Gaussian 09 GINC-KIMIK2028 CBGUSER 000265198 EM64L-G09RevD.01 5-Mar-2018 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 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,9,10,17,18,19,20,7,8,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:52O1O1NNCCCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s3;s3;s4;s4;s13;s14;s15;s16;s17s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27360.inp" -scrdir="/scratch/" chk=000265198.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 000265198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 11 12 11 13 14 12 15 16 6 7 11 23 8 12 24 9 25 26 10 27 28 10 29 30 31 32 17 33 34 18 35 36 19 37 38 20 39 40 21 41 42 21 43 44 22 45 46 22 47 48 49 50 51 52 1.2251 1.2251 1.4078 1.492 1.4859 1.4078 1.492 1.4859 1.5485 1.5415 1.5307 1.1225 1.5415 1.5307 1.1225 1.5318 1.1152 1.1047 1.5318 1.1152 1.1047 1.5336 1.1082 1.1054 1.1082 1.1054 1.5376 1.1112 1.1164 1.5397 1.1114 1.1144 1.5376 1.1112 1.1164 1.5397 1.1114 1.1144 1.5343 1.1079 1.1056 1.5347 1.1057 1.107 1.5343 1.1079 1.1056 1.5347 1.1057 1.107 1.1071 1.1061 1.1071 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 12 12 15 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 1 1 3 2 2 4 3 3 3 17 17 33 3 3 3 18 18 35 4 4 4 19 19 37 4 4 4 20 20 39 13 13 13 21 21 41 14 14 14 21 21 43 15 15 15 22 22 45 16 16 16 22 22 47 17 17 17 18 18 49 19 19 19 20 20 51 3 3 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 14 14 15 16 16 7 11 23 11 23 23 8 12 24 12 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 3 5 5 4 6 6 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 22 47 48 47 48 48 18 49 50 49 50 50 20 51 52 51 52 52 118.0001 123.4699 113.3121 118.0002 123.4701 113.3106 112.1379 109.5705 107.6085 110.6223 107.7054 109.0908 112.1391 109.5727 107.6072 110.6204 107.7035 109.0923 112.573 107.452 110.4478 109.3973 110.1023 106.6555 112.5749 107.4508 110.4457 109.3972 110.1015 106.6577 110.3488 110.0434 109.9088 109.8769 110.2382 106.3485 110.3499 110.0432 109.9077 109.877 110.238 106.3489 118.8007 123.133 117.946 118.7997 123.137 117.943 111.5545 107.7658 108.9692 110.7559 110.3352 107.3248 111.4876 110.686 107.6211 110.2659 110.089 106.5364 111.5532 107.7667 108.9698 110.7556 110.3362 107.3241 111.4871 110.6864 107.6207 110.2681 110.0886 106.5351 111.2893 109.5253 109.6173 109.9685 110.3357 105.9629 110.9803 109.6638 109.9104 110.2732 109.779 106.1185 111.2898 109.5253 109.6172 109.9683 110.3356 105.9629 110.9801 109.6638 109.9108 110.273 109.7793 106.1184 111.0023 109.8758 109.9683 109.8798 109.9431 106.0524 111.0035 109.8757 109.9678 109.8796 109.9427 106.0523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 15 15 16 16 12 12 12 16 16 16 12 12 12 15 15 15 7 7 7 11 11 11 23 23 23 6 6 6 11 11 11 23 23 23 6 6 7 7 23 23 5 5 5 12 12 12 24 24 24 5 5 8 8 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 16 16 16 47 47 47 48 48 48 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 1 5 1 5 17 33 34 17 33 34 18 35 36 18 35 36 2 6 2 6 19 37 38 19 37 38 20 39 40 20 39 40 8 12 24 8 12 24 8 12 24 9 25 26 9 25 26 9 25 26 1 3 1 3 1 3 10 27 28 10 27 28 10 27 28 2 4 2 4 2 4 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 21 41 42 21 41 42 21 41 42 21 43 44 21 43 44 21 43 44 22 45 46 22 45 46 22 45 46 22 47 48 22 47 48 22 47 48 18 49 50 18 49 50 18 49 50 17 49 50 17 49 50 17 49 50 20 51 52 20 51 52 20 51 52 19 51 52 19 51 52 19 51 52 -9.4451 174.4148 -162.1719 21.6879 -100.5927 137.626 21.4718 54.8107 -66.9706 176.8752 98.5842 -24.5461 -140.5956 -55.2761 -178.4063 65.5441 -9.4613 174.3995 -162.1845 21.6762 -100.5848 137.6346 21.4804 54.8158 -66.9648 176.881 98.5755 -24.5576 -140.6055 -55.2816 -178.4147 65.5374 48.4692 -74.773 166.7342 -74.7729 161.9849 43.4921 166.7366 43.4944 -74.9984 -51.6598 68.8519 -175.1804 70.9885 -168.4998 -52.532 -169.8698 -49.358 66.6097 19.9373 -164.1021 -104.195 71.7656 137.5042 -46.5352 -51.6532 68.8588 -175.1726 70.9975 -168.4905 -52.5219 -169.8611 -49.3491 66.6195 19.964 -164.0766 -104.1701 71.7893 137.5316 -46.509 56.6414 -64.7794 178.4256 -62.7455 175.8337 59.0387 -179.6461 58.9331 -57.8619 56.6346 -64.7868 178.4185 -62.752 175.8266 59.0318 -179.6547 58.9239 -57.8709 -58.4207 63.0994 179.991 63.0989 -175.3811 -58.4895 179.9902 -58.4898 58.4018 -53.5955 68.2116 -175.9287 66.4404 -171.7525 -55.8928 -174.8691 -53.0621 62.7977 54.4965 176.5771 -67.1282 177.8661 -60.0534 56.2413 -64.8692 57.2113 173.506 -53.5962 68.2109 -175.9295 66.4397 -171.7533 -55.8936 -174.8703 -53.0632 62.7964 54.4974 176.5775 -67.1277 177.8687 -60.0512 56.2436 -64.8671 57.213 173.5077 53.8208 -67.9221 175.7062 -67.7284 170.5287 54.1569 175.7382 53.9953 -62.3765 -54.1426 67.598 -176.0427 -175.8674 -54.1268 62.2326 67.5591 -170.7004 -54.341 53.8177 -67.9257 175.703 -67.7316 170.5249 54.1536 175.7352 53.9918 -62.3796 -54.1392 67.602 -176.039 -175.8637 -54.1225 62.2365 67.563 -170.6959 -54.3369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16298 LenP2D= 50749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.45D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00454 0.00462 0.00480 0.00483 0.00533 0.00537 0.00601 0.00648 0.00674 0.00752 0.01032 0.01098 0.01456 0.01894 0.02001 0.02103 0.02184 0.02192 0.02561 0.02588 0.03502 0.03557 0.03939 0.03945 0.04141 0.04166 0.04191 0.04202 0.04284 0.04356 0.04388 0.04491 0.04576 0.04750 0.04859 0.04861 0.04865 0.04953 0.04955 0.05445 0.05485 0.05495 0.05539 0.05623 0.05790 0.05820 0.06018 0.06087 0.06121 0.06448 0.06793 0.06807 0.06919 0.07914 0.07934 0.07935 0.07947 0.07972 0.07976 0.08012 0.08015 0.08131 0.08165 0.08214 0.08473 0.08589 0.09110 0.09126 0.09162 0.09189 0.09411 0.09412 0.09814 0.11973 0.11987 0.12006 0.12225 0.12391 0.13884 0.14756 0.15952 0.16013 0.16501 0.16617 0.17779 0.18613 0.20650 0.22099 0.22439 0.24019 0.24928 0.25000 0.25500 0.26621 0.27328 0.27338 0.27402 0.27664 0.27721 0.28126 0.28154 0.28315 0.28421 0.28635 0.28652 0.28809 0.28995 0.29342 0.29817 0.30820 0.31327 0.31387 0.31770 0.31927 0.32061 0.32123 0.32140 0.32345 0.32390 0.32455 0.32459 0.32473 0.32482 0.32564 0.32790 0.32811 0.32824 0.32849 0.32906 0.32920 0.32928 0.32931 0.33005 0.33012 0.33031 0.33057 0.33062 0.33070 0.33072 0.33092 0.33098 0.33284 0.33384 0.33519 0.39412 0.43251 0.45239 0.77110 0.93202 RFO step: Lambda=-7.18011168D-07. 1 2 3 0.00189448 0.00000269 0.00000000 0.00000112 0.00000044 0.00000044 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 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 2.41589 2.41603 2.63592 2.80259 2.79533 2.63620 2.80274 2.79631 2.95011 2.95588 2.91518 2.09150 2.95624 2.91507 2.09137 2.91707 2.08844 2.09165 2.91782 2.08878 2.09180 2.91848 2.09554 2.09277 2.09561 2.09274 2.91959 2.09982 2.08149 2.92787 2.07693 2.10097 2.91905 2.10018 2.08147 2.92844 2.07706 2.10130 2.92378 2.09274 2.09175 2.92312 2.09212 2.09358 2.92289 2.09274 2.09168 2.92155 2.09222 2.09360 2.09808 2.09046 2.09805 2.09032 2.08116 2.21079 1.99082 2.07847 2.21165 1.99291 1.96554 1.92121 1.86052 1.94384 1.86415 1.90498 1.96613 1.92152 1.86098 1.93925 1.86529 1.90743 1.97392 1.86319 1.91926 1.90763 1.91593 1.88102 1.97182 1.86601 1.91911 1.90704 1.91690 1.88014 1.92693 1.92502 1.90762 1.90710 1.92696 1.86943 1.92538 1.92578 1.90805 1.90821 1.92653 1.86916 2.10089 2.12405 2.05813 2.10055 2.12288 2.05959 1.93798 1.89461 1.87103 1.91212 1.95057 1.89600 1.93689 1.92629 1.89783 1.92418 1.90359 1.87363 1.94120 1.89458 1.86968 1.91113 1.95011 1.89555 1.93776 1.92505 1.89871 1.92456 1.90232 1.87399 1.93490 1.90084 1.90558 1.91692 1.93042 1.87393 1.93899 1.90245 1.90079 1.93228 1.91290 1.87505 1.93341 1.90226 1.90527 1.91656 1.93104 1.87412 1.93975 1.90065 1.90153 1.93237 1.91357 1.87455 1.92730 1.90712 1.93032 1.90696 1.92641 1.86449 1.92600 1.90664 1.93166 1.90690 1.92629 1.86515 0.04680 -3.07875 -3.06185 0.09578 -2.12843 2.05180 0.00671 0.98423 -1.11873 3.11937 2.13329 -0.00520 -2.05608 -0.97683 -3.11532 1.11699 0.06516 -3.05726 -3.05602 0.10474 -2.14784 2.03165 -0.01217 0.97583 -1.12788 3.11149 2.15543 0.01671 -2.03441 -0.96662 -3.10533 1.12673 0.79415 -1.38102 2.83491 -1.38637 2.72165 0.65439 2.83292 0.65774 -1.40951 -0.86491 1.23365 -3.01360 1.30318 -2.88144 -0.84551 -2.90152 -0.80295 1.23298 0.33982 -2.81803 -1.85307 1.27225 2.37614 -0.78172 -0.87025 1.22821 -3.01859 1.29517 -2.88956 -0.85318 -2.90844 -0.80999 1.22640 0.33096 -2.83006 -1.85959 1.26257 2.36944 -0.79158 0.98216 -1.12728 3.10501 -1.09085 3.08290 1.03200 3.13268 1.02325 -1.02765 0.98645 -1.12386 3.10806 -1.08837 3.08451 1.03324 3.13603 1.02571 -1.02556 -1.03075 1.09003 -3.14135 1.08935 -3.07306 -1.02125 3.14108 -1.02133 1.03047 -0.95482 1.15619 -3.08578 1.13774 -3.03443 -0.99322 -3.04310 -0.93209 1.10912 0.94507 3.07892 -1.16348 3.08478 -1.06455 0.97623 -1.14530 0.98855 3.02933 -0.95369 1.15687 -3.08424 1.14023 -3.03241 -0.99033 -3.04214 -0.93159 1.11049 0.94292 3.07617 -1.16743 3.08192 -1.06802 0.97157 -1.14827 0.98498 3.02456 0.94714 -1.15082 3.08467 -1.15434 3.03088 0.98319 3.06353 0.96557 -1.08212 -0.94270 1.15536 -3.08252 -3.05915 -0.96109 1.08421 1.15870 -3.02642 -0.98112 0.95178 -1.14501 3.08919 -1.15028 3.03612 0.98713 3.06720 0.97041 -1.07858 -0.94806 1.14858 -3.08861 -3.06280 -0.96616 1.07984 1.15520 -3.03135 -0.98534 0.00005 0.00009 0.00009 0.00002 -0.00002 0.00008 0.00003 -0.00005 -0.00017 -0.00002 -0.00011 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 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0.00023 0.00011 0.00016 0.00022 0.00011 0.00025 0.00023 0.00034 0.00021 0.00019 0.00030 0.00029 0.00027 0.00038 0.00001 0.00004 0.00014 0.00004 -0.00003 0.00013 0.00006 -0.00011 -0.00033 -0.00003 -0.00016 -0.00001 0.00006 0.00003 0.00005 0.00004 0.00000 0.00002 0.00006 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00006 -0.00006 0.00001 0.00004 -0.00005 -0.00001 -0.00004 -0.00005 0.00001 0.00007 -0.00004 0.00017 -0.00001 -0.00001 0.00012 -0.00001 0.00001 0.00015 0.00001 -0.00002 0.00011 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00012 -0.00011 -0.00004 0.00030 -0.00036 0.00005 -0.00019 -0.00035 0.00012 -0.00018 0.00028 0.00038 -0.00030 -0.00021 0.00011 0.00027 0.00018 -0.00004 -0.00013 0.00009 -0.00001 0.00003 0.00002 0.00001 -0.00009 0.00007 0.00007 -0.00002 -0.00005 0.00003 -0.00002 -0.00006 0.00009 -0.00001 -0.00006 0.00006 0.00007 -0.00004 0.00003 0.00000 -0.00007 0.00001 0.00031 -0.00005 -0.00023 0.00036 0.00002 -0.00042 -0.00006 -0.00004 0.00006 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-0.00108 -0.00096 -0.00083 -0.00087 -0.00075 0.00232 0.00019 0.00267 0.00053 0.00231 0.00017 0.00006 0.00012 0.00003 0.00001 0.00008 -0.00001 -0.00004 0.00003 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00009 -0.00006 -0.00008 -0.00008 0.00041 0.00040 0.00038 0.00032 0.00031 0.00029 0.00035 0.00034 0.00031 0.00008 0.00007 0.00006 -0.00002 -0.00002 -0.00004 0.00008 0.00007 0.00006 0.00015 0.00007 0.00010 0.00030 0.00022 0.00025 0.00041 0.00033 0.00036 0.00016 0.00014 0.00010 0.00011 0.00009 0.00005 0.00011 0.00010 0.00005 0.00004 0.00000 0.00000 -0.00004 -0.00008 -0.00008 0.00014 0.00010 0.00010 -0.00021 0.00000 -0.00001 -0.00017 0.00004 0.00003 -0.00022 -0.00001 -0.00002 0.00014 -0.00010 -0.00008 0.00023 0.00000 0.00002 0.00016 -0.00007 -0.00005 -0.00031 -0.00027 -0.00025 -0.00021 -0.00017 -0.00015 -0.00026 -0.00021 -0.00019 0.00025 0.00024 0.00019 0.00031 0.00029 0.00025 0.00029 0.00028 0.00023 2.41590 2.41607 2.63606 2.80263 2.79530 2.63633 2.80280 2.79620 2.94978 2.95585 2.91502 2.09150 2.95630 2.91510 2.09141 2.91711 2.08844 2.09167 2.91788 2.08878 2.09179 2.91849 2.09555 2.09276 2.09564 2.09274 2.91960 2.09976 2.08143 2.92788 2.07697 2.10092 2.91904 2.10014 2.08142 2.92845 2.07713 2.10126 2.92395 2.09273 2.09175 2.92324 2.09212 2.09360 2.92304 2.09275 2.09166 2.92166 2.09221 2.09362 2.09806 2.09049 2.09803 2.09034 2.08128 2.21067 1.99078 2.07877 2.21128 1.99296 1.96535 1.92087 1.86063 1.94367 1.86443 1.90536 1.96584 1.92131 1.86109 1.93952 1.86547 1.90739 1.97379 1.86327 1.91924 1.90766 1.91595 1.88104 1.97173 1.86608 1.91919 1.90701 1.91684 1.88017 1.92691 1.92496 1.90771 1.90709 1.92690 1.86949 1.92545 1.92574 1.90808 1.90821 1.92646 1.86917 2.10121 2.12400 2.05789 2.10091 2.12290 2.05917 1.93792 1.89457 1.87108 1.91210 1.95053 1.89611 1.93684 1.92628 1.89765 1.92446 1.90357 1.87360 1.94111 1.89459 1.86978 1.91112 1.95009 1.89557 1.93768 1.92497 1.89862 1.92467 1.90241 1.87404 1.93491 1.90080 1.90555 1.91693 1.93045 1.87394 1.93890 1.90243 1.90081 1.93227 1.91297 1.87507 1.93347 1.90214 1.90527 1.91658 1.93105 1.87414 1.93975 1.90060 1.90155 1.93236 1.91359 1.87455 1.92739 1.90695 1.93041 1.90683 1.92647 1.86454 1.92610 1.90662 1.93165 1.90683 1.92629 1.86515 0.04743 -3.08067 -3.05981 0.09527 -2.12691 2.05340 0.00818 0.98450 -1.11837 3.11959 2.13153 -0.00728 -2.05801 -0.97723 -3.11604 1.11642 0.06396 -3.05635 -3.05624 0.10663 -2.14672 2.03283 -0.01107 0.97607 -1.12757 3.11172 2.15413 0.01539 -2.03571 -0.96697 -3.10571 1.12638 0.79537 -1.37977 2.83626 -1.38450 2.72354 0.65638 2.83444 0.65930 -1.40785 -0.86586 1.23273 -3.01447 1.30149 -2.88311 -0.84711 -2.90267 -0.80408 1.23191 0.33591 -2.81936 -1.85635 1.27156 2.37239 -0.78289 -0.87099 1.22743 -3.01926 1.29413 -2.89064 -0.85414 -2.90927 -0.81086 1.22564 0.33328 -2.82988 -1.85692 1.26310 2.37175 -0.79141 0.98221 -1.12716 3.10504 -1.09084 3.08297 1.03198 3.13265 1.02327 -1.02771 0.98641 -1.12393 3.10798 -1.08843 3.08442 1.03315 3.13597 1.02564 -1.02564 -1.03033 1.09044 -3.14097 1.08967 -3.07275 -1.02097 3.14142 -1.02099 1.03078 -0.95474 1.15626 -3.08572 1.13772 -3.03446 -0.99326 -3.04303 -0.93202 1.10918 0.94522 3.07899 -1.16339 3.08508 -1.06433 0.97648 -1.14489 0.98888 3.02969 -0.95353 1.15701 -3.08415 1.14034 -3.03231 -0.99028 -3.04203 -0.93149 1.11054 0.94296 3.07617 -1.16743 3.08188 -1.06809 0.97149 -1.14813 0.98508 3.02466 0.94693 -1.15082 3.08466 -1.15451 3.03092 0.98322 3.06331 0.96556 -1.08214 -0.94256 1.15527 -3.08260 -3.05892 -0.96109 1.08423 1.15886 -3.02649 -0.98117 0.95147 -1.14528 3.08894 -1.15049 3.03595 0.98698 3.06694 0.97019 -1.07878 -0.94780 1.14881 -3.08841 -3.06249 -0.96587 1.08009 1.15550 -3.03107 -0.98511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000033 0.007729 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140641e-06 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 11 12 11 13 14 12 15 16 6 7 11 23 8 12 24 9 25 26 10 27 28 10 29 30 31 32 17 33 34 18 35 36 19 37 38 20 39 40 21 41 42 21 43 44 22 45 46 22 47 48 49 50 51 52 1.2784 1.2785 1.3949 1.4831 1.4792 1.395 1.4831 1.4797 1.5611 1.5642 1.5426 1.1068 1.5644 1.5426 1.1067 1.5436 1.1052 1.1069 1.544 1.1053 1.1069 1.5444 1.1089 1.1074 1.109 1.1074 1.545 1.1112 1.1015 1.5494 1.0991 1.1118 1.5447 1.1114 1.1015 1.5497 1.0991 1.112 1.5472 1.1074 1.1069 1.5469 1.1071 1.1079 1.5467 1.1074 1.1069 1.546 1.1072 1.1079 1.1103 1.1062 1.1102 1.1061 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 11 11 13 12 12 15 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 1 1 3 2 2 4 3 3 3 17 17 33 3 3 3 18 18 35 4 4 4 19 19 37 4 4 4 20 20 39 13 13 13 21 21 41 14 14 14 21 21 43 15 15 15 22 22 45 16 16 16 22 22 47 17 17 17 18 18 49 19 19 19 20 20 51 3 3 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 14 14 15 16 16 7 11 23 11 23 23 8 12 24 12 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 3 5 5 4 6 6 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 22 47 48 47 48 48 18 49 50 49 50 50 20 51 52 51 52 52 119.2418 126.6687 114.0657 119.0876 126.718 114.1853 112.617 110.0775 106.5997 111.3741 106.8082 109.1472 112.6511 110.0947 106.6264 111.1111 106.8733 109.2876 113.0975 106.7528 109.9653 109.299 109.7745 107.7748 112.977 106.9143 109.9571 109.2651 109.8301 107.724 110.4047 110.2956 109.2987 109.2688 110.4068 107.1106 110.3162 110.3393 109.3232 109.3323 110.3821 107.0948 120.3724 121.6991 117.9219 120.3528 121.6322 118.0055 111.0383 108.5532 107.2021 109.5565 111.7593 108.6329 110.9755 110.3683 108.7374 110.2475 109.0679 107.3508 111.2228 108.5514 107.1249 109.4998 111.7331 108.6071 111.0257 110.2973 108.7878 110.2691 108.995 107.3716 110.8616 108.9101 109.1814 109.8315 110.6051 107.368 111.0958 109.0026 108.9071 110.7116 109.6011 107.4324 110.776 108.9914 109.1638 109.811 110.6405 107.3791 111.1397 108.899 108.9497 110.7166 109.6394 107.4036 110.4261 109.2698 110.5994 109.2607 110.3752 106.8275 110.3517 109.2426 110.6758 109.2576 110.3685 106.8651 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 15 15 16 16 12 12 12 16 16 16 12 12 12 15 15 15 7 7 7 11 11 11 23 23 23 6 6 6 11 11 11 23 23 23 6 6 7 7 23 23 5 5 5 12 12 12 24 24 24 5 5 8 8 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 16 16 16 47 47 47 48 48 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 1 5 1 5 17 33 34 17 33 34 18 35 36 18 35 36 2 6 2 6 19 37 38 19 37 38 20 39 40 20 39 40 8 12 24 8 12 24 8 12 24 9 25 26 9 25 26 9 25 26 1 3 1 3 1 3 10 27 28 10 27 28 10 27 28 2 4 2 4 2 4 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 21 41 42 21 41 42 21 41 42 21 43 44 21 43 44 21 43 44 22 45 46 22 45 46 22 45 46 22 47 48 22 47 48 22 47 48 18 49 50 18 49 50 18 49 50 17 49 50 17 49 50 17 49 50 20 51 52 20 51 52 20 51 52 19 51 52 19 51 52 19 51 2.6814 -176.3996 -175.4313 5.4877 -121.9499 117.5594 0.3845 56.3922 -64.0984 178.7267 122.2284 -0.2982 -117.8049 -55.9681 -178.4946 63.9987 3.7336 -175.1678 -175.0972 6.0013 -123.0619 116.4049 -0.6975 55.9107 -64.6225 178.2752 123.4968 0.9576 -116.5634 -55.3832 -177.9224 64.5566 45.5013 -79.1268 162.4283 -79.4329 155.9389 37.494 162.3141 37.686 -80.7589 -49.556 70.6829 -172.6665 74.6665 -165.0946 -48.4441 -166.2446 -46.0058 70.6448 19.4704 -161.4615 -106.1733 72.8948 136.1425 -44.7894 -49.8615 70.3711 -172.9525 74.2076 -165.5598 -48.8835 -166.6416 -46.409 70.2673 18.9627 -162.1507 -106.5466 72.34 135.7591 -45.3543 56.2735 -64.5884 177.9037 -62.5011 176.637 59.1292 179.4895 58.6276 -58.8802 56.5196 -64.3925 178.0785 -62.3588 176.7292 59.2001 179.6811 58.769 -58.76 -59.0574 62.4542 -179.986 62.4151 -176.0733 -58.5136 179.9704 -58.518 59.0417 -54.7073 66.2448 -176.8023 65.1878 -173.8601 -56.9073 -174.3571 -53.4049 63.5479 54.1486 176.4093 -66.6626 176.7451 -60.9941 55.934 -65.6211 56.6397 173.5677 -54.6422 66.2835 -176.7142 65.3303 -173.744 -56.7418 -174.3018 -53.3761 63.6261 54.0255 176.2514 -66.889 176.5811 -61.193 55.6666 -65.7909 56.435 173.2946 54.2672 -65.9373 176.7387 -66.1389 173.6567 56.3326 175.5273 55.3228 -62.0012 -54.0125 66.1974 -176.6154 -175.2763 -55.0664 62.1208 66.3888 -173.4013 -56.214 54.5332 -65.6041 176.9974 -65.906 173.9567 56.5582 175.7375 55.6002 -61.7983 -54.3196 65.8086 -176.9641 -175.4853 -55.3571 61.8702 66.1884 -173.6834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 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0.62004 0.11834 0.39244 -0.44777 -0.10791 -0.09997 0.36546 -0.11514 -0.67462 -0.01035 -0.94760 -0.52632 -0.94189 0.30989 0.01451 -0.03711 -0.21377 0.46656 0.80183 -0.80576 -0.92989 -1.05242 0.84732 -0.54716 0.34923 0.18908 -0.13922 -1.13783 1.08731 -0.32794 0.62819 -0.07031 -0.37015 -0.47158 0.64168 -0.31091 -0.31055 1.14547 -0.17688 0.04869 -0.87321 -0.23377 -0.11660 -0.24589 -0.10152 -0.04192 0.03462 0.37482 -0.21721 -0.16732 -0.09518 0.10015 0.11218 -0.02558 -0.08267 -0.07796 -0.00195 -0.02014 0.00348 0.01338 -0.04184 -0.03761 -0.00145 -0.00691 0.01496 -0.05082 -0.06079 0.03515 -0.00481 0.00475 -0.00364 0.01129 -0.01673 0.00480 0.00601 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.6329 3.0666 -0.0955 3.1327 -117.4609 -130.5890 -139.2494 2.2251 -11.9589 -2.4605 11.6389 -1.4893 -10.1497 2.2251 -11.9589 -2.4605 11.2131 -39.0115 -34.8838 23.3819 13.3876 -9.8126 7.8072 -7.8620 -9.5314 1.8443 -6823.8149 -2739.3308 -1152.3335 -395.2836 264.2285 -468.3746 77.2832 236.4389 68.0236 -1645.7015 -1382.4673 -645.8235 23.9248 95.7195 -156.6509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,9,10,17,18,19,20,7,8,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:52O1O1NNCCCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s3;s3;s4;s4;s13;s14;s15;s16;s17s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4449750 0.1449238 0.1303155 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= 276 276 276 276 276 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16098 LenP2D= 49906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.60D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.083441058139 -962.042035313932 0.041405744207 -962.443447291386 -0.401411977454 -962.365272420904 0.078174870482 -962.575718154307 -0.210445733403 -962.608503957651 -0.032785803344 -962.608823667761 -0.000319710110 -962.608971283177 -0.000147615416 -962.608977054656 -0.000005771479 -962.609675684661 -0.000698630005 -962.609675450782 0.000000233878 -962.609675983872 -0.000000533090 -962.609677698538 -0.000001714666 -962.609677733680 -0.000000035142 -962.609677735369 -0.000000001689 -962.609677735661 -0.000000000292 -962.609677735689 -0.000000000028 -962.609677735667 0.000000000022 -962.609677736 18 9.581524542480e+02 -6.181847004334e+03 2.290983991502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49020732e-01 1.20649796e+00 -3.75663882e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001122234 -0.009126451 0.069820413 0.005600137 -0.012038845 -0.069180107 -0.005763020 0.009400893 -0.003644912 0.001654207 0.011103624 0.003204918 -0.003887820 0.012278897 -0.006608574 -0.001379730 0.013382427 0.005439902 -0.002441673 -0.005348150 -0.015499433 0.004105003 -0.003017980 0.015854388 0.004897266 -0.004471877 -0.000473389 -0.002750481 -0.006031147 0.000855622 0.009970570 0.010493550 -0.056735250 -0.014061131 0.009043461 0.056209673 0.003258798 -0.011309973 0.006631650 0.000050441 -0.009756576 -0.005494068 0.001593453 -0.012024299 -0.005649874 0.003733196 -0.008310187 0.006341184 0.000527751 0.002781429 0.004915452 -0.002046250 0.002802682 -0.004539479 -0.001368940 0.001632505 -0.005266529 0.000671434 0.003526400 0.004122506 0.001455406 0.008097560 -0.000724582 -0.004811023 0.007055827 0.000044925 0.001039324 -0.006976910 0.006620895 0.001965929 -0.007184581 -0.006214767 0.004244430 0.001052692 0.004940341 0.002170331 0.001054244 0.000331005 -0.004291451 -0.001178798 -0.004813502 -0.002407336 0.000065169 -0.000259444 -0.000208396 -0.000087007 0.001410083 0.000058569 -0.000515861 -0.001600936 0.000261834 -0.000061155 -0.001485492 0.000116772 -0.000401378 0.001620291 -0.000923043 0.002011794 -0.000736192 -0.002680949 0.001709456 -0.009686307 0.006317363 0.001546031 0.004268332 -0.001931663 0.002473613 0.000750588 0.000096510 0.002230976 0.000579693 0.001658631 0.003231287 0.009564010 -0.006388473 -0.001383644 -0.004327217 0.000830171 0.003009128 -0.000914229 -0.001071770 -0.001588711 -0.000772591 0.001788993 -0.000637976 0.000268244 0.000490051 -0.000655210 -0.001828228 -0.000932548 -0.001446626 0.001751396 0.001588068 -0.001041993 0.000841572 -0.001394139 -0.001313430 -0.000212156 -0.000214581 -0.000701822 0.001881116 0.001461332 -0.001027046 -0.001661280 0.001282377 -0.001831944 -0.000912191 0.000045481 0.000843963 -0.000155761 -0.000473860 -0.002131722 0.001013994 -0.000383317 0.000773692 0.000114297 0.069820413 0.011239555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.623918868337 -962.623970911857 -0.000052043520 -962.623970618673 0.000000293184 -962.623971273380 -0.000000654707 -962.623971331070 -0.000000057691 -962.623971349216 -0.000000018145 -962.623971349359 -0.000000000144 -962.623971349430 -0.000000000070 -962.623971349441 -0.000000000011 -962.623971349 9 9.576338276475e+02 -6.116591796922e+03 2.258689216462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.715233 -18.715063 -14.020288 -14.020192 -9.982786 -9.982669 -9.933213 -9.932976 -9.919322 -9.919226 -9.901787 -9.901615 -9.899963 -9.899842 -9.897427 -9.897404 -9.894984 -9.894982 -9.879098 -9.878990 -9.876023 -9.875929 -0.929445 -0.927733 -0.845101 -0.844787 -0.746737 -0.724157 -0.721804 -0.690818 -0.689726 -0.670725 -0.665240 -0.615569 -0.609174 -0.576253 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0.293057 0.293514 0.305177 0.307387 0.318059 0.318871 0.324372 0.325897 0.334749 0.339728 0.344255 0.347337 0.360818 0.363141 0.368959 0.372202 0.388224 0.390204 0.399819 0.406237 0.409359 0.415839 0.416292 0.434137 0.441178 0.444327 0.448579 0.452225 0.458215 0.460004 0.465969 0.473130 0.478138 0.485584 0.497886 0.498680 0.510775 0.519013 0.528493 0.529752 0.537855 0.542441 0.553181 0.556046 0.572742 0.596228 0.605980 0.622129 0.638188 0.666753 0.670720 0.707582 0.710553 0.735229 0.747831 0.776924 0.786156 0.793773 0.808802 0.831494 0.841078 0.859701 0.870873 0.888155 0.888801 0.905172 0.917331 0.934065 0.940101 0.948447 0.956458 0.968733 0.980538 1.000827 1.012901 1.018246 1.022299 1.030437 1.040276 1.068029 1.074617 1.075078 1.100643 1.103907 1.110976 1.112481 1.134687 1.136990 1.141003 1.148512 1.151264 1.151762 1.160842 1.163345 1.177525 1.184322 1.185626 1.203516 1.212348 1.218420 1.243442 1.252324 1.285427 1.287860 1.322942 1.335768 1.354647 1.358281 1.399752 1.455948 1.460862 1.486803 1.499608 1.524104 1.541334 1.736802 1.775656 22.429950 22.482480 22.485011 22.518969 22.555312 22.575539 22.581805 22.603241 22.603394 22.657807 22.660725 22.661936 22.663173 22.666720 22.669297 22.703757 22.704745 22.751001 31.532766 31.537037 41.588637 41.600606 29.117498 29.117510 22.046193 22.046176 15.957267 15.957326 15.958214 15.958174 15.957873 15.957863 15.957018 15.956316 15.957798 15.957816 15.958503 15.958470 15.957912 15.957899 15.957145 15.957265 15.958688 15.957396 2.373459 2.403687 2.020836 2.022046 1.378594 1.467503 1.460646 1.433736 1.435924 1.474500 1.455348 1.616635 1.601191 1.427914 1.451508 1.517497 1.403313 1.376455 1.372618 1.247037 1.206523 1.222503 1.049317 1.239952 1.199516 1.193256 1.096777 1.054810 1.201409 1.101996 1.187225 1.080586 1.228539 1.268214 1.286589 1.317979 1.502877 1.189905 1.185914 1.817485 1.284170 1.409240 1.374125 1.328409 1.479479 1.134971 1.406868 1.308647 1.215007 1.227725 1.341314 1.237176 1.379794 1.442065 1.460100 1.293512 1.362170 1.396618 2.013134 1.969209 2.246031 2.369011 2.077013 2.106316 1.118568 1.158823 1.052066 1.404829 1.419496 1.245126 1.133688 1.059435 1.158120 1.313158 1.186448 1.193200 1.217761 1.155838 1.208215 1.149173 1.222293 1.317662 0.942732 1.162985 1.299844 1.428085 1.473948 1.480354 1.549608 1.155336 1.392537 1.344090 1.334559 1.327427 1.358878 1.152495 1.186876 1.207115 1.460921 1.247403 1.522916 1.391844 1.410518 1.322200 1.185665 1.590047 1.371197 1.467991 1.322502 1.531083 1.501517 1.598427 1.579578 1.424323 1.364794 1.297926 1.434774 1.423374 1.475980 1.500383 1.764862 1.394995 1.528639 1.949816 1.569834 1.655252 1.565157 1.649814 1.585653 1.326782 1.437781 1.775891 1.850392 1.668903 2.166128 1.823597 2.169149 1.438998 1.933720 1.865622 2.147165 2.228727 2.348037 2.257113 2.296327 2.536177 2.375489 2.830712 2.309759 2.317826 2.307486 2.479143 2.455096 2.785978 2.194568 2.615929 1.936545 2.390641 2.357574 2.105434 1.866705 2.756012 1.870595 2.081780 1.918758 2.096481 1.794631 1.944380 2.130921 2.202743 2.310231 1.553387 1.832208 2.397603 2.227477 2.235997 2.245573 2.567025 2.524412 2.661175 2.943056 2.682436 2.887558 2.789941 2.739452 2.885718 2.877962 2.871596 3.035083 2.978735 3.037635 2.919923 2.967002 3.002698 2.957695 2.934243 2.896567 2.901975 2.875564 2.839964 2.805625 2.607774 2.784386 2.748027 2.757671 2.611235 2.699872 2.723386 2.881775 2.786289 2.818022 2.700350 2.979597 2.844421 2.813487 2.932410 2.770314 2.936062 2.773220 2.786333 2.915269 2.723151 2.745199 2.921106 2.747699 2.835311 2.751170 2.759275 2.894546 2.883335 3.359541 3.461653 3.554574 3.658639 5.224892 5.213864 57.412579 57.415117 57.416545 57.399511 57.411678 57.412271 57.411651 57.397139 57.397548 57.402251 57.398568 57.369172 57.377652 57.388808 57.391380 57.389590 57.366239 57.398033 80.072109 80.072458 105.843367 105.842419 9.576338276475D+02 PT6754.600S Mon Mar 5 13:19:16 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13239 0.85929 0.96408 0.84408 1.25956 1.09980 1.06568 0.42651 0.39561 0.20432 1.13239 0.85929 0.96409 0.84406 1.31890 1.04127 1.06487 0.44344 0.37530 0.20767 1.15927 0.83098 0.82190 0.73256 0.99455 1.10677 0.95440 0.11481 0.35918 0.06044 1.15927 0.83098 0.82190 0.73257 0.94577 1.14769 0.96222 0.05097 0.41185 0.07175 1.17427 0.81394 0.71568 0.66512 0.85683 0.89335 0.88953 0.04791 0.11427 0.03004 1.17427 0.81394 0.71568 0.66503 0.84990 0.90268 0.88712 0.07389 0.09441 0.02399 1.17426 0.81415 0.71896 0.66420 0.93593 0.84401 0.88959 0.21081 0.03819 0.17863 1.17426 0.81415 0.71893 0.66431 0.93757 0.84459 0.88737 0.21267 0.03633 0.17900 1.17427 0.81424 0.72209 0.62804 0.88596 0.88796 0.89418 0.13339 0.12399 0.12701 1.17427 0.81424 0.72208 0.62804 0.88503 0.88596 0.89710 0.11912 0.13287 0.13243 1.17451 0.81388 0.78716 0.27965 0.86046 0.76726 0.86929 0.06241 0.16785 0.02961 1.17451 0.81388 0.78716 0.27962 0.89040 0.73929 0.86729 0.04579 0.18107 0.03303 1.17431 0.81424 0.72972 0.64239 0.83510 0.87534 0.92254 0.13986 0.08483 0.19218 1.17432 0.81423 0.73050 0.65122 0.95537 0.88166 0.79600 0.22556 0.08849 0.10259 1.17431 0.81424 0.72974 0.64234 0.81150 0.90371 0.91776 0.11219 0.11445 0.19000 1.17432 0.81423 0.73049 0.65124 0.95589 0.87370 0.80343 0.20184 0.10768 0.10727 1.17427 0.81426 0.72490 0.60953 0.92608 0.86004 0.88144 0.21216 0.06178 0.12186 1.17428 0.81424 0.72499 0.60946 0.89454 0.85800 0.91392 0.15638 0.05407 0.17858 1.17427 0.81426 0.72490 0.60953 0.91990 0.86494 0.88272 0.19231 0.07633 0.12716 1.17428 0.81424 0.72501 0.60939 0.88680 0.86663 0.91300 0.11926 0.09349 0.17616 1.17428 0.81428 0.72384 0.61429 0.88857 0.90613 0.86967 0.13839 0.19610 0.07674 1.17428 0.81428 0.72381 0.61435 0.87964 0.91365 0.87109 0.12358 0.20736 0.08040 0.50887 0.27049 0.50887 0.27049 0.50448 0.22623 0.51781 0.27895 0.50448 0.22615 0.51780 0.27884 0.51400 0.27623 0.51608 0.28895 0.51400 0.27619 0.51608 0.28892 0.51335 0.27849 0.50240 0.24030 0.51405 0.24945 0.51183 0.27711 0.51335 0.27858 0.50241 0.24035 0.51406 0.24944 0.51183 0.27707 0.51237 0.26902 0.51391 0.28276 0.51384 0.28193 0.51293 0.28157 0.51237 0.26905 0.51391 0.28277 0.51384 0.28195 0.51293 0.28158 0.51405 0.29169 0.51564 0.26457 0.51405 0.29167 0.51563 0.26454 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.251322 -0.251286 -0.134860 -0.134965 -0.200944 -0.200898 -0.468739 -0.469184 -0.391128 -0.391133 0.187923 0.187957 -0.410511 -0.419936 -0.410241 -0.420080 -0.386336 -0.378456 -0.386336 -0.378256 -0.402282 -0.402432 0.220639 0.220644 0.269296 0.203242 0.269369 0.203352 0.209771 0.194961 0.209814 0.194995 0.208160 0.257294 0.236498 0.211061 0.208068 0.257246 0.236499 0.211098 0.218609 0.203329 0.204235 0.205502 0.218587 0.203318 0.204207 0.205485 0.194258 0.219795 0.194286 0.219825 0.00000 -9.98267 -9.93321 -9.93298 -9.91932 -9.91923 -9.90179 -9.90162 -9.89996 -9.89984 -9.89743 -9.89740 -9.89498 -9.89498 -9.87910 -9.87899 -9.87602 -9.87593 -0.92944 -0.92773 -0.84510 -0.84479 -0.74674 -0.72416 -0.72180 -0.69082 -0.68973 -0.67072 -0.66524 -0.61557 -0.60917 -0.57625 -0.56954 -0.55195 -0.54314 -0.52666 -0.51883 -0.49565 -0.48408 -0.47480 -0.42889 -0.42739 -0.42572 -0.41617 -0.41357 -0.40827 -0.39933 -0.39841 -0.39370 -0.38244 -0.37634 -0.37521 -0.37081 -0.36504 -0.35936 -0.34715 -0.34570 -0.33947 -0.33663 -0.32572 -0.32094 -0.31463 -0.31265 -0.31088 -0.30699 -0.30333 -0.29207 -0.28595 -0.28482 -0.28329 -0.28140 -0.27834 -0.27739 -0.26646 -0.25061 -0.25020 -0.19372 -0.19150 -0.18463 -0.18445 -0.01594 -0.00863 0.07964 0.07981 0.08779 0.08886 0.09314 0.09516 0.09881 0.10100 0.10539 0.10740 0.11088 0.11670 0.11743 0.12020 0.12946 0.13595 0.13776 0.14248 0.14661 0.14975 0.15720 0.16323 0.16688 0.16837 0.16890 0.16975 0.17809 0.17831 0.17921 0.18397 0.18544 0.19206 0.19422 0.19543 0.19685 0.19772 0.20536 0.20575 0.20888 0.21871 0.22077 0.22403 0.22825 0.23029 0.23294 0.23974 0.24105 0.25555 0.25714 0.26033 0.26898 0.27158 0.28113 0.28695 0.28783 0.29306 0.29351 0.30518 0.30739 0.31806 0.31887 0.32437 0.32590 0.33475 0.33973 0.34426 0.34734 0.36082 0.36314 0.36896 0.37220 0.38822 0.39020 0.39982 0.40624 0.40936 0.41584 0.41629 0.43414 0.44118 0.44433 0.44858 0.45223 0.45821 0.46000 0.46597 0.47313 0.47814 0.48558 0.49789 0.49868 0.51077 0.51901 0.52849 0.52975 0.53785 0.54244 0.55318 0.55605 0.57274 0.59623 0.60598 0.62213 0.63819 0.66675 0.67072 0.70758 0.71055 0.73523 0.74783 0.77692 0.78616 0.79377 0.80880 0.83149 0.84108 0.85970 0.87087 0.88815 0.88880 0.90517 0.91733 0.93406 0.94010 0.94845 0.95646 0.96873 0.98054 1.00083 1.01290 1.01825 1.02230 1.03044 1.04028 1.06803 1.07462 1.07508 1.10064 1.10391 1.11098 1.11248 1.13469 1.13699 1.14100 1.14851 1.15126 1.15176 1.16084 1.16335 1.17752 1.18432 1.18563 1.20352 1.21235 1.21842 1.24344 1.25232 1.28543 1.28786 1.32294 1.33577 1.35465 1.35828 1.39975 1.45595 1.46086 1.48680 1.49961 1.52410 1.54133 1.73680 1.77566 22.42995 22.48248 22.48501 22.51897 22.55531 22.57554 22.58181 22.60324 22.60339 22.65781 22.66073 22.66194 22.66317 22.66672 22.66930 22.70376 22.70475 22.75100 31.53277 31.53704 41.58864 41.60061 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 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13249 0.85922 0.96678 0.86732 1.24940 1.10765 1.02717 0.44727 0.41720 0.22680 1.13249 0.85922 0.96673 0.86757 1.30830 1.04815 1.02781 0.46154 0.40081 0.22903 1.15921 0.83105 0.81911 0.70898 0.99809 1.12407 0.95067 0.11223 0.37220 0.05039 1.15921 0.83105 0.81900 0.70948 0.95458 1.16263 0.95542 0.05255 0.42593 0.05733 1.17429 0.81395 0.71555 0.67344 0.85046 0.88867 0.88922 0.04870 0.11869 0.03020 1.17430 0.81395 0.71554 0.67395 0.84234 0.90012 0.88565 0.07878 0.09440 0.02583 1.17428 0.81415 0.72006 0.66838 0.92892 0.83981 0.88964 0.19930 0.03947 0.18719 1.17428 0.81415 0.71997 0.66937 0.93250 0.83826 0.88729 0.19924 0.04008 0.18697 1.17429 0.81425 0.72202 0.63333 0.87986 0.88286 0.89499 0.12990 0.12017 0.13215 1.17429 0.81425 0.72196 0.63379 0.87756 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0.51294 0.25486 0.51292 0.25506 0.50900 0.22663 0.51857 0.27680 0.50896 0.22675 0.51866 0.27554 0.51341 0.28015 0.51515 0.29224 0.51341 0.27989 0.51516 0.29218 0.51340 0.28376 0.50691 0.22622 0.51834 0.23578 0.51268 0.28065 0.51332 0.28384 0.50687 0.22611 0.51830 0.23649 0.51264 0.28101 0.51217 0.27572 0.51327 0.28537 0.51310 0.28478 0.51209 0.28269 0.51216 0.27594 0.51327 0.28534 0.51309 0.28483 0.51209 0.28282 0.51285 0.29620 0.51507 0.26321 0.51285 0.29630 0.51510 0.26305 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.301303 -0.301663 -0.125991 -0.127187 -0.203177 -0.204842 -0.461199 -0.462134 -0.383808 -0.384715 0.181615 0.183130 -0.395884 -0.403403 -0.395229 -0.401827 -0.378566 -0.377797 -0.378853 -0.378368 -0.405457 -0.405373 0.232203 0.232028 0.264362 0.204629 0.264282 0.205794 0.206444 0.192610 0.206693 0.192663 0.202843 0.266875 0.245882 0.206665 0.202845 0.267016 0.245213 0.206350 0.212108 0.201360 0.202115 0.205224 0.211902 0.201395 0.202076 0.205099 0.190944 0.221717 0.190844 0.221848 0.00000 -1.76046283e-01 8.12754755e-01 -2.62455004e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4475 2.0658 -0.0667 2.1148 -112.0449 -129.9734 -140.9818 3.3477 -14.3938 -2.9859 15.6218 -2.3067 -13.3151 3.3477 -14.3938 -2.9859 15.8113 -56.3085 -34.6782 22.2833 3.9323 -8.5646 8.8576 -16.0117 -10.0346 0.6589 -7703.5031 -2531.4005 -1274.3313 -508.3328 389.0464 -573.6515 93.3784 360.8480 85.1070 -1751.6920 -1560.6421 -630.8647 30.7897 135.0365 -195.3358 0 -962.6239713 5.358E-9 4.075E-5 11.614425,-1.7149798,-9.8994452,2.4889006,-10.7014653,-2.2199586 C01 [X(C18H30N2O2)] -0.1760463 0.8127548 -0.0262455 @ -0.000134948 0.000006812 0.000050191 0.000119122 -0.000115233 -0.000065157 0.000033588 0.000032351 -0.000105977 -0.000081731 -0.000002173 0.000112880 -0.000050388 0.000123150 -0.000006131 0.000033478 -0.000052636 0.000036158 -0.000015597 0.000029780 0.000038124 0.000043216 0.000043927 0.000030492 0.000012015 -0.000028103 0.000002118 0.000025062 -0.000003044 0.000020643 0.000006553 -0.000210804 0.000080287 0.000060314 0.000198114 -0.000107206 0.000033910 0.000004566 0.000037114 0.000000079 0.000024599 -0.000004027 -0.000026701 -0.000018182 -0.000034346 0.000002024 -0.000025952 -0.000020723 0.000008502 -0.000006422 0.000045632 -0.000018151 -0.000008689 -0.000024454 -0.000009535 -0.000032334 -0.000040345 0.000017780 0.000004106 -0.000009505 0.000019018 0.000038535 -0.000042305 -0.000033946 0.000001424 0.000018217 -0.000037328 -0.000015263 0.000011813 -0.000029521 0.000030443 0.000006490 -0.000008291 -0.000024235 -0.000011636 0.000001700 0.000006393 -0.000009020 0.000022972 -0.000007160 0.000023418 0.000015937 -0.000002064 0.000007439 0.000000675 0.000016554 0.000017083 -0.000000457 -0.000004007 0.000022763 -0.000006395 -0.000001451 0.000008987 0.000006554 0.000004204 0.000014400 -0.000015641 0.000023673 -0.000002027 -0.000004661 0.000021333 -0.000030846 -0.000010219 -0.000039856 0.000004789 -0.000002895 0.000001749 0.000018828 0.000001174 0.000003601 -0.000005988 -0.000010377 -0.000004747 0.000025958 0.000042446 0.000013556 -0.000004459 0.000004265 0.000005598 -0.000007443 -0.000005244 0.000000384 -0.000007389 -0.000006609 0.000000302 -0.000001134 0.000001494 -0.000016316 -0.000003082 -0.000007381 -0.000003056 -0.000007579 0.000011404 -0.000013067 -0.000017757 0.000009413 -0.000017590 -0.000007555 -0.000000618 -0.000005465 -0.000012313 0.000000010 0.000009156 -0.000012952 -0.000012652 -0.000012761 0.000008580 0.000000413 0.000013003 -0.000016730 0.000004820 0.000004536 -0.000010955 -0.000008653 0.000008764 -0.000013364 276.2047999999998 AuxInfo=1/0/N:21,22,9,10,17,18,19,20,7,8,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:52O1O1NNCCCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s3;s3;s4;s4;s13;s14;s15;s16;s17s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000265198 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,9,10,17,18,19,20,7,8,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:52O1O1NNCCCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s3;s3;s4;s4;s13;s14;s15;s16;s17s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28195.inp" -scrdir="/scratch/" chk=000265198-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 000265198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000634 0.000110 0.080053 0.023995 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.902613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1937.6447849252 280 648 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C18H30N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,9,10,17,18,19,20,7,8,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:52O1O1NNCCCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s3;s3;s4;s4;s13;s14;s15;s16;s17s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4449750 0.1449238 0.1303155 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16098 LenP2D= 49906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.60D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.098350033111 -961.968544959174 0.129805073936 -962.428361447541 -0.459816488366 -962.362508707844 0.065852739697 -962.550418232114 -0.187909524270 -962.623333816018 -0.072915583904 -962.623960923948 -0.000627107930 -962.624071763064 -0.000110839116 -962.624074601761 -0.000002838697 -962.623895653386 0.000178948375 -962.623893945605 0.000001707780 -962.623896522644 -0.000002577038 -962.623896610128 -0.000000087485 -962.623896626407 -0.000000016279 -962.623896628252 -0.000000001844 -962.623896628513 -0.000000000261 -962.623896628545 -0.000000000032 -962.623896629 17 9.576341825536e+02 -6.116591928777e+03 2.258689064669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946428. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 2.39D+02 5.98D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 6.25D+01 1.54D+00. 156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.58D-01 2.81D-02. 156 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 5.84D-05 4.89D-04. 72 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 3.38D-09 4.34D-06. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.90D-13 3.81D-08. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.13D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 701 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.202 0.059 189.327 9.320 -0.008 186.707 358.786 0.152 289.681 36.609 0.151 364.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6161S Mon Mar 5 13:45:08 2018 -18.71524 -18.71507 -14.02030 -14.02020 -9.98279 -9.98268 -9.93320 -9.93298 -9.91933 -9.91922 -9.90178 -9.90161 -9.89996 -9.89984 -9.89743 -9.89740 -9.89499 -9.89498 -9.87909 -9.87899 -9.87602 -9.87593 -0.92945 -0.92774 -0.84510 -0.84479 -0.74673 -0.72416 -0.72180 -0.69082 -0.68973 -0.67073 -0.66524 -0.61557 -0.60917 -0.57625 -0.56955 -0.55195 -0.54314 -0.52666 -0.51883 -0.49566 -0.48408 -0.47479 -0.42889 -0.42739 -0.42572 -0.41617 -0.41357 -0.40827 -0.39933 -0.39841 -0.39369 -0.38244 -0.37634 -0.37521 -0.37081 -0.36505 -0.35936 -0.34715 -0.34570 -0.33947 -0.33663 -0.32572 -0.32095 -0.31464 -0.31265 -0.31088 -0.30699 -0.30333 -0.29207 -0.28595 -0.28482 -0.28329 -0.28140 -0.27834 -0.27739 -0.26646 -0.25061 -0.25020 -0.19374 -0.19151 -0.18464 -0.18445 -0.01594 -0.00862 0.07964 0.07982 0.08778 0.08887 0.09314 0.09515 0.09881 0.10099 0.10539 0.10737 0.11088 0.11669 0.11743 0.12020 0.12946 0.13595 0.13776 0.14245 0.14659 0.14973 0.15720 0.16322 0.16684 0.16837 0.16890 0.16975 0.17809 0.17831 0.17921 0.18397 0.18544 0.19205 0.19421 0.19542 0.19686 0.19772 0.20535 0.20574 0.20888 0.21869 0.22070 0.22403 0.22823 0.23029 0.23295 0.23975 0.24105 0.25554 0.25705 0.26033 0.26898 0.27156 0.28111 0.28693 0.28781 0.29305 0.29351 0.30517 0.30741 0.31807 0.31885 0.32437 0.32589 0.33477 0.33973 0.34426 0.34734 0.36082 0.36312 0.36896 0.37219 0.38818 0.39019 0.39982 0.40626 0.40937 0.41586 0.41626 0.43413 0.44117 0.44430 0.44856 0.45211 0.45822 0.46002 0.46596 0.47315 0.47814 0.48556 0.49787 0.49875 0.51079 0.51904 0.52851 0.52975 0.53786 0.54235 0.55319 0.55608 0.57282 0.59631 0.60598 0.62206 0.63825 0.66675 0.67071 0.70761 0.71055 0.73525 0.74779 0.77692 0.78618 0.79376 0.80879 0.83153 0.84109 0.85970 0.87087 0.88816 0.88881 0.90516 0.91734 0.93404 0.94009 0.94846 0.95648 0.96873 0.98058 1.00080 1.01291 1.01824 1.02229 1.03044 1.04026 1.06800 1.07459 1.07509 1.10064 1.10391 1.11097 1.11249 1.13471 1.13699 1.14101 1.14851 1.15127 1.15176 1.16083 1.16335 1.17753 1.18432 1.18563 1.20351 1.21235 1.21842 1.24342 1.25230 1.28542 1.28785 1.32290 1.33573 1.35461 1.35828 1.39972 1.45593 1.46085 1.48679 1.49959 1.52409 1.54132 1.73681 1.77567 22.42995 22.48248 22.48502 22.51896 22.55532 22.57554 22.58181 22.60325 22.60339 22.65781 22.66073 22.66194 22.66318 22.66672 22.66930 22.70377 22.70475 22.75101 31.53276 31.53703 41.58863 41.60060 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.301250 -0.301619 -0.125925 -0.126828 -0.203046 -0.204572 -0.461085 -0.462066 -0.384107 -0.384681 0.181311 0.182776 -0.395763 -0.403616 -0.395444 -0.401801 -0.378662 -0.377543 -0.378678 -0.378323 -0.405563 -0.405579 0.232188 0.231979 0.264360 0.204576 0.264245 0.205770 0.206528 0.192643 0.206703 0.192644 0.202807 0.266891 0.245930 0.206687 0.202829 0.267099 0.245209 0.206307 0.212152 0.201383 0.202086 0.205189 0.211870 0.201378 0.202065 0.205091 0.190967 0.221730 0.190881 0.221878 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.301250 -0.301619 -0.125925 -0.126828 0.029142 0.027407 0.007851 0.007950 0.015065 0.014665 0.181311 0.182776 0.073935 0.049002 0.074484 0.049714 0.034872 0.029732 0.034570 0.028833 0.007134 0.007180 0.00000 8.20389472e-03 -8.32126543e-01 -2.59766323e-03 2.47201820e+02 5.88447168e-02 1.89326981e+02 9.31988664e+00 -8.31018228e-03 1.86707434e+02 -9.3288 -6.8050 0.0004 0.0005 0.0006 6.7905 19.0873 41.2804 47.5128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0464 41.1613 47.5123 58.9274 68.1547 68.6706 98.4407 112.6530 121.8628 146.1293 178.4799 189.6369 203.1671 247.6266 261.8394 264.1498 270.5260 339.0921 358.2498 364.2413 376.4985 391.8589 396.2566 418.2546 424.2492 432.7086 437.1457 459.3352 492.5456 525.1249 527.8208 567.5109 623.4294 650.2934 671.2295 693.7326 757.2239 771.0357 791.9952 802.5421 803.9926 826.9286 828.4588 845.9473 847.0510 859.3683 868.2281 871.2026 894.3661 906.8063 918.3094 943.1476 947.6513 949.0615 949.9288 993.1350 1008.2047 1023.8880 1043.4580 1044.8251 1062.2929 1068.8326 1087.8255 1088.4953 1095.9224 1104.7552 1121.0474 1122.4411 1127.2773 1130.1275 1147.9527 1152.5905 1153.2440 1169.6189 1202.5722 1220.4612 1234.8726 1234.9981 1247.9905 1253.1199 1256.0088 1259.0821 1259.9765 1273.4632 1277.1708 1283.4069 1320.9054 1324.9932 1329.1172 1333.0089 1336.4993 1336.7756 1337.6407 1342.6936 1343.4209 1346.5596 1347.5236 1348.7201 1356.0671 1357.0166 1359.8836 1367.7317 1414.2791 1417.7951 1455.5506 1456.1010 1461.5919 1462.4248 1462.8918 1464.7558 1465.0410 1465.7992 1468.2682 1468.8016 1474.2755 1476.8599 1477.2769 1479.7203 1551.9365 1561.3371 2944.3171 2945.4372 2951.2694 2953.1729 2966.7546 2967.0385 2970.5261 2973.8615 2983.2648 2983.4103 2986.6360 2987.1752 2990.5937 2991.4418 3002.1045 3006.4712 3027.2309 3033.4869 3035.5587 3036.1423 3044.9531 3045.0380 3053.8530 3054.1304 3058.5836 3061.5956 3087.3579 3087.7989 3107.1168 3108.0885 4.0463 4.0049 3.2405 3.6471 4.3449 4.9837 4.0573 3.6101 3.6799 3.9020 2.9274 2.4387 3.1188 2.3592 2.5362 2.2386 2.3888 2.7786 2.3816 2.7742 2.8178 1.8090 2.1059 3.5980 3.0825 3.6941 2.8593 3.0949 2.2288 2.1451 2.0730 3.4398 2.9510 3.2400 4.3138 6.2827 3.0495 2.2827 3.5184 1.5079 1.5571 2.7097 2.8958 1.4483 1.4318 2.6126 2.5161 2.1887 2.4359 2.5131 1.8258 2.2130 1.5743 1.4149 1.9441 2.6389 2.5112 2.3050 2.0245 1.9513 1.7656 2.0749 1.4174 1.4010 1.6018 2.1556 2.3713 2.3220 1.6576 1.7878 1.2893 1.3228 1.3405 1.6441 1.4949 1.6617 2.4429 2.0983 1.5946 1.3388 1.2663 1.3899 1.3548 1.2828 1.1960 1.2450 1.3146 1.3361 1.2807 1.4592 1.3494 1.3482 1.3454 1.5010 1.4813 1.4517 1.4522 1.4299 1.3700 1.3630 1.3898 1.4565 2.6030 2.7122 1.0910 1.0908 1.0933 1.0884 1.0875 1.0843 1.1037 1.0981 1.0898 1.0893 1.1031 1.1066 1.1004 1.0909 7.0612 6.5183 1.0716 1.0717 1.0698 1.0696 1.0640 1.0639 1.0584 1.0632 1.0610 1.0610 1.0612 1.0612 1.0643 1.0643 1.0794 1.0826 1.0968 1.1034 1.0960 1.0960 1.1026 1.1026 1.1032 1.1031 1.1007 1.1003 1.0929 1.0931 1.0898 1.0897 0.0009 0.0040 0.0043 0.0075 0.0119 0.0138 0.0232 0.0270 0.0322 0.0491 0.0549 0.0517 0.0758 0.0852 0.1024 0.0920 0.1030 0.1882 0.1801 0.2169 0.2353 0.1637 0.1948 0.3708 0.3269 0.4075 0.3219 0.3847 0.3186 0.3485 0.3403 0.6527 0.6758 0.8073 1.1451 1.7815 1.0302 0.7995 1.3003 0.5722 0.5930 1.0917 1.1710 0.6106 0.6053 1.1368 1.1175 0.9788 1.1480 1.2176 0.9072 1.1598 0.8330 0.7509 1.0336 1.5335 1.5039 1.4237 1.2987 1.2551 1.1739 1.3966 0.9883 0.9780 1.1335 1.5500 1.7558 1.7236 1.2411 1.3453 1.0010 1.0353 1.0504 1.3252 1.2738 1.4583 2.1949 1.8856 1.4632 1.2387 1.1770 1.2982 1.2672 1.2257 1.1494 1.2082 1.3514 1.3820 1.3330 1.5277 1.4201 1.4194 1.4184 1.5943 1.5751 1.5509 1.5536 1.5325 1.4844 1.4789 1.5143 1.6053 3.0676 3.2122 1.3619 1.3626 1.3760 1.3715 1.3712 1.3707 1.3958 1.3901 1.3843 1.3846 1.4126 1.4221 1.4150 1.4073 10.0202 9.3622 5.4732 5.4780 5.4898 5.4961 5.5175 5.5181 5.5028 5.5398 5.5634 5.5640 5.5769 5.5790 5.6082 5.6116 5.7319 5.7654 5.9219 5.9824 5.9505 5.9525 6.0232 6.0237 6.0617 6.0626 6.0666 6.0768 6.1375 6.1404 6.1987 6.2022 0.9091 0.5889 1.2305 2.5563 1.0197 2.3345 1.2832 2.9776 0.0342 1.5222 0.0700 7.4586 0.2230 0.0633 0.7719 3.5141 1.2830 13.7701 4.4008 1.9768 7.5674 1.8964 0.8551 4.0605 0.9847 0.8736 1.0063 2.4827 0.1794 2.9765 15.1894 16.4195 0.0015 2.5789 2.9877 5.2420 1.2665 0.4537 0.0338 0.1472 0.1452 2.4731 2.1633 18.3759 19.6066 0.7501 3.0321 8.5835 10.3463 1.7920 16.2313 11.4517 0.1828 15.5070 0.2689 102.2906 0.8012 6.8162 0.4122 11.5652 7.2777 0.5869 0.6508 0.9090 0.6789 5.7081 17.7480 3.4661 87.0947 24.8921 13.3171 1.9551 1.0846 0.7637 158.9605 58.7159 17.8674 9.9162 5.4859 28.0538 0.2768 73.0128 21.0182 40.7727 0.3315 10.9856 1.6954 0.0151 0.0071 0.0269 1.3553 0.4683 2.2279 9.9242 6.7677 4.2749 2.4733 0.0384 7.5309 4.3621 8.0463 2.1561 213.3316 32.4247 8.0902 9.8177 4.4547 20.5173 9.0744 6.1815 25.0479 26.9716 8.5755 11.1006 22.9074 14.2149 3.5628 3.3310 427.4579 23.8388 26.0407 26.3613 64.9463 57.5316 55.7702 35.5241 20.9205 42.0019 31.3587 24.3977 33.9245 32.7231 12.4194 56.9321 74.7419 35.1514 53.3153 41.9277 55.1118 64.5245 31.8639 38.0643 116.3920 58.5668 7.1828 49.6221 7.8050 7.2982 15.0183 14.4556 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.08 0.00 0.00 0.08 0.00 0.02 0.02 0.00 -0.03 0.00 0.00 0.00 0.08 0.00 0.00 0.07 0.00 -0.01 0.08 0.01 0.01 0.07 -0.01 0.00 0.08 0.01 0.01 0.07 -0.01 0.00 0.06 0.00 -0.01 0.05 0.00 0.03 -0.06 0.00 0.03 0.00 0.00 -0.04 -0.07 0.00 -0.04 -0.01 0.00 0.15 -0.11 0.01 0.15 -0.05 0.00 -0.14 -0.10 -0.01 -0.14 -0.05 0.00 0.18 -0.14 0.01 -0.16 -0.13 -0.01 0.00 0.08 -0.01 -0.01 0.08 0.00 -0.02 0.08 0.00 -0.01 0.08 0.02 0.02 0.08 0.00 0.01 0.07 -0.02 0.01 0.08 0.02 0.00 0.08 0.01 0.00 0.07 -0.01 0.01 0.07 -0.01 -0.02 -0.13 0.00 0.02 -0.03 0.00 0.01 0.08 -0.01 -0.04 -0.07 0.02 0.01 -0.12 0.00 -0.02 -0.04 0.00 -0.02 0.05 0.01 0.02 -0.06 -0.01 0.21 -0.04 0.01 0.16 -0.18 0.01 0.15 -0.07 0.00 0.21 0.02 -0.01 -0.19 -0.05 -0.01 -0.15 -0.16 -0.01 -0.14 -0.07 0.00 -0.19 0.00 0.01 0.12 -0.22 0.01 0.26 -0.17 0.02 -0.11 -0.20 -0.01 -0.23 -0.16 -0.01 0.10 -0.10 0.01 0.10 0.12 0.00 0.07 -0.10 0.02 0.07 0.09 0.02 0.05 -0.04 -0.01 0.05 0.05 -0.01 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