Gaussian 09 GINC-KIMIK2027 CBGUSER 000206159 EM64L-G09RevD.01 15-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 354.25369999999975 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,9,19,21,20,22,11,8,15,16,17,18,12,13,10,14,7,6,5,4,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:53OO1O1NNNCCCC3CC3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s8;s2s4s7;s5s9;s7;s7;s3s4s6;s5;s5;s1s15;s1s16;s12;s13;s12;s13;s19;s20;s21;s22;s23s25;s24s26;s8;s8;s9;s9;s11;s11;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11289.inp" -scrdir="/scratch/" chk=000206159.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 000206159 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 17 18 10 14 8 10 14 11 15 16 7 14 35 10 12 13 9 29 30 11 31 32 33 34 19 21 20 22 17 36 37 18 38 39 40 41 42 43 23 44 24 45 25 46 26 47 27 48 28 49 27 50 28 51 52 53 1.4443 1.4418 1.2048 1.2061 1.4875 1.416 1.4427 1.4999 1.4988 1.4988 1.499 1.4177 1.016 1.5733 1.521 1.5196 1.5338 1.1177 1.1144 1.5391 1.11 1.1072 1.1101 1.1128 1.4057 1.3995 1.4047 1.4004 1.5353 1.1104 1.1172 1.5377 1.1101 1.1113 1.1036 1.1039 1.1042 1.1035 1.3952 1.0928 1.3961 1.0908 1.3995 1.0906 1.3989 1.091 1.3999 1.0892 1.3993 1.0894 1.3969 1.0891 1.3974 1.0898 1.0888 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 8 8 10 11 11 15 7 7 14 6 6 6 10 10 12 4 4 4 9 9 29 8 8 8 11 11 31 2 2 4 5 5 5 9 9 33 7 7 19 7 7 20 3 3 4 5 5 5 17 17 36 5 5 5 18 18 38 1 1 1 15 15 40 1 1 1 16 16 42 12 12 23 13 13 24 12 12 25 13 13 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 10 14 14 15 16 16 14 35 35 10 12 13 12 13 13 9 29 30 29 30 30 11 31 32 31 32 32 4 7 7 9 33 34 33 34 34 19 21 21 20 22 22 4 6 6 17 36 37 36 37 37 18 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 23 44 44 24 45 45 25 46 46 26 47 47 27 48 48 28 49 49 27 50 50 28 51 51 25 52 52 26 53 53 112.3474 125.0411 122.3162 112.2105 111.4331 111.567 110.1395 111.9525 119.05 120.8681 102.0292 112.3076 109.5334 107.9455 113.1394 111.5547 112.2738 108.1088 107.6781 110.2635 110.3313 108.0453 112.454 108.2919 110.6617 109.5645 109.7505 105.8917 125.6132 127.7508 106.6293 108.2334 112.9102 110.9167 109.5965 109.3972 105.7402 117.8617 122.3407 119.7976 118.4666 121.8086 119.71 126.5747 126.6395 106.7689 108.5902 113.0749 108.07 109.8565 109.9771 107.2324 108.41 108.4005 113.0111 109.8863 109.6417 107.4607 110.7364 102.3496 108.8225 112.2625 111.8179 110.4181 110.6499 108.9235 102.4433 111.6903 112.2613 110.4614 120.061 119.7854 120.1491 120.1141 120.0146 119.8659 119.866 120.7574 119.3746 119.9398 120.9831 119.0738 120.1086 119.8522 120.0391 120.1078 119.8896 120.0022 120.319 119.6469 120.0339 120.2972 119.6509 120.0519 119.8451 120.0152 120.1395 119.8302 120.0526 120.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 10 10 10 14 14 14 8 8 14 14 8 8 10 10 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 14 14 14 35 35 35 7 7 35 35 6 6 12 12 13 13 6 6 10 10 13 13 6 6 10 10 12 12 4 4 4 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 7 7 21 21 7 7 19 19 7 7 22 22 7 7 20 20 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 12 12 44 44 13 13 45 45 12 12 46 46 13 13 47 47 19 19 48 48 20 20 49 49 21 21 50 50 22 22 51 51 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 17 17 17 18 18 18 8 8 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 15 40 41 16 42 43 9 29 30 9 29 30 2 7 2 7 3 6 3 6 9 33 34 9 33 34 17 36 37 17 36 37 18 38 39 18 38 39 10 12 13 10 12 13 3 4 3 4 2 4 2 4 2 4 19 21 19 21 19 21 20 22 20 22 20 22 11 31 32 11 31 32 11 31 32 5 33 34 5 33 34 5 33 34 23 44 23 44 25 46 25 46 24 45 24 45 26 47 26 47 1 40 41 1 40 41 1 40 41 1 42 43 1 42 43 1 42 43 27 48 27 48 28 49 28 49 27 50 27 50 28 51 28 51 25 52 25 52 26 53 26 53 23 52 23 52 24 53 24 53 58.1451 177.9851 -65.1467 -58.3545 64.7888 -178.2049 87.9847 -33.8664 -150.3726 -83.8746 154.2743 37.7681 7.3444 -173.5354 179.9174 -0.9623 -8.8742 169.7023 178.3198 -3.1037 132.6371 -105.8567 12.6207 -103.7969 17.7093 136.1867 -176.6991 61.1048 -57.4314 58.9277 -63.2684 178.1954 176.6326 57.3875 -61.6145 -59.0715 -178.3166 62.6814 -6.4923 -121.8292 113.6352 -155.4356 89.2275 -35.3081 -175.2442 6.1805 -26.94 154.4847 -176.5667 4.3378 -58.0797 122.8248 65.8631 -113.2323 177.4399 -2.4998 65.7449 -114.1949 -59.1488 120.9115 75.0821 -103.513 -171.8329 9.572 -49.8903 131.5146 -78.7477 160.0384 44.3883 41.8669 -79.347 165.003 161.1379 39.924 -75.726 -67.4819 168.9897 53.4818 53.0013 -70.527 173.965 168.8732 45.3449 -70.1631 179.5651 -1.2108 -0.4936 178.7305 -179.5026 1.0168 0.5588 -178.9218 -178.3177 2.5309 0.3077 -178.8436 178.3891 -2.2904 -0.1889 179.1316 -57.4389 -171.1481 64.106 66.694 -47.0152 -171.761 -175.5039 70.7869 -53.9589 57.877 -63.6487 171.6478 176.1829 54.6573 -70.0462 -65.9195 172.5549 47.8514 0.0676 179.9544 -179.1536 0.7332 -0.1373 -179.9225 179.0153 -0.7699 -0.2008 179.9536 179.287 -0.5586 -0.1002 179.8408 -179.4337 0.5073 0.2918 -179.8985 -179.5947 0.215 -0.1522 -179.9742 179.6328 -0.1893 -0.2257 179.9649 179.6193 -0.1901 0.2714 -179.9067 -179.6694 0.1525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 318 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 20068 LenP2D= 61294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.00D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00296 0.00335 0.00469 0.00535 0.00578 0.00583 0.00667 0.00720 0.00771 0.00929 0.01165 0.01264 0.01441 0.01616 0.01813 0.02037 0.02065 0.02084 0.02089 0.02091 0.02102 0.02106 0.02107 0.02109 0.02114 0.02115 0.02117 0.02122 0.02128 0.02130 0.02166 0.02687 0.03116 0.03595 0.04102 0.04308 0.04390 0.04765 0.04940 0.05068 0.05219 0.05304 0.05377 0.05474 0.05684 0.06196 0.06271 0.06514 0.07196 0.08224 0.08515 0.08771 0.08901 0.09003 0.09136 0.09309 0.09526 0.10837 0.11597 0.11727 0.12257 0.12569 0.12784 0.13242 0.13357 0.15355 0.15456 0.15905 0.15990 0.15993 0.15999 0.16000 0.16000 0.16000 0.16004 0.16015 0.16022 0.16140 0.18785 0.19786 0.21588 0.21792 0.21897 0.21999 0.22002 0.22020 0.22229 0.23173 0.23478 0.23652 0.24138 0.24533 0.24906 0.25092 0.25678 0.26741 0.27523 0.27894 0.28837 0.29161 0.29908 0.30411 0.30679 0.31044 0.31574 0.31859 0.32006 0.32153 0.32198 0.32429 0.32510 0.32542 0.32586 0.32694 0.32764 0.32936 0.33079 0.33229 0.33276 0.33313 0.33472 0.34504 0.34736 0.34766 0.34836 0.34853 0.34887 0.34903 0.34909 0.34929 0.34970 0.36951 0.37343 0.38220 0.38823 0.40251 0.40761 0.41551 0.41673 0.41785 0.41880 0.45040 0.45155 0.45484 0.45670 0.45800 0.45856 0.45942 0.46167 0.47771 0.82173 1.02086 RFO step: Lambda=-2.24402853D-08. 1 2 0.00142322 0.00000090 0.00000052 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 2.78870 2.77966 2.37299 2.37053 2.78973 2.63507 2.71717 2.80316 2.80898 2.80384 2.79874 2.61939 1.92497 2.96852 2.91927 2.91673 2.91939 2.08723 2.08597 2.92002 2.09203 2.09131 2.11138 2.09023 2.68074 2.67355 2.68049 2.67662 2.90269 2.11474 2.08787 2.90669 2.09157 2.11702 2.08338 2.09988 2.10138 2.08426 2.66531 2.06913 2.66738 2.07172 2.67257 2.06956 2.66913 2.06941 2.67481 2.07040 2.67210 2.07036 2.66958 2.07064 2.67084 2.07023 2.07056 2.07032 1.91198 2.19604 2.12878 1.95783 1.98778 1.97452 1.93347 1.99080 2.15014 2.12106 1.75505 1.96706 1.92199 1.87349 1.96307 1.97189 1.96470 1.87547 1.87202 1.90210 1.92856 1.92007 1.95716 1.88248 1.91621 1.91439 1.92805 1.86260 2.21272 2.20159 1.86876 1.94884 1.94850 1.88895 1.91183 1.90510 1.85783 2.07792 2.12080 2.08329 2.07888 2.12358 2.07791 2.18692 2.24621 1.85004 1.91354 1.95008 1.89372 1.90228 1.90447 1.89924 1.92058 1.91230 1.94172 1.90546 1.90330 1.87973 1.94423 1.83980 1.91323 1.94144 1.90925 1.91485 1.94090 1.91491 1.84235 1.91001 1.94049 1.91422 2.09883 2.08611 2.09818 2.10395 2.08852 2.09060 2.09961 2.08818 2.09539 2.10123 2.09811 2.08368 2.09944 2.08887 2.09488 2.09666 2.09069 2.09582 2.09820 2.08902 2.09596 2.09974 2.08917 2.09426 2.08691 2.09803 2.09824 2.08683 2.09829 2.09804 1.01594 3.12373 -1.09967 -1.00964 1.10588 -3.11601 1.75634 -0.33801 -2.40190 -1.42327 2.76557 0.70168 0.01296 -3.11255 -3.09380 0.06387 -0.03715 3.11057 3.07116 -0.06431 2.57090 -1.56542 0.47363 -1.48395 0.66291 2.70197 -3.04016 1.13215 -0.96173 0.99372 -1.11716 3.07214 3.03321 0.93799 -1.13855 -0.99356 -3.08878 1.11786 -0.00123 -1.99084 2.07300 -2.92566 1.36791 -0.85143 -3.09737 0.03782 -0.16891 2.96628 3.12034 -0.03719 -1.10329 2.02236 1.07626 -2.08127 -3.06814 0.12579 1.29868 -1.79057 -0.87555 2.31839 1.47392 -1.58632 -2.86726 0.35569 -0.74273 2.48022 -1.26742 2.90611 0.88289 0.81147 -1.29819 2.96177 2.92323 0.81357 -1.20965 -1.14040 2.97519 0.94736 0.95072 -1.21687 3.03849 2.99916 0.83157 -1.19626 -3.10076 0.02892 -0.01037 3.11931 3.10484 -0.03184 0.01575 -3.12093 -3.05363 0.10455 0.00876 -3.11624 3.05693 -0.10401 -0.00335 3.11889 -1.00944 -3.05654 1.10849 1.13009 -0.91701 -3.03516 -3.08123 1.15485 -0.96330 1.00548 -1.11290 3.05303 3.10484 0.98645 -1.13080 -1.12883 3.03597 0.91872 -0.00121 3.13872 -3.13081 0.00912 -0.00623 3.14098 3.11875 -0.01723 -0.00959 3.13526 3.12707 -0.01127 -0.00461 3.13359 -3.12701 0.01119 0.00747 -3.13797 -3.13246 0.00529 -0.00180 -3.13652 3.13417 -0.00056 -0.00209 -3.13984 3.13624 -0.00151 0.00719 -3.14127 -3.13099 0.00373 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 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-0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00005 0.00004 -0.00007 -0.00004 -0.00005 -0.00053 -0.00036 -0.00040 -0.00074 -0.00057 -0.00061 -0.00036 -0.00036 -0.00017 -0.00017 0.00030 0.00039 0.00011 0.00021 0.00021 0.00003 0.00013 0.00033 0.00015 0.00025 -0.00007 -0.00005 -0.00002 -0.00016 -0.00013 -0.00011 0.00006 0.00001 0.00002 0.00013 0.00009 0.00009 0.00006 -0.00008 -0.00002 -0.00082 -0.00096 -0.00090 -0.00006 -0.00016 0.00080 0.00070 0.00007 0.00006 0.00014 0.00014 0.00005 0.00005 -0.00006 0.00007 -0.00014 -0.00001 -0.00004 0.00009 -0.00155 -0.00150 -0.00157 -0.00152 -0.00155 -0.00151 -0.00025 -0.00029 -0.00039 -0.00039 -0.00042 -0.00053 -0.00043 -0.00046 -0.00056 -0.00023 -0.00006 -0.00009 -0.00024 -0.00008 -0.00011 -0.00015 0.00002 -0.00001 0.00003 0.00009 -0.00010 -0.00004 0.00001 -0.00002 0.00014 0.00011 0.00008 0.00014 0.00004 0.00011 -0.00006 -0.00019 -0.00001 -0.00014 0.00006 0.00001 0.00007 -0.00001 -0.00005 0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00005 0.00004 0.00007 0.00001 0.00003 -0.00006 -0.00003 -0.00005 -0.00001 -0.00011 -0.00007 -0.00008 -0.00005 -0.00005 -0.00002 -0.00001 -0.00003 0.00011 0.00010 0.00005 0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00002 0.00002 2.78872 2.77971 2.37300 2.37055 2.78966 2.63505 2.71719 2.80314 2.80899 2.80383 2.79866 2.61932 1.92498 2.96850 2.91924 2.91683 2.91936 2.08721 2.08596 2.91999 2.09201 2.09132 2.11136 2.09025 2.68075 2.67357 2.68055 2.67659 2.90266 2.11476 2.08787 2.90668 2.09158 2.11703 2.08338 2.09990 2.10139 2.08425 2.66531 2.06914 2.66737 2.07175 2.67259 2.06958 2.66917 2.06942 2.67483 2.07041 2.67213 2.07037 2.66960 2.07065 2.67085 2.07024 2.07057 2.07033 1.91192 2.19601 2.12880 1.95784 1.98777 1.97453 1.93356 1.99084 2.15020 2.12113 1.75505 1.96709 1.92203 1.87361 1.96298 1.97180 1.96466 1.87544 1.87214 1.90199 1.92862 1.92007 1.95705 1.88248 1.91624 1.91447 1.92798 1.86267 2.21269 2.20162 1.86875 1.94887 1.94841 1.88904 1.91172 1.90510 1.85790 2.07796 2.12078 2.08327 2.07871 2.12375 2.07791 2.18690 2.24625 1.85001 1.91355 1.95003 1.89373 1.90228 1.90451 1.89924 1.92059 1.91228 1.94165 1.90551 1.90330 1.87977 1.94427 1.83984 1.91322 1.94139 1.90925 1.91483 1.94091 1.91490 1.84237 1.91003 1.94046 1.91419 2.09884 2.08611 2.09817 2.10398 2.08851 2.09058 2.09962 2.08822 2.09534 2.10121 2.09813 2.08368 2.09944 2.08886 2.09488 2.09664 2.09070 2.09584 2.09820 2.08901 2.09597 2.09977 2.08914 2.09426 2.08690 2.09804 2.09825 2.08682 2.09829 2.09805 1.01600 3.12378 -1.09962 -1.00970 1.10585 -3.11606 1.75581 -0.33836 -2.40229 -1.42401 2.76501 0.70108 0.01260 -3.11291 -3.09398 0.06370 -0.03685 3.11096 3.07128 -0.06410 2.57111 -1.56540 0.47376 -1.48361 0.66307 2.70222 -3.04023 1.13210 -0.96175 0.99356 -1.11729 3.07204 3.03327 0.93801 -1.13853 -0.99343 -3.08869 1.11796 -0.00117 -1.99092 2.07298 -2.92647 1.36696 -0.85232 -3.09743 0.03766 -0.16812 2.96698 3.12041 -0.03713 -1.10315 2.02249 1.07631 -2.08123 -3.06820 0.12587 1.29854 -1.79058 -0.87559 2.31848 1.47237 -1.58782 -2.86883 0.35416 -0.74428 2.47871 -1.26767 2.90582 0.88250 0.81108 -1.29861 2.96125 2.92280 0.81311 -1.21022 -1.14063 2.97513 0.94727 0.95048 -1.21695 3.03838 2.99901 0.83158 -1.19627 -3.10073 0.02901 -0.01047 3.11927 3.10485 -0.03186 0.01589 -3.12082 -3.05355 0.10469 0.00881 -3.11613 3.05687 -0.10420 -0.00336 3.11875 -1.00939 -3.05654 1.10856 1.13009 -0.91706 -3.03516 -3.08121 1.15483 -0.96327 1.00546 -1.11294 3.05303 3.10482 0.98642 -1.13080 -1.12878 3.03601 0.91879 -0.00120 3.13875 -3.13087 0.00909 -0.00628 3.14097 3.11864 -0.01730 -0.00967 3.13522 3.12702 -0.01128 -0.00462 3.13356 -3.12690 0.01129 0.00752 -3.13796 -3.13243 0.00527 -0.00177 -3.13650 3.13415 -0.00057 -0.00210 -3.13980 3.13619 -0.00152 0.00720 -3.14126 -3.13097 0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.005608 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.065986e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 17 18 10 14 8 10 14 11 15 16 7 14 35 10 12 13 9 29 30 11 31 32 33 34 19 21 20 22 17 36 37 18 38 39 40 41 42 43 23 44 24 45 25 46 26 47 27 48 28 49 27 50 28 51 52 53 1.4757 1.4709 1.2557 1.2544 1.4763 1.3944 1.4379 1.4834 1.4864 1.4837 1.481 1.3861 1.0186 1.5709 1.5448 1.5435 1.5449 1.1045 1.1038 1.5452 1.1071 1.1067 1.1173 1.1061 1.4186 1.4148 1.4185 1.4164 1.536 1.1191 1.1049 1.5382 1.1068 1.1203 1.1025 1.1112 1.112 1.1029 1.4104 1.0949 1.4115 1.0963 1.4143 1.0952 1.4124 1.0951 1.4154 1.0956 1.414 1.0956 1.4127 1.0957 1.4134 1.0955 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 8 8 10 11 11 15 7 7 14 6 6 6 10 10 12 4 4 4 9 9 29 8 8 8 11 11 31 2 2 4 5 5 5 9 9 33 7 7 19 7 7 20 3 3 4 5 5 5 17 17 36 5 5 5 18 18 38 1 1 1 15 15 40 1 1 1 16 16 42 12 12 23 13 13 24 12 12 25 13 13 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 10 14 14 15 16 16 14 35 35 10 12 13 12 13 13 9 29 30 29 30 30 11 31 32 31 32 32 4 7 7 9 33 34 33 34 34 19 21 21 20 22 22 4 6 6 17 36 37 36 37 37 18 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 23 44 44 24 45 45 25 46 46 26 47 47 27 48 48 28 49 49 27 50 50 28 51 51 25 52 52 26 53 53 109.5486 125.8237 121.9702 112.1754 113.8913 113.1316 110.7797 114.0643 123.1937 121.5277 100.5572 112.7043 110.1218 107.3433 112.4759 112.9811 112.5689 107.4566 107.2588 108.9823 110.4982 110.0122 112.1369 107.858 109.7906 109.6866 110.469 106.7193 126.7793 126.1416 107.0721 111.6602 111.6406 108.2288 109.5398 109.1541 106.4457 119.0561 121.513 119.3638 119.1111 121.672 119.0556 125.3011 128.6986 105.9993 109.638 111.7313 108.5022 108.9924 109.1182 108.8184 110.0412 109.567 111.2522 109.1749 109.051 107.7008 111.3961 105.4128 109.6201 111.2362 109.3919 109.7128 111.2053 109.7162 105.5586 109.4355 111.182 109.6765 120.2539 119.5255 120.217 120.5474 119.6632 119.7825 120.2986 119.6438 120.057 120.3918 120.2127 119.3863 120.2888 119.6833 120.0278 120.1296 119.7877 120.0819 120.2179 119.6921 120.0897 120.3065 119.7008 119.9924 119.5711 120.208 120.2205 119.5666 120.2234 120.2089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 17 10 10 10 14 14 14 8 8 14 14 8 8 10 10 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 14 14 14 35 35 35 7 7 35 35 6 6 12 12 13 13 6 6 10 10 13 13 6 6 10 10 12 12 4 4 4 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 7 7 21 21 7 7 19 19 7 7 22 22 7 7 20 20 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 12 12 44 44 13 13 45 45 12 12 46 46 13 13 47 47 19 19 48 48 20 20 49 49 21 21 50 50 22 22 51 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 17 17 17 18 18 18 8 8 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 15 40 41 16 42 43 9 29 30 9 29 30 2 7 2 7 3 6 3 6 9 33 34 9 33 34 17 36 37 17 36 37 18 38 39 18 38 39 10 12 13 10 12 13 3 4 3 4 2 4 2 4 2 4 19 21 19 21 19 21 20 22 20 22 20 22 11 31 32 11 31 32 11 31 32 5 33 34 5 33 34 5 33 34 23 44 23 44 25 46 25 46 24 45 24 45 26 47 26 47 1 40 41 1 40 41 1 40 41 1 42 43 1 42 43 1 42 43 27 48 27 48 28 49 28 49 27 50 27 50 28 51 28 51 25 52 25 52 26 53 26 53 23 52 23 52 24 53 24 58.2093 178.9768 -63.0063 -57.8478 63.3624 -178.5343 100.6309 -19.3663 -137.6185 -81.5472 158.4556 40.2034 0.7428 -178.336 -177.2619 3.6592 -2.1283 178.2225 175.9647 -3.6845 147.3018 -89.6921 27.1371 -85.0239 37.9821 154.8114 -174.1882 64.8675 -55.1032 56.9358 -64.0085 176.0209 173.79 53.7431 -65.2343 -56.927 -176.9739 64.0487 -0.0705 -114.0668 118.7743 -167.6279 78.3757 -48.7831 -177.4662 2.1669 -9.6781 169.9551 178.7825 -2.1311 -63.2139 115.8725 61.6654 -119.2483 -175.7916 7.2075 74.4088 -102.5921 -50.1651 132.8339 84.4494 -90.8894 -164.2817 20.3794 -42.5552 142.106 -72.6178 166.5078 50.5856 46.4937 -74.3807 169.6971 167.4886 46.6141 -69.3081 -65.3402 170.4658 54.28 54.4725 -69.7215 174.0926 171.8392 47.6452 -68.5406 -177.6605 1.6571 -0.5941 178.7235 177.8942 -1.8241 0.9024 -178.816 -174.9602 5.9904 0.502 -178.5474 175.1493 -5.9595 -0.192 178.6991 -57.8367 -175.127 63.5119 64.7494 -52.5409 -173.9019 -176.5416 66.1681 -55.193 57.6099 -63.7645 174.9259 177.894 56.5196 -64.79 -64.6773 173.9482 52.6387 -0.0695 179.8356 -179.3823 0.5227 -0.3567 179.9648 178.6915 -0.987 -0.5493 179.6372 179.1679 -0.6455 -0.264 179.5414 -179.1643 0.641 0.4279 -179.7924 -179.4768 0.3029 -0.1029 -179.7096 179.5746 -0.0321 -0.1196 -179.8993 179.6931 -0.0866 0.412 -179.9813 -179.3928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25369999999975 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -3.2264 -1.1630 -0.2463 3.4384 -159.5577 -162.1309 -168.2069 4.4488 -14.5253 13.0025 3.7408 1.1676 -4.9084 4.4488 -14.5253 13.0025 -173.5184 -57.0754 27.7975 -9.1115 38.9346 -79.8023 -50.7287 -23.6688 29.6157 -19.3751 -10562.9667 -2852.6891 -2493.4171 -194.3395 -741.2570 -135.1380 -30.8809 -149.7728 35.8882 -2301.9427 -2247.1480 -918.6936 47.0497 -41.8119 -90.7915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25369999999975 AuxInfo=1/0/N:27,28,23,25,24,26,9,19,21,20,22,11,8,15,16,17,18,12,13,10,14,7,6,5,4,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:53OO1O1NNNCCCC3CC3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s8;s2s4s7;s5s9;s7;s7;s3s4s6;s5;s5;s1s15;s1s16;s12;s13;s12;s13;s19;s20;s21;s22;s23s25;s24s26;s8;s8;s9;s9;s11;s11;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2508916 0.1066608 0.1009081 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= 316 316 316 317 317 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 20115 LenP2D= 61421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.58D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 314 314 315 315 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1241.14197794821 -1240.97177266782 0.170205280393 -1241.48246469063 -0.510692022816 -1241.54806502875 -0.065600338118 -1241.62558605377 -0.077521025023 -1241.64457074122 -0.018984687449 -1241.64566018541 -0.001089444184 -1241.64579424921 -0.000134063798 -1241.64580853380 -0.000014284592 -1241.64591066221 -0.000102128412 -1241.64591811734 -0.000007455130 -1241.64591306064 0.000005056704 -1241.64592058939 -0.000007528754 -1241.64592079350 -0.000000204106 -1241.64592080036 -0.000000006865 -1241.64592080055 -0.000000000187 -1241.64592080066 -0.000000000112 -1241.64592080068 -0.000000000017 -1241.64592080 18 1.236419307980e+03 -8.163650320034e+03 3.050479679195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26935658e+00 -4.57578473e-01 -9.68972286e-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 53 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013207020 -0.010168500 0.010572372 0.034405960 -0.026437409 0.058927905 0.009651008 0.047336845 -0.049815623 -0.003797409 -0.007942224 0.000017339 -0.000333184 -0.019666033 -0.000997225 0.019690197 0.001375693 0.015560608 0.005548483 0.006144747 -0.014171607 -0.005771427 0.009306700 0.005432351 0.002997608 -0.001581381 -0.008677341 -0.035606677 0.039220728 -0.063985812 -0.002755879 0.005909295 0.000782066 0.000662271 0.003997880 0.001795361 0.006631644 -0.001808102 0.000081864 -0.016742415 -0.049531480 0.046779531 -0.009837110 0.011677711 0.006413071 -0.002531735 0.013552402 -0.001519314 -0.003972027 -0.008290308 0.005192802 0.008080798 -0.004168545 -0.004680939 0.001162999 0.002764892 0.008757306 -0.002322672 -0.003912721 -0.005064663 -0.001129044 0.004256428 -0.008510459 0.006764225 0.004428827 0.002972915 0.001664116 -0.005250259 0.007958205 -0.009593016 -0.002849800 -0.002707023 -0.001682694 -0.004181108 -0.008646444 0.002644103 0.006631432 0.007359066 -0.000371733 -0.011220717 -0.001030341 -0.007820645 0.003494414 0.007207252 -0.002081898 -0.001764143 -0.007939345 -0.002421465 -0.006221620 0.002075201 -0.000374839 -0.001800224 0.002059052 -0.002756075 0.001982663 -0.000468108 0.003548773 -0.000290361 0.001036229 0.005280309 0.002644061 0.001066813 -0.002298640 0.002716147 -0.004703118 0.003340878 -0.003425307 -0.001624546 0.008262782 -0.001877693 -0.001747985 0.000131399 -0.000471730 0.001383751 -0.001296175 -0.003924928 0.001359535 -0.007303862 0.002103813 0.000547598 -0.005488059 0.004225486 -0.000146073 -0.000931789 0.005149942 -0.004572226 0.000624341 0.003912252 -0.006487172 -0.000518270 0.000711322 0.001077973 -0.000443323 -0.003225960 -0.002417201 0.000309266 0.003573462 -0.000652834 0.002379129 -0.000030235 -0.000067242 0.000640365 -0.002556991 0.003465725 -0.003988987 -0.001294689 -0.000566205 -0.000829574 -0.001989316 -0.004091678 0.000644127 0.002392579 0.003122292 -0.000197960 -0.004796970 -0.000617500 -0.003073221 0.001169030 0.002903841 0.063985812 0.012895540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1241.66548449565 -1241.66551007801 -0.000025582369 -1241.66551021690 -0.000000138887 -1241.66558578983 -0.000075572929 -1241.66559295451 -0.000007164674 -1241.66558736493 0.000005589577 -1241.66559391979 -0.000006554863 -1241.66559419256 -0.000000272766 -1241.66559419306 -0.000000000503 -1241.66559419357 -0.000000000504 -1241.66559419366 -0.000000000093 -1241.66559419365 0.000000000010 -1241.66559419 12 1.235535107663e+03 -8.147691287162e+03 3.043018952850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-10.043766 -10.025232 -9.988932 -9.936948 -9.934878 -9.932380 -9.931271 -9.927654 -9.919201 -9.918898 -9.918721 -9.918460 -9.918147 -9.917962 -9.916657 -9.916461 -9.916339 -9.915931 -9.915038 -9.912970 -9.908004 -9.899508 -0.994618 -0.967263 -0.922097 -0.906164 -0.851668 -0.831727 -0.793432 -0.785425 -0.729008 -0.715829 -0.689522 -0.689335 -0.686536 -0.682893 -0.659344 -0.641370 -0.605640 -0.589411 -0.577518 -0.565582 -0.560072 -0.555320 -0.546825 -0.532504 -0.519004 -0.493454 -0.485792 -0.484589 -0.465219 -0.453239 -0.439764 -0.436344 -0.425527 -0.421314 -0.412309 -0.411068 -0.408990 -0.407869 -0.402167 -0.400727 -0.392045 -0.386681 -0.384550 -0.381840 -0.378560 -0.372000 -0.364723 -0.360794 -0.353846 -0.350518 -0.339943 -0.336413 -0.330916 -0.324732 -0.319583 -0.316987 -0.315229 -0.309456 -0.307904 -0.307239 -0.305172 -0.289190 -0.250489 -0.249751 -0.247198 -0.242351 -0.239608 -0.234893 -0.232175 -0.226248 -0.220971 -0.193991 -0.161962 -0.070989 -0.056615 -0.054663 -0.043574 -0.042691 0.002059 0.051124 0.059091 0.068227 0.076969 0.083601 0.086635 0.089756 0.094059 0.095802 0.101912 0.106595 0.108150 0.119725 0.121577 0.122478 0.124012 0.127287 0.128342 0.132237 0.136510 0.137384 0.141659 0.146393 0.149468 0.152227 0.154074 0.159948 0.161999 0.168237 0.170309 0.176521 0.184822 0.188343 0.191890 0.194509 0.199633 0.202286 0.203526 0.209588 0.213885 0.215035 0.224312 0.227991 0.231767 0.234590 0.238884 0.243651 0.247833 0.251844 0.255629 0.258216 0.259989 0.267598 0.275997 0.276387 0.285575 0.290265 0.296230 0.303249 0.306144 0.312342 0.315737 0.323920 0.330006 0.332823 0.335116 0.340022 0.341410 0.346063 0.348050 0.355255 0.358029 0.359156 0.362593 0.364999 0.366201 0.368837 0.375557 0.379709 0.384708 0.388194 0.393261 0.395411 0.400359 0.406887 0.411858 0.417222 0.420063 0.422016 0.425435 0.432520 0.436339 0.447185 0.453900 0.463443 0.467509 0.470402 0.480001 0.480781 0.484624 0.492266 0.493577 0.508038 0.516668 0.520015 0.530896 0.541809 0.547692 0.555597 0.577249 0.586381 0.599698 0.607959 0.609566 0.612357 0.625286 0.628373 0.633707 0.645257 0.656886 0.664908 0.678709 0.687032 0.701222 0.706856 0.718005 0.724112 0.746684 0.762550 0.771465 0.789934 0.798158 0.803759 0.822775 0.838316 0.842454 0.854201 0.856983 0.880164 0.885845 0.901650 0.902612 0.906957 0.914522 0.920557 0.926533 0.929653 0.938309 0.945538 0.953414 0.958474 0.972350 0.985991 0.988093 0.998837 1.002731 1.014224 1.031368 1.048008 1.055011 1.061448 1.080849 1.087239 1.088607 1.109124 1.116731 1.123230 1.130071 1.141863 1.153335 1.163566 1.170598 1.180285 1.186963 1.202867 1.218278 1.223282 1.236224 1.266823 1.271097 1.297200 1.311313 1.366441 1.378453 1.395176 1.446741 1.465347 1.496007 1.502907 1.527203 1.535630 1.565583 1.687367 1.715658 1.788301 22.274757 22.380905 22.390883 22.466261 22.488521 22.520197 22.543531 22.548719 22.551843 22.565414 22.575787 22.593656 22.630730 22.638558 22.658621 22.664294 22.667574 22.671655 22.684459 22.739695 22.768866 22.773615 31.479904 31.538815 31.547517 41.532378 41.541845 41.581371 29.116446 29.117461 29.118384 22.043724 22.043999 22.049520 15.958298 15.954968 15.956524 15.958127 15.954555 15.958571 15.954091 15.958477 15.955295 15.954741 15.955451 15.954652 15.955335 15.958296 15.955293 15.957489 15.954784 15.956163 15.955685 15.954169 15.957327 15.957112 2.204832 2.623485 2.392343 2.289499 1.961069 1.828027 1.557933 1.496106 1.663657 1.503779 1.511645 1.591417 1.620346 1.629972 1.616895 1.739295 1.622636 1.783911 1.540100 1.446204 1.461122 1.516906 1.528443 1.549567 1.503796 1.328987 1.044389 1.245382 1.429862 1.208856 1.225091 1.396936 1.309249 1.394584 1.278042 1.334447 1.310750 1.315327 1.549130 1.155548 1.481735 1.350329 1.502185 1.351424 1.731222 2.117640 1.423258 1.334393 1.482945 1.579964 1.247604 1.109447 1.064780 1.406716 1.336564 1.344829 1.338545 1.390889 1.434067 1.389379 1.198727 1.431347 1.792576 1.827121 2.018828 1.572970 1.506746 1.380345 1.637194 1.693930 2.136048 2.229276 1.690029 2.018210 1.460574 1.365481 1.576052 1.566312 2.295930 1.514277 1.905911 1.691040 1.574455 1.224868 1.468503 1.260948 1.192736 1.249986 1.355735 1.238772 1.385914 1.666955 1.336599 1.327226 1.410738 1.259818 1.293253 1.311368 1.330071 1.309481 1.364646 1.446314 1.372052 1.404003 1.366459 1.702326 1.395181 1.560686 1.518581 1.689838 1.707294 1.275381 1.596768 1.471002 1.535823 1.445039 1.388382 1.389197 1.233128 1.403130 1.572388 1.421621 1.368057 1.445160 1.487182 1.230342 1.526544 1.417279 1.336477 1.658875 1.592393 1.396055 1.543931 1.831838 1.336366 1.554898 1.531244 1.400562 1.563699 1.643921 1.741681 1.763414 1.814855 1.779253 1.940593 1.843687 1.917374 1.693136 1.960557 1.616584 1.619801 1.699533 1.812318 2.240534 1.687254 1.804002 1.910507 1.781815 1.774702 2.132973 1.809908 2.087726 1.776984 1.777075 2.014017 2.223877 2.085315 2.249966 1.895214 2.378376 2.058692 2.234366 2.276405 2.222903 1.980206 2.198404 2.243402 2.254634 2.047188 2.092998 2.238911 2.393882 2.560088 2.124170 2.105837 1.905846 2.172984 1.982879 2.108104 1.993087 2.387298 2.236530 2.783940 2.691723 2.199273 2.113642 2.174736 2.085469 2.115267 2.081051 2.135252 2.325856 2.702178 2.512074 2.590565 2.326457 2.589231 2.547178 2.498572 2.577684 2.556684 2.530157 2.628937 2.628476 2.722789 2.731819 2.725288 2.721786 2.735604 2.800265 2.847511 2.912592 2.816513 2.865321 2.817759 2.910176 2.924193 2.790800 2.878941 2.888239 2.930860 2.913380 2.889871 2.984985 2.874740 2.801234 3.061868 2.920173 2.915916 2.938462 2.667984 2.811189 2.876811 2.726855 2.786071 2.724900 2.641989 2.717085 2.794129 2.732824 2.697067 2.719832 2.618500 2.798109 2.856325 2.756303 2.834723 2.738704 2.791763 2.825965 2.924452 2.880986 2.842553 3.026365 3.258059 3.286476 3.100137 2.979125 3.624027 3.630393 4.068839 5.115605 5.178736 5.271650 57.407959 57.406074 57.396521 57.403780 57.402768 57.411437 57.407316 57.409291 57.406122 57.411368 57.403742 57.384089 57.390172 57.401365 57.399409 57.390870 57.379485 57.396745 57.399400 57.401368 57.380700 57.381983 80.071800 80.072918 80.074865 105.847396 105.844332 105.840624 1.235535107663D+03 PT15284.100S 2017-11-15T05:12:36.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13234 0.85942 0.94521 0.88278 1.04893 1.28182 1.10298 0.25079 0.43893 0.29607 1.13240 0.85920 0.96797 0.85022 1.21419 1.12927 1.08077 0.33428 0.35769 0.25604 1.13243 0.85924 0.97322 0.82410 1.25607 1.07891 1.08323 0.40650 0.29865 0.27375 1.15926 0.83093 0.82694 0.71816 0.98401 1.06528 1.01860 0.15950 0.27156 0.17395 1.15951 0.83078 0.83683 0.77682 0.89224 1.18835 0.89772 0.06067 0.40489 0.06519 1.15921 0.83102 0.81882 0.78088 0.97808 1.07488 1.03948 0.19235 0.30541 0.26199 1.17432 0.81358 0.71866 0.71559 0.88922 0.88919 0.80682 0.04573 0.05921 -0.00619 1.17433 0.81423 0.73405 0.65593 0.74986 0.91561 0.96368 0.05056 0.13341 0.16671 1.17431 0.81417 0.72969 0.60550 0.89931 0.87412 0.88659 0.14815 0.09150 0.14839 1.17447 0.81384 0.78451 0.28951 0.89563 0.78535 0.82723 0.10930 0.11494 0.09550 1.17434 0.81419 0.73120 0.64988 0.88700 0.88972 0.85226 0.13361 0.13330 0.09564 1.17435 0.81381 0.75119 0.40632 0.79336 0.88120 0.93366 0.22862 -0.19751 -0.21785 1.17435 0.81383 0.75306 0.38282 0.90021 0.83887 0.86776 -0.18019 0.05000 -0.07448 1.17444 0.81435 0.79154 0.13004 0.84660 0.82598 0.84467 0.18948 0.11865 0.11256 1.17432 0.81415 0.73136 0.63511 0.94021 0.89617 0.80165 0.18249 0.17464 0.04388 1.17434 0.81418 0.73550 0.61094 0.79465 0.92972 0.90676 0.05104 0.19564 0.14034 1.17439 0.81414 0.74731 0.59499 0.72357 0.95407 0.92062 0.04824 0.19634 0.15061 1.17439 0.81415 0.74720 0.59601 0.93065 0.90962 0.75871 0.16687 0.16630 0.05563 1.17434 0.81397 0.75270 0.54603 0.76204 0.93106 0.93948 0.21320 0.00423 0.20830 1.17434 0.81398 0.75101 0.54219 0.91790 0.83654 0.88218 0.04537 0.20667 0.22872 1.17435 0.81400 0.75018 0.54960 0.76530 0.93490 0.93281 0.24612 0.06945 0.19639 1.17434 0.81396 0.75175 0.56343 0.94823 0.81890 0.86711 0.17007 0.18579 0.10698 1.17438 0.81409 0.75504 0.52413 0.75975 0.93295 0.93123 0.23916 0.04319 0.07182 1.17438 0.81409 0.75526 0.52321 0.94014 0.81914 0.86365 0.14890 0.14716 0.04940 1.17438 0.81410 0.75471 0.51761 0.76217 0.92425 0.93615 0.23905 -0.00402 0.10749 1.17438 0.81408 0.75532 0.52324 0.91755 0.82477 0.87949 -0.03655 0.20643 0.17958 1.17439 0.81413 0.75569 0.52954 0.76019 0.94564 0.91411 0.23214 0.14231 -0.02109 1.17439 0.81412 0.75606 0.53053 0.92893 0.81765 0.87303 0.07116 0.15120 0.12771 0.50120 0.25144 0.50654 0.25931 0.51073 0.27615 0.51199 0.26877 0.51561 0.28136 0.51368 0.25015 0.49111 0.18127 0.51354 0.29052 0.50460 0.22278 0.51347 0.28271 0.51234 0.28881 0.51619 0.27332 0.51617 0.29308 0.51570 0.29302 0.51624 0.27348 0.51408 0.22115 0.51792 0.22344 0.51565 0.21359 0.51789 0.22812 0.51881 0.24875 0.51862 0.24782 0.51919 0.24886 0.51827 0.24741 0.51901 0.24709 0.51840 0.24469 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.239264 -0.182031 -0.186110 -0.208194 -0.113006 -0.442119 -0.106126 -0.358368 -0.371733 0.109722 -0.361150 0.432869 0.473757 0.151702 -0.393962 -0.353118 -0.324269 -0.319526 -0.345341 -0.398870 -0.433107 -0.400572 -0.245751 -0.235333 -0.225903 -0.238296 -0.247050 -0.244788 0.247367 0.234153 0.213126 0.219240 0.203030 0.236167 0.327618 0.195940 0.272622 0.203811 0.198843 0.210486 0.190746 0.191276 0.210283 0.264763 0.258644 0.270754 0.253992 0.232434 0.233563 0.231943 0.234321 0.233904 0.236911 0.00000 -13.98620 -10.04377 -10.02523 -9.98893 -9.93695 -9.93488 -9.93238 -9.93127 -9.92765 -9.91920 -9.91890 -9.91872 -9.91846 -9.91815 -9.91796 -9.91666 -9.91646 -9.91634 -9.91593 -9.91504 -9.91297 -9.90800 -9.89951 -0.99462 -0.96726 -0.92210 -0.90616 -0.85167 -0.83173 -0.79343 -0.78543 -0.72901 -0.71583 -0.68952 -0.68934 -0.68654 -0.68289 -0.65934 -0.64137 -0.60564 -0.58941 -0.57752 -0.56558 -0.56007 -0.55532 -0.54682 -0.53250 -0.51900 -0.49345 -0.48579 -0.48459 -0.46522 -0.45324 -0.43976 -0.43634 -0.42553 -0.42131 -0.41231 -0.41107 -0.40899 -0.40787 -0.40217 -0.40073 -0.39205 -0.38668 -0.38455 -0.38184 -0.37856 -0.37200 -0.36472 -0.36079 -0.35385 -0.35052 -0.33994 -0.33641 -0.33092 -0.32473 -0.31958 -0.31699 -0.31523 -0.30946 -0.30790 -0.30724 -0.30517 -0.28919 -0.25049 -0.24975 -0.24720 -0.24235 -0.23961 -0.23489 -0.23218 -0.22625 -0.22097 -0.19399 -0.16196 -0.07099 -0.05661 -0.05466 -0.04357 -0.04269 0.00206 0.05112 0.05909 0.06823 0.07697 0.08360 0.08663 0.08976 0.09406 0.09580 0.10191 0.10660 0.10815 0.11973 0.12158 0.12248 0.12401 0.12729 0.12834 0.13224 0.13651 0.13738 0.14166 0.14639 0.14947 0.15223 0.15407 0.15995 0.16200 0.16824 0.17031 0.17652 0.18482 0.18834 0.19189 0.19451 0.19963 0.20229 0.20353 0.20959 0.21389 0.21504 0.22431 0.22799 0.23177 0.23459 0.23888 0.24365 0.24783 0.25184 0.25563 0.25822 0.25999 0.26760 0.27600 0.27639 0.28557 0.29027 0.29623 0.30325 0.30614 0.31234 0.31574 0.32392 0.33001 0.33282 0.33512 0.34002 0.34141 0.34606 0.34805 0.35525 0.35803 0.35916 0.36259 0.36500 0.36620 0.36884 0.37556 0.37971 0.38471 0.38819 0.39326 0.39541 0.40036 0.40689 0.41186 0.41722 0.42006 0.42202 0.42543 0.43252 0.43634 0.44718 0.45390 0.46344 0.46751 0.47040 0.48000 0.48078 0.48462 0.49227 0.49358 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0.12385 0.08849 1.17439 0.81383 0.74940 0.43762 0.78600 0.86846 0.93054 0.24245 -0.18102 -0.21933 1.17439 0.81388 0.75104 0.41808 0.88411 0.86302 0.83722 -0.14393 -0.02934 -0.00726 1.17447 0.81436 0.79131 0.12939 0.84043 0.81575 0.84589 0.19699 0.12376 0.10257 1.17432 0.81419 0.73344 0.61794 0.94913 0.85245 0.83705 0.18802 0.13547 0.05405 1.17433 0.81420 0.73422 0.60668 0.79982 0.93587 0.90021 0.06150 0.19434 0.11671 1.17441 0.81414 0.74517 0.61003 0.71569 0.95766 0.91130 0.06010 0.19638 0.13630 1.17441 0.81415 0.74460 0.61090 0.95122 0.82980 0.80473 0.18446 0.12678 0.07462 1.17438 0.81399 0.75306 0.55480 0.75146 0.92413 0.94006 0.21697 0.00232 0.20469 1.17437 0.81400 0.75109 0.55641 0.90347 0.87156 0.84308 0.04335 0.20138 0.22512 1.17438 0.81402 0.74959 0.56412 0.75740 0.92755 0.93141 0.24997 0.06585 0.18120 1.17438 0.81399 0.75208 0.57482 0.93558 0.84671 0.83387 0.15742 0.16280 0.13030 1.17441 0.81413 0.75495 0.53565 0.75033 0.92405 0.93146 0.24948 0.03859 0.06633 1.17441 0.81412 0.75468 0.53519 0.92571 0.85149 0.82894 0.14790 0.10016 0.10536 1.17441 0.81413 0.75455 0.53078 0.75287 0.91573 0.93594 0.24568 0.00593 0.09625 1.17441 0.81411 0.75492 0.53564 0.90196 0.86190 0.84149 -0.02286 0.18408 0.19080 1.17443 0.81415 0.75565 0.54229 0.74978 0.94018 0.91084 0.24366 0.13902 -0.02663 1.17443 0.81414 0.75613 0.54183 0.91593 0.84704 0.83765 0.08404 0.10248 0.16843 0.50398 0.23955 0.51088 0.25390 0.51293 0.27965 0.51099 0.25492 0.51315 0.28952 0.51622 0.26192 0.48617 0.17960 0.51053 0.30182 0.51079 0.23718 0.51519 0.28327 0.50928 0.29957 0.51608 0.27344 0.51196 0.29099 0.51216 0.29999 0.51601 0.27307 0.51286 0.22198 0.51471 0.22813 0.51409 0.22639 0.51580 0.23394 0.51559 0.25456 0.51575 0.25373 0.51576 0.25522 0.51542 0.25370 0.51552 0.25281 0.51541 0.25098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.249646 -0.214240 -0.232804 -0.188239 -0.105697 -0.451025 -0.028902 -0.353753 -0.401605 0.099264 -0.344395 0.397657 0.438800 0.165072 -0.356052 -0.337864 -0.321177 -0.315663 -0.335866 -0.383837 -0.415490 -0.381942 -0.239376 -0.237976 -0.226263 -0.236455 -0.243368 -0.242102 0.256469 0.235228 0.207420 0.234087 0.197325 0.221859 0.334228 0.187651 0.252029 0.201545 0.191150 0.210482 0.197053 0.187846 0.210927 0.265159 0.257155 0.259516 0.250262 0.229850 0.230518 0.229024 0.230878 0.231671 0.233614 0.00000 -1.33348123e+00 -4.68181476e-01 -2.12774026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3894 -1.1900 -0.5408 3.6327 -161.2785 -158.0002 -170.9973 7.1470 -15.5874 12.5226 2.1468 5.4251 -7.5719 7.1470 -15.5874 12.5226 -185.5787 -51.3676 18.8838 -9.0541 59.2007 -67.5462 -49.1273 -31.8502 33.9738 -18.7280 -10411.2431 -2966.1149 -2534.3977 160.5398 -616.1702 26.4063 37.8230 5.6670 90.1293 -2255.3687 -2188.7382 -925.2996 69.5632 -29.9104 -41.0177 0 -1241.6655942 4.746E-9 1.105E-5 1.5961053,4.0334329,-5.6295382,5.3136221,-11.5888539,9.3102288 C01 [X(C22H25N3O3)] -1.3334812 -0.4681815 -0.212774 @ 0.000003226 -0.000016389 0.000010346 0.000002925 -0.000003119 -0.000014458 0.000002048 0.000021657 -0.000004158 0.000024866 -0.000002353 -0.000005123 0.000016502 -0.000009390 -0.000002740 0.000014497 0.000024533 0.000032262 0.000013741 -0.000021136 -0.000068367 -0.000019323 -0.000002428 0.000001701 0.000008747 0.000002791 0.000000946 -0.000003899 0.000014064 0.000031484 -0.000013602 0.000004441 0.000005945 -0.000015639 0.000017594 0.000009762 0.000017977 0.000022150 0.000042590 -0.000007169 -0.000032428 0.000002660 -0.000011222 -0.000003710 0.000015340 0.000013763 0.000007410 -0.000001383 -0.000000757 -0.000007518 -0.000011361 -0.000001723 -0.000002696 -0.000008318 0.000007178 -0.000010035 -0.000006890 -0.000013641 0.000005817 -0.000002600 -0.000000357 0.000011157 0.000006159 -0.000000780 -0.000007934 -0.000010110 -0.000001439 0.000006532 -0.000000872 -0.000002405 -0.000004813 -0.000006426 -0.000003304 0.000001916 -0.000008930 -0.000004240 -0.000002697 0.000004757 -0.000003401 -0.000003779 -0.000009329 0.000001483 0.000004153 0.000007304 -0.000004289 -0.000006140 0.000000340 0.000013873 0.000007559 0.000005223 -0.000001342 0.000002071 0.000012574 -0.000002491 -0.000005788 0.000000230 0.000001150 0.000015439 0.000000297 -0.000010812 -0.000003061 -0.000001792 0.000000239 -0.000004403 -0.000008245 0.000000968 -0.000004076 -0.000006178 -0.000002982 -0.000002236 0.000000246 -0.000003295 0.000002933 -0.000001438 -0.000004613 -0.000005732 0.000001733 -0.000005536 -0.000005472 -0.000002345 -0.000001620 -0.000004974 0.000002558 0.000001986 -0.000001461 0.000005939 -0.000003558 -0.000002678 0.000000091 -0.000001335 -0.000000545 -0.000001409 -0.000002117 -0.000000335 -0.000001109 0.000002953 0.000001840 -0.000008780 0.000005280 -0.000001760 0.000006813 -0.000002129 -0.000001506 -0.000004432 -0.000001990 0.000001014 -0.000001347 -0.000002228 0.000005899 -0.000008261 0.000003333 -0.000000930 0.000004543 -0.000002838 0.000001239 -0.000008584 -0.000000654 -0.000000687 0.000003141 354.25369999999975 AuxInfo=1/0/N:27,28,23,25,24,26,9,19,21,20,22,11,8,15,16,17,18,12,13,10,14,7,6,5,4,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:53OO1O1NNNCCCC3CC3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s8;s2s4s7;s5s9;s7;s7;s3s4s6;s5;s5;s1s15;s1s16;s12;s13;s12;s13;s19;s20;s21;s22;s23s25;s24s26;s8;s8;s9;s9;s11;s11;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000206159 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H25N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25369999999975 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,9,19,21,20,22,11,8,15,16,17,18,12,13,10,14,7,6,5,4,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:53OO1O1NNNCCCC3CC3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s8;s2s4s7;s5s9;s7;s7;s3s4s6;s5;s5;s1s15;s1s16;s12;s13;s12;s13;s19;s20;s21;s22;s23s25;s24s26;s8;s8;s9;s9;s11;s11;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12293.inp" -scrdir="/scratch/" chk=000206159-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 000206159 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000066 0.075701 0.023801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.866061e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2627.4717218574 330 772 330 101 101 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 53 53 53 1.00e+00 60 F C22H25N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25369999999975 AuxInfo=1/0/N:27,28,23,25,24,26,9,19,21,20,22,11,8,15,16,17,18,12,13,10,14,7,6,5,4,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:53OO1O1NNNCCCC3CC3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s8;s2s4s7;s5s9;s7;s7;s3s4s6;s5;s5;s1s15;s1s16;s12;s13;s12;s13;s19;s20;s21;s22;s23s25;s24s26;s8;s8;s9;s9;s11;s11;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2508916 0.1066608 0.1009081 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= 23871 NPrTT= 121941 LenC2= 20115 LenP2D= 61421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.58D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 313 314 314 314 314 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1241.16289702542 -1241.28087533823 -0.117978312805 -1241.41426922936 -0.133393891133 -1240.66264416634 0.751625063020 -1241.62058913826 -0.957944971924 -1241.66203584794 -0.041446709673 -1241.66533915514 -0.003303307204 -1241.66564732847 -0.000308173325 -1241.66571348590 -0.000066157431 -1241.66557251660 0.000140969295 -1241.66557869777 -0.000006181169 -1241.66557257528 0.000006122491 -1241.66558302671 -0.000010451430 -1241.66558339635 -0.000000369639 -1241.66558340065 -0.000000004301 -1241.66558340107 -0.000000000417 -1241.66558340111 -0.000000000045 -1241.66558340109 0.000000000023 -1241.66558340 18 1.235535126455e+03 -8.147691472728e+03 3.043019041015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523232 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.28D+02 6.68D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.72D+02 2.11D+00. 159 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 8.02D-01 6.57D-02. 159 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 4.11D-04 1.13D-03. 110 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.02D-07 1.65D-05. 13 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 8.70D-12 2.74D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 3.21D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 762 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.654 -5.939 258.375 20.891 4.989 242.921 408.316 -27.278 468.371 27.789 4.660 500.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12107.400S 2017-11-15T06:03:21.000+01:00 -18.76385 -18.75455 -18.74917 -14.06004 -14.04360 -13.98618 -10.04377 -10.02523 -9.98894 -9.93695 -9.93488 -9.93237 -9.93128 -9.92764 -9.91920 -9.91890 -9.91872 -9.91846 -9.91815 -9.91796 -9.91665 -9.91645 -9.91634 -9.91593 -9.91504 -9.91297 -9.90799 -9.89952 -0.99462 -0.96727 -0.92209 -0.90617 -0.85167 -0.83172 -0.79344 -0.78543 -0.72901 -0.71583 -0.68952 -0.68933 -0.68653 -0.68289 -0.65934 -0.64137 -0.60564 -0.58941 -0.57751 -0.56558 -0.56007 -0.55532 -0.54682 -0.53251 -0.51901 -0.49345 -0.48580 -0.48459 -0.46522 -0.45324 -0.43976 -0.43635 -0.42553 -0.42131 -0.41231 -0.41106 -0.40899 -0.40787 -0.40217 -0.40072 -0.39205 -0.38668 -0.38455 -0.38184 -0.37856 -0.37200 -0.36472 -0.36079 -0.35385 -0.35052 -0.33994 -0.33641 -0.33092 -0.32473 -0.31958 -0.31699 -0.31523 -0.30946 -0.30791 -0.30724 -0.30517 -0.28919 -0.25049 -0.24976 -0.24719 -0.24235 -0.23961 -0.23489 -0.23218 -0.22625 -0.22098 -0.19398 -0.16195 -0.07100 -0.05662 -0.05466 -0.04357 -0.04269 0.00206 0.05112 0.05910 0.06822 0.07696 0.08357 0.08662 0.08975 0.09405 0.09579 0.10192 0.10659 0.10814 0.11973 0.12157 0.12247 0.12401 0.12729 0.12834 0.13223 0.13651 0.13738 0.14165 0.14639 0.14947 0.15222 0.15407 0.15995 0.16201 0.16824 0.17031 0.17651 0.18482 0.18835 0.19190 0.19450 0.19963 0.20228 0.20354 0.20959 0.21389 0.21504 0.22432 0.22799 0.23177 0.23459 0.23888 0.24363 0.24782 0.25183 0.25564 0.25822 0.25999 0.26759 0.27598 0.27637 0.28558 0.29026 0.29623 0.30325 0.30615 0.31234 0.31572 0.32394 0.33001 0.33285 0.33510 0.34003 0.34143 0.34606 0.34804 0.35525 0.35804 0.35914 0.36260 0.36500 0.36619 0.36883 0.37557 0.37970 0.38470 0.38820 0.39327 0.39540 0.40036 0.40688 0.41186 0.41722 0.42007 0.42200 0.42543 0.43251 0.43634 0.44719 0.45389 0.46342 0.46749 0.47037 0.48000 0.48078 0.48462 0.49227 0.49358 0.50803 0.51666 0.52001 0.53088 0.54182 0.54768 0.55559 0.57725 0.58637 0.59970 0.60796 0.60956 0.61238 0.62531 0.62838 0.63372 0.64528 0.65689 0.66494 0.67870 0.68706 0.70122 0.70687 0.71803 0.72411 0.74665 0.76254 0.77144 0.78994 0.79820 0.80377 0.82278 0.83829 0.84245 0.85421 0.85697 0.88015 0.88587 0.90164 0.90261 0.90696 0.91453 0.92053 0.92653 0.92966 0.93831 0.94556 0.95342 0.95846 0.97235 0.98595 0.98811 0.99883 1.00273 1.01423 1.03139 1.04802 1.05503 1.06145 1.08085 1.08724 1.08862 1.10913 1.11674 1.12323 1.13007 1.14187 1.15333 1.16358 1.17060 1.18029 1.18696 1.20287 1.21829 1.22328 1.23622 1.26682 1.27108 1.29719 1.31132 1.36642 1.37846 1.39518 1.44674 1.46535 1.49601 1.50290 1.52720 1.53563 1.56555 1.68738 1.71566 1.78828 22.27475 22.38090 22.39088 22.46627 22.48852 22.52020 22.54353 22.54872 22.55184 22.56543 22.57578 22.59366 22.63074 22.63856 22.65862 22.66431 22.66757 22.67165 22.68446 22.73969 22.76886 22.77361 31.47990 31.53883 31.54750 41.53239 41.54185 41.58136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.249700 -0.214176 -0.232845 -0.187941 -0.105758 -0.451155 -0.028617 -0.353680 -0.401860 0.098897 -0.344519 0.397544 0.438599 0.165143 -0.355846 -0.337783 -0.321072 -0.315618 -0.336004 -0.383784 -0.415169 -0.382075 -0.239319 -0.237966 -0.226334 -0.236472 -0.243357 -0.242117 0.256466 0.235219 0.207479 0.234148 0.197370 0.221918 0.334265 0.187576 0.251981 0.201535 0.191130 0.210449 0.197009 0.187820 0.210911 0.265222 0.257177 0.259444 0.250281 0.229846 0.230509 0.229037 0.230896 0.231668 0.233626 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.249700 -0.214176 -0.232845 -0.187941 -0.105758 -0.116890 -0.028617 0.138005 0.039767 0.098897 0.074769 0.397544 0.438599 0.165143 0.083711 0.054882 0.086387 0.083114 -0.070782 -0.126606 -0.155725 -0.131794 -0.009473 -0.007457 0.002704 -0.005576 -0.011689 -0.008490 0.00000 -1.33860924e+00 4.78329756e-01 1.50195578e-01 2.64654354e+02 -5.93858487e+00 2.58375021e+02 2.08910314e+01 4.98925180e+00 2.42920693e+02 -9.4866 -6.1536 -0.0008 0.0002 0.0008 2.4688 6.6097 19.3118 21.6878 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5923 19.2152 21.3214 24.1289 43.1773 50.5383 57.6385 65.1287 79.2258 93.4630 103.0300 141.7615 152.0125 214.0173 216.0835 236.5862 242.2558 252.6136 262.5510 298.9523 303.5666 313.1126 340.6810 346.5398 354.8927 380.3727 398.8831 399.3908 403.6604 445.6581 467.8166 487.8465 490.4300 500.9342 517.0417 579.0494 586.9417 595.5699 615.3887 616.6500 663.5451 672.8298 680.7408 693.0363 701.2573 707.2348 717.4523 734.2204 767.4005 777.4572 795.0047 806.5709 839.5805 851.1776 858.2617 861.7397 875.3762 897.4983 906.8336 927.1680 930.0733 947.9270 978.2460 982.8697 987.8657 990.5318 993.6537 998.5821 1000.7597 1005.1941 1027.0525 1027.9686 1030.2933 1050.2684 1055.0033 1066.9987 1080.0124 1084.1785 1091.0734 1095.3754 1106.6990 1109.6133 1142.3281 1143.4998 1173.0169 1175.3432 1181.6675 1190.7241 1192.2937 1197.1196 1206.1632 1216.4988 1222.7159 1254.7753 1267.6608 1284.0311 1295.4502 1316.8524 1317.4086 1325.1301 1330.5688 1334.9971 1340.6569 1348.2466 1352.9451 1359.6012 1368.3030 1369.9085 1378.1611 1382.6066 1387.9745 1434.3084 1437.9745 1441.8588 1446.7928 1449.6938 1449.8792 1455.4549 1461.1441 1479.0276 1480.1172 1482.8617 1590.1472 1593.5471 1609.0192 1611.1170 1641.9373 1709.4868 2854.5909 2866.5726 2886.5048 2949.3016 2959.7312 2996.2261 3020.0243 3022.8653 3027.3899 3049.4224 3057.1971 3076.4978 3083.7994 3088.8411 3124.6218 3126.9165 3132.0349 3135.7068 3142.9107 3147.9660 3152.6911 3156.6964 3167.4500 3168.1136 3599.0858 5.2738 3.7090 4.2175 4.7710 4.1479 3.7334 5.1969 5.5426 5.5969 5.2080 5.2356 5.4801 5.8738 3.6249 4.6790 2.2424 2.9236 3.2356 5.8404 3.5106 3.2952 5.3571 3.5431 5.4428 2.9939 2.4113 2.7888 2.6530 2.8392 2.6894 2.7373 2.3336 1.8656 2.9700 2.4778 2.4406 4.5760 6.0119 6.3883 6.3903 6.1333 4.6403 5.2812 5.2751 1.7129 1.8094 4.0580 3.7135 2.1195 2.0662 2.6868 3.3860 1.6049 1.2534 1.2551 2.8388 2.7455 2.3871 3.9957 1.5689 1.6775 2.0823 1.3982 1.4497 3.2615 5.9082 3.8221 1.3413 1.3873 2.2957 2.3284 2.1751 2.1641 2.4977 2.0486 2.4442 2.7837 2.1354 1.7243 3.1555 2.3931 2.3103 2.4985 2.2700 1.0970 1.0527 2.1793 1.0762 1.3358 1.1368 3.8589 1.3525 3.0765 1.4659 1.3102 1.5100 1.2536 1.3498 1.5494 1.3415 1.3365 1.4893 1.4585 1.4264 1.5498 1.4618 1.4923 1.8276 6.7471 8.8973 1.4239 2.2210 2.2326 1.0833 1.0832 1.0968 1.1084 1.0992 1.0920 1.1172 2.0985 2.1841 6.0601 6.2772 6.0010 6.0160 11.2334 9.7095 1.0705 1.0697 1.0705 1.0665 1.0664 1.0609 1.0619 1.0873 1.0881 1.0903 1.0996 1.0962 1.0977 1.1058 1.0858 1.0848 1.0872 1.0880 1.0920 1.0923 1.0961 1.0959 1.1015 1.1012 1.0800 0.0001 0.0008 0.0011 0.0016 0.0046 0.0056 0.0102 0.0139 0.0207 0.0268 0.0327 0.0649 0.0800 0.0978 0.1287 0.0740 0.1011 0.1217 0.2372 0.1849 0.1789 0.3094 0.2423 0.3851 0.2222 0.2056 0.2614 0.2493 0.2726 0.3147 0.3530 0.3272 0.2644 0.4391 0.3903 0.4821 0.9288 1.2564 1.4254 1.4317 1.5911 1.2377 1.4419 1.4928 0.4963 0.5332 1.2307 1.1795 0.7354 0.7358 1.0005 1.2979 0.6665 0.5350 0.5447 1.2420 1.2395 1.1329 1.9360 0.7946 0.8550 1.1024 0.7883 0.8251 1.8753 3.4154 2.2234 0.7880 0.8186 1.3667 1.4471 1.3542 1.3535 1.6233 1.3434 1.6395 1.9130 1.4789 1.2094 2.2307 1.7269 1.6759 1.9209 1.7489 0.8893 0.8568 1.7929 0.8990 1.1188 0.9599 3.3077 1.1792 2.7099 1.3599 1.2405 1.4668 1.2395 1.3791 1.5844 1.3879 1.3941 1.5638 1.5445 1.5277 1.6715 1.5920 1.6462 2.0208 7.5504 10.0208 1.6162 2.6920 2.7200 1.3269 1.3358 1.3581 1.3728 1.3720 1.3737 1.4399 2.7087 2.8296 9.0282 9.3917 9.1536 9.2005 17.8432 16.7178 5.1395 5.1789 5.2551 5.4657 5.5039 5.6117 5.7064 5.8537 5.8755 5.9735 6.0551 6.1132 6.1505 6.2161 6.2461 6.2491 6.2839 6.3028 6.3553 6.3777 6.4192 6.4342 6.5111 6.5120 8.2423 0.0811 0.0402 0.3106 0.0892 0.0121 0.4285 1.1594 0.0693 0.7570 0.3746 0.1043 4.6948 4.4244 0.8180 0.2195 2.6999 3.7267 5.5311 1.8888 4.8275 6.0566 0.5295 23.5046 0.7897 8.9943 2.7845 0.1206 2.0470 0.6660 3.5186 0.9089 36.7228 70.0411 19.5619 41.0381 7.1999 21.0514 14.7376 1.3925 1.1649 13.7487 1.0264 15.5720 14.1450 43.3463 60.0826 23.3102 13.1026 51.9215 29.8361 22.1357 9.4350 0.0916 0.1038 1.9328 5.3795 5.2741 5.9520 9.4959 1.2499 4.8458 47.8188 0.3314 0.8242 5.0526 1.0231 1.4414 0.2553 1.3432 23.2341 7.6575 12.7792 10.4665 17.1622 5.3666 7.4408 32.3363 8.1005 10.3739 27.2695 28.4180 4.9923 60.5857 0.9051 0.4819 0.0610 5.8564 1.1700 3.4165 1.4490 8.7178 1.2200 47.6539 18.0796 7.5549 75.0625 2.2526 8.8174 69.4784 2.5018 3.2629 55.7833 83.2910 10.8183 20.2449 11.4591 33.3904 83.8427 10.1907 1.2013 5.9425 20.0764 7.1066 2.4108 0.7485 6.2936 35.6099 5.7983 19.2864 7.7555 20.5797 19.9428 0.7318 0.3986 5.3677 5.9958 458.1918 297.0779 64.6159 63.2971 136.0151 54.5814 75.7807 23.5722 9.7172 47.9958 21.2970 10.7179 57.0282 46.8707 36.1739 2.2866 2.9223 0.2845 0.1357 4.8184 14.7787 17.6472 28.3636 23.4068 23.0511 15.0873 47.6555 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.19 0.05 -0.02 -0.10 -0.04 0.01 0.01 0.00 0.00 -0.06 -0.03 -0.04 0.02 0.05 0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.08 -0.04 -0.01 -0.12 0.01 0.00 -0.07 -0.03 -0.03 -0.07 0.08 0.06 -0.02 -0.05 -0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.05 0.10 0.11 -0.04 0.00 0.03 -0.06 0.20 0.07 -0.04 0.10 -0.02 0.05 -0.05 -0.07 0.00 0.03 0.02 0.12 0.00 -0.07 -0.06 -0.03 0.03 0.09 -0.05 -0.09 -0.03 0.04 0.06 0.17 0.00 -0.10 -0.09 -0.02 0.07 0.16 -0.03 -0.11 -0.08 0.01 0.08 -0.01 -0.04 -0.04 -0.03 -0.11 -0.08 -0.01 -0.14 -0.03 -0.01 -0.19 0.03 -0.03 -0.10 0.12 -0.04 -0.05 0.13 0.03 0.05 0.01 -0.06 0.09 0.19 -0.06 0.11 0.12 -0.03 -0.06 -0.03 -0.04 -0.02 0.10 -0.07 0.26 0.12 -0.05 0.22 -0.01 -0.03 0.11 -0.10 -0.04 0.10 -0.03 0.00 -0.06 -0.05 0.03 0.04 0.01 0.13 0.02 -0.06 -0.08 -0.06 0.03 0.08 -0.07 -0.10 -0.02 0.06 0.06 0.22 0.01 -0.11 -0.13 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