 5.439749 6.303682 6.958932 6.006763 5.485295 3.432966 7.425695 6.829898 7.975284 7.960919 3.919891 6.426645 7.075017 2.188248 8.988313 9.341546 3.458177 1.095141 2.179632 6.741440 4.913980 5.584800 7.624107 6.704337 5.337051 5.786132 5.017500 7.986242 7.361742 7.573496 8.803519 8.293714 6.301673 7.277874 8.080902 6.601005 2.520058 9.753914 9.566440 10.308139 4.356541 0.000000 7.991217 7.760415 4.705137 5.417041 5.739855 6.479695 6.240007 7.357443 6.888401 6.174606 3.913206 6.899782 7.630210 8.426766 8.803962 3.423062 5.337008 6.057102 3.446615 9.155032 9.128541 2.173398 2.175053 1.096602 6.664715 6.352506 5.500335 7.950480 7.814911 6.202858 6.096764 6.059118 7.485715 8.339510 8.075445 9.607896 9.332018 4.820305 6.236585 6.865937 5.499595 4.351109 9.981042 9.373741 9.988667 2.502365 2.502747 0.000000 C21H24N2O 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 0 296.2374999999998 AuxInfo=1/0/N:23,24,19,22,18,20,10,17,13,21,9,15,14,8,11,16,12,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,13.3,15.3,16.3/rA:48ONNCCCCCCCC3CCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s4;s5;s7;s6s8;s4;s4;s1s7;s2s10;s8;s2s14;s3s11;s3;s12s17;s11;s14;s1s20;s16;s19;s22s23;s5;s6;s7;s8;s9;s9;s10;s10;s12;s13;s13;s15;s15;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4083584 0.2572957 0.1882602 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 17119 LenP2D= 55600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.63D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 284 284 284 284 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -997.669372352234 -997.770841654321 -0.101469302087 -997.959900774298 -0.189059119977 -997.962367124793 -0.002466350495 -997.981661895572 -0.019294770780 -997.982656389533 -0.000994493960 -997.982755909646 -0.000099520114 -997.982767719508 -0.000011809861 -997.982947405991 -0.000179686484 -997.982947723021 -0.000000317030 -997.982948082456 -0.000000359435 -997.982948596544 -0.000000514088 -997.982948627193 -0.000000030650 -997.982948628166 -0.000000000972 -997.982948628522 -0.000000000356 -997.982948628572 -0.000000000050 -997.982948628508 0.000000000063 -997.982948629 17 9.928741441683e+02 -6.810125445231e+03 2.574639278927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049204. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.50D+02 9.06D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 9.58D+01 2.07D+00. 144 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 3.20D-01 4.44D-02. 144 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 8.59D-05 6.46D-04. 88 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.06D-08 1.10D-05. 4 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.49D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.54D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 670 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.550 -5.238 230.663 -18.423 7.899 166.007 479.056 -24.986 433.468 -64.047 45.244 315.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7882S Sun Nov 5 06:33:46 2017 -18.75829 -14.00464 -13.98232 -9.95000 -9.94451 -9.92883 -9.92713 -9.92543 -9.92491 -9.92215 -9.91296 -9.91268 -9.91223 -9.90984 -9.90214 -9.89827 -9.89732 -9.89631 -9.89434 -9.89363 -9.89327 -9.88969 -9.88948 -9.88491 -0.92533 -0.87527 -0.84460 -0.76289 -0.75343 -0.73700 -0.72393 -0.69108 -0.67579 -0.66728 -0.65535 -0.63597 -0.62936 -0.59232 -0.58220 -0.56312 -0.55933 -0.53387 -0.52267 -0.50699 -0.49764 -0.49148 -0.45618 -0.45065 -0.44550 -0.43851 -0.43213 -0.42596 -0.42087 -0.41162 -0.40422 -0.39360 -0.38656 -0.38305 -0.37795 -0.36982 -0.36537 -0.35593 -0.35260 -0.34678 -0.34200 -0.33209 -0.33057 -0.32761 -0.32475 -0.31666 -0.30959 -0.30722 -0.30310 -0.30005 -0.28888 -0.28311 -0.27799 -0.27435 -0.27108 -0.25626 -0.24131 -0.21487 -0.20906 -0.20193 -0.15525 -0.14813 -0.03766 -0.02584 -0.00903 0.06205 0.06940 0.08039 0.08453 0.08940 0.09526 0.09952 0.10212 0.10308 0.10820 0.11299 0.11659 0.11893 0.12381 0.12937 0.13147 0.13630 0.13852 0.14081 0.14378 0.14545 0.15042 0.15504 0.15885 0.16374 0.16759 0.17232 0.17812 0.18245 0.18554 0.19031 0.19520 0.19740 0.20142 0.20716 0.21372 0.21796 0.22065 0.22661 0.22798 0.23736 0.24231 0.24543 0.25343 0.25454 0.26387 0.26561 0.27047 0.28151 0.28258 0.29028 0.29615 0.29839 0.30278 0.30841 0.31148 0.31929 0.32108 0.33016 0.34151 0.34761 0.34971 0.35662 0.36007 0.36428 0.36632 0.37627 0.37795 0.38301 0.38724 0.38991 0.39345 0.39544 0.40300 0.40846 0.41474 0.41743 0.42996 0.43595 0.44082 0.44511 0.44684 0.45771 0.46030 0.46511 0.47085 0.47739 0.48396 0.48795 0.50361 0.51111 0.51445 0.51607 0.53215 0.53962 0.55162 0.56114 0.57352 0.57829 0.58031 0.59665 0.60796 0.61574 0.62124 0.62880 0.63395 0.64746 0.65950 0.66973 0.69027 0.71677 0.72162 0.74755 0.75144 0.78622 0.80579 0.80882 0.83547 0.85026 0.85534 0.86624 0.87237 0.89347 0.90258 0.90994 0.92369 0.93850 0.94736 0.94991 0.95367 0.96506 0.97299 0.98499 0.98954 0.99998 1.01401 1.03500 1.04016 1.05470 1.06570 1.06835 1.07587 1.09393 1.10439 1.10583 1.11667 1.12697 1.13450 1.15165 1.16140 1.17345 1.18752 1.18961 1.19861 1.21166 1.22024 1.23372 1.25419 1.25864 1.28122 1.30551 1.31576 1.33792 1.36367 1.39344 1.41830 1.44822 1.47086 1.49485 1.53422 1.54278 1.56881 1.65759 1.71008 1.79296 22.35331 22.42623 22.50501 22.54315 22.57174 22.58043 22.59526 22.60551 22.61902 22.63962 22.66418 22.68003 22.68777 22.69794 22.70683 22.71587 22.71810 22.73893 22.74972 22.78757 22.81532 31.58343 31.60300 41.56149 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.272773 -0.030786 -0.161155 0.238657 -0.336200 -0.230144 -0.058554 -0.251362 -0.536311 -0.526636 0.237127 -0.098491 -0.408319 0.494934 -0.667473 0.244757 -0.461264 -0.458274 -0.453183 -0.446981 -0.337006 -0.398385 -0.274779 -0.221625 0.294751 0.228349 0.228137 0.221900 0.219088 0.238502 0.250261 0.225851 0.206310 0.223930 0.199743 0.238757 0.228242 0.209325 0.243647 0.219561 0.217263 0.232068 0.229249 0.184603 0.213717 0.224187 0.219872 0.216914 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.272773 -0.030786 -0.161155 0.238657 -0.041449 -0.001794 0.169583 -0.029462 -0.078721 -0.050525 0.237127 0.107818 0.015354 0.494934 -0.200474 0.244757 -0.008292 -0.021450 -0.221115 -0.217732 0.061314 -0.174198 -0.054907 -0.004711 0.00000 -6.75239180e-01 3.83012457e-01 -4.75792340e-01 2.80549796e+02 -5.23849040e+00 2.30663297e+02 -1.84226280e+01 7.89938733e+00 1.66006791e+02 -6.1469 -0.0010 -0.0008 -0.0006 8.6732 15.6208 59.5712 86.1276 109.5821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.5681 86.1184 109.5810 127.5471 146.2840 194.4074 211.1912 242.8261 248.0127 273.3533 291.1498 299.3271 324.7775 343.1191 363.4172 364.0111 391.2718 415.7960 423.8839 433.7626 440.1405 487.6306 497.9679 522.4371 538.1780 554.3161 565.0729 582.6002 600.1899 638.0537 645.8973 658.5451 663.4724 692.7030 737.0595 741.6271 747.0873 750.1247 794.7573 807.5730 816.4415 831.1155 840.2704 845.7552 877.8833 897.2390 908.1967 921.8368 923.0318 941.2361 953.4361 961.3328 968.0806 977.9201 987.9117 989.9576 1012.5410 1015.3964 1025.5301 1037.2787 1048.6020 1054.1931 1070.2042 1079.5262 1084.3825 1091.0489 1094.4459 1113.1310 1120.3165 1136.3184 1146.3414 1167.0684 1174.6075 1178.5625 1187.0667 1192.5886 1202.9751 1219.4077 1225.3919 1227.8964 1243.7933 1253.0558 1263.2299 1276.1992 1276.8737 1281.3616 1295.7194 1299.4757 1304.9908 1307.8141 1319.7364 1321.4789 1327.6763 1338.7867 1340.9604 1344.8515 1347.6736 1354.5948 1366.1847 1371.4888 1376.2816 1404.7528 1445.3033 1450.3367 1453.2687 1460.2625 1467.6627 1470.1895 1485.1925 1487.3212 1500.0102 1589.2909 1618.4969 1663.0340 2900.4382 2919.1091 2927.2796 2947.8041 2953.4342 2959.0698 2973.2689 2995.0916 3000.7560 3002.9101 3006.6765 3018.2375 3044.5928 3052.1803 3057.1116 3057.6757 3068.5239 3069.9972 3080.9062 3100.8628 3115.6135 3123.1510 3140.8593 3159.7338 4.4501 3.7937 4.1595 3.5793 3.8141 3.6000 3.4398 2.8711 3.4734 3.3631 2.5636 3.7197 2.4648 4.7032 3.6998 3.1241 3.3945 3.0562 2.2168 3.1572 3.2209 4.3899 4.0154 4.0948 3.6793 4.1101 3.9940 4.6978 3.4629 3.5498 3.5309 4.1347 4.5840 3.5516 1.9229 3.2061 1.9403 3.6215 3.4436 1.9039 2.5492 1.9272 1.5415 1.8432 2.6945 3.0452 2.4991 2.6802 1.5001 2.8787 2.2442 1.3115 2.7853 2.8582 2.7607 2.3908 2.0694 2.8133 2.0710 2.1673 2.8294 2.2399 2.2595 2.3430 2.1748 2.3595 2.1107 2.3275 2.4984 1.8859 2.0709 1.1667 1.4839 1.5950 1.9560 1.9438 1.3488 1.5330 1.5919 1.4783 1.2893 1.4931 1.4688 1.6432 1.2540 1.5568 1.4297 1.4205 1.4863 1.3745 1.4712 1.5567 1.4112 1.3863 1.3456 1.3909 1.3214 1.4325 1.4549 2.0788 1.6562 2.7757 1.0897 2.4627 1.0880 1.0883 1.2108 1.1788 1.1691 2.1945 1.1154 6.7180 7.2745 8.0258 1.0837 1.0690 1.0687 1.0820 1.0843 1.0826 1.0664 1.0614 1.0631 1.0758 1.0629 1.0792 1.0855 1.0981 1.0993 1.1007 1.0919 1.1035 1.1034 1.0919 1.0864 1.0882 1.0934 1.0997 0.0093 0.0166 0.0294 0.0343 0.0481 0.0802 0.0904 0.0997 0.1259 0.1481 0.1280 0.1964 0.1532 0.3262 0.2879 0.2439 0.3062 0.3113 0.2347 0.3500 0.3676 0.6150 0.5866 0.6585 0.6279 0.7441 0.7514 0.9395 0.7350 0.8515 0.8679 1.0565 1.1889 1.0041 0.6155 1.0390 0.6381 1.2006 1.2816 0.7316 1.0012 0.7844 0.6413 0.7768 1.2235 1.4444 1.2145 1.3419 0.7530 1.5026 1.2020 0.7141 1.5380 1.6105 1.5875 1.3805 1.2500 1.7090 1.2833 1.3739 1.8330 1.4666 1.5247 1.6087 1.5067 1.6549 1.4896 1.6992 1.8476 1.4347 1.6034 0.9363 1.2063 1.3053 1.6239 1.6288 1.1501 1.3431 1.4084 1.3132 1.1752 1.3812 1.3810 1.5768 1.2046 1.5060 1.4143 1.4133 1.4913 1.3851 1.5097 1.6017 1.4656 1.4640 1.4256 1.4821 1.4140 1.5486 1.6000 2.3038 1.8483 3.2272 1.3412 3.0521 1.3538 1.3674 1.5367 1.5012 1.5193 2.8602 1.4786 9.9977 11.2274 13.0780 5.3716 5.3669 5.3953 5.5397 5.5726 5.5852 5.5542 5.6097 5.6402 5.7156 5.6614 5.7926 5.9283 6.0272 6.0530 6.0631 6.0576 6.1278 6.1706 6.1860 6.2136 6.2539 6.3550 6.4687 0.6239 0.5348 0.5806 0.7589 0.1158 0.4328 2.2191 0.8731 2.4779 2.4403 5.5467 3.5984 0.6382 18.5152 0.3776 3.2943 2.6531 1.8368 3.8727 2.0675 10.6456 13.5410 5.1777 2.8743 13.3500 0.9455 1.1016 1.4871 0.6862 2.0928 5.8348 2.1820 3.4475 1.6256 26.5913 10.8111 52.7684 8.8189 2.0490 15.3833 7.0682 0.6729 2.8990 8.7012 9.7719 5.5285 6.6966 4.8275 3.6481 22.4352 0.9115 0.0597 30.8413 53.3889 12.2772 5.0486 2.6057 35.0892 0.7462 10.4520 1.3664 11.6659 7.2289 7.2888 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