Gaussian 09 GINC-KIMIK2021 CBGUSER 000259402 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 368.3049999999997 0 1 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,7,8,9,10,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2/rA:52N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13428.inp" -scrdir="/scratch/" chk=000259402.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 000259402 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 14 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 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 14.0030740 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 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 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 3 5 4 6 4 7 8 31 9 10 32 11 15 12 16 13 17 14 18 19 33 20 34 21 35 22 36 23 37 24 38 25 39 26 40 27 41 28 42 29 43 30 44 27 45 28 46 29 47 30 48 49 50 51 52 1.2481 1.5006 1.248 1.5007 1.3583 1.5203 1.5204 1.1294 1.5203 1.5203 1.1293 1.4042 1.401 1.4025 1.4018 1.4024 1.4018 1.4042 1.4011 1.3968 1.0885 1.3977 1.0885 1.3977 1.0884 1.3967 1.0885 1.3984 1.0913 1.3975 1.0906 1.3975 1.0906 1.3984 1.0915 1.399 1.0888 1.3986 1.0887 1.3986 1.0887 1.399 1.0888 1.3977 1.089 1.3985 1.0888 1.3985 1.0889 1.3976 1.089 1.0881 1.0883 1.0883 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 1 1 1 7 7 8 2 2 2 9 9 10 5 5 11 5 5 12 6 6 13 6 6 14 7 7 19 8 8 20 9 9 21 10 10 22 7 7 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 29 14 14 30 15 15 27 16 16 28 17 17 29 18 18 30 19 19 23 20 20 24 21 21 25 22 22 26 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 6 4 3 7 8 31 8 31 31 9 10 32 10 32 32 11 15 15 12 16 16 13 17 17 14 18 18 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 27 45 45 28 46 46 29 47 47 30 48 48 23 49 49 24 50 50 25 51 51 26 52 52 115.6446 115.6634 122.5805 122.6082 109.3017 107.1332 111.7296 110.9261 108.4252 109.3401 107.4831 108.9467 111.7276 110.9187 109.3371 108.4423 118.0918 122.1539 119.7491 119.1121 120.9661 119.921 119.1412 120.9385 119.9198 118.0413 122.198 119.7551 120.0179 120.3283 119.653 119.8817 120.46 119.6582 119.8828 120.4576 119.6595 120.016 120.3281 119.655 119.9552 120.2501 119.7935 119.927 119.8276 120.2447 119.93 119.8153 120.2539 119.9447 120.2797 119.7742 120.1934 119.8301 119.9765 120.1996 119.8084 119.9919 120.1984 119.8099 119.9916 120.1933 119.8293 119.9774 120.2847 119.7032 120.0121 120.179 119.8006 120.0204 120.1766 119.802 120.0214 120.2919 119.6925 120.0156 119.7987 120.0667 120.1345 119.8909 120.047 120.0621 119.8916 120.0489 120.0594 119.7981 120.0656 120.1362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 6 4 4 4 1 1 1 8 8 31 31 1 1 7 7 31 31 2 2 10 10 32 32 2 2 9 9 32 32 5 5 15 15 5 5 11 11 5 5 16 16 5 5 12 12 6 6 17 17 6 6 13 13 6 6 18 18 6 6 14 14 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 7 7 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 1 1 1 1 2 2 2 2 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 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 3 5 5 5 4 6 6 6 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 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 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 4 7 8 31 3 9 10 32 2 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 14 18 19 33 19 33 23 37 23 37 20 34 20 34 24 38 24 38 21 35 21 35 25 39 25 39 22 36 22 36 26 40 26 40 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 27 45 27 45 28 46 28 46 29 47 29 47 30 48 30 48 23 49 23 49 24 50 24 50 25 51 25 51 26 52 26 52 19 49 19 49 20 50 20 50 21 51 21 51 22 52 22 52 -168.0954 122.8142 -116.9225 2.8083 -167.367 114.2379 -125.5034 -5.7113 -86.7339 -152.2576 28.5807 89.8312 -89.3305 -30.2421 150.5961 124.6241 -55.7067 -116.1537 63.5155 3.3731 -176.9576 -124.7152 55.561 116.2835 -63.4403 -3.2582 177.018 152.5292 -28.3418 -89.3545 89.7745 30.7216 -150.1494 -179.2797 0.3825 -0.0971 179.5651 179.4691 -0.9302 0.3209 179.9215 179.3365 -0.7807 -0.3363 179.5466 -179.501 0.8108 0.1656 -179.5227 -179.4033 0.7188 0.3234 -179.5545 179.563 -0.7522 -0.1587 179.5261 179.2465 -0.3925 0.0955 -179.5435 -179.4428 0.9808 -0.3283 -179.9047 -0.1409 179.877 -179.8054 0.2125 0.2454 -179.8816 -179.6384 0.2346 -0.2362 179.8877 179.6427 -0.2334 0.1476 -179.8635 179.789 -0.2221 -0.3086 179.7286 -179.9111 0.1262 0.097 -179.9105 179.7839 -0.2236 -0.0942 179.9032 -179.7776 0.2199 0.3201 -179.7243 179.8987 -0.1457 0.1545 -179.8606 -179.8634 0.1215 0.0167 179.9413 -179.8561 0.0686 -0.0162 -179.9379 179.8596 -0.062 -0.1572 179.8656 179.8539 -0.1234 0.0706 -179.9143 -179.9668 0.0483 -0.1884 179.8869 179.8191 -0.1056 0.182 -179.8964 -179.8155 0.1061 -0.077 179.9002 179.9675 -0.0553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 312 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= 25200 NPrTT= 129982 LenC2= 19537 LenP2D= 58326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 8.56D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00059 0.00212 0.00413 0.00438 0.00568 0.01144 0.01437 0.01459 0.01473 0.01502 0.01956 0.02011 0.02050 0.02057 0.02073 0.02083 0.02087 0.02088 0.02092 0.02098 0.02102 0.02105 0.02106 0.02108 0.02110 0.02112 0.02112 0.02112 0.02113 0.02114 0.02115 0.02116 0.02117 0.02119 0.02120 0.02122 0.02128 0.02145 0.02161 0.02187 0.02225 0.02305 0.05280 0.05558 0.06663 0.07051 0.07990 0.08418 0.09281 0.10468 0.15481 0.15860 0.15900 0.15955 0.15969 0.15973 0.15997 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16008 0.16010 0.16012 0.16018 0.16035 0.16091 0.17640 0.18802 0.19530 0.20026 0.21317 0.21896 0.21972 0.21992 0.21997 0.22005 0.22011 0.22037 0.22055 0.22704 0.23498 0.23524 0.23658 0.23901 0.24078 0.24901 0.25149 0.25613 0.26115 0.27982 0.29399 0.30574 0.30680 0.30720 0.30814 0.31194 0.32096 0.34287 0.34680 0.34789 0.34834 0.34933 0.34934 0.34946 0.34950 0.34957 0.34960 0.34967 0.34969 0.34984 0.34987 0.34992 0.35000 0.35011 0.35019 0.35031 0.35062 0.36185 0.41546 0.41605 0.41659 0.41687 0.41758 0.41852 0.41938 0.42051 0.43595 0.45050 0.45256 0.45382 0.45593 0.45602 0.45667 0.45717 0.45790 0.45857 0.45922 0.46001 0.46055 0.46083 0.46217 0.49326 0.53873 0.63889 0.84602 RFO step: Lambda=-5.90891735D-09. 1 2 0.00082484 0.00000030 0.00000016 0.00000001 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 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 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 2.43872 2.86497 2.43656 2.86500 2.65578 2.88195 2.91232 2.09734 2.90613 2.88628 2.09684 2.67738 2.67966 2.68140 2.67454 2.67872 2.67688 2.67911 2.67794 2.66954 2.07306 2.66617 2.07342 2.66822 2.07303 2.66755 2.07329 2.67022 2.06826 2.67118 2.06879 2.66911 2.06961 2.67234 2.06750 2.67290 2.07076 2.67393 2.07064 2.67292 2.07063 2.67414 2.07085 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2.08904 2.09692 2.09723 2.08644 2.09746 2.09928 -3.05090 2.19853 -1.91606 0.11538 -3.01240 1.79654 -2.32547 -0.23736 -1.46909 -2.59873 0.56520 1.59875 -1.52051 -0.52659 2.63734 1.31796 -1.80592 -2.86122 0.29808 -0.72055 2.43874 -1.57743 1.52522 2.60148 -0.57905 0.46590 -2.71463 2.79435 -0.36566 -1.40105 1.72213 0.71708 -2.44293 -3.11222 0.02753 0.00756 -3.13588 3.11634 -0.04119 -0.00295 3.12271 -3.13299 0.00408 -0.00849 3.12858 3.13220 -0.02374 0.00845 3.13570 3.11305 -0.02192 0.00940 -3.12557 -3.10950 0.04505 -0.00698 -3.13562 3.11915 -0.01834 -0.00457 3.14112 -3.12199 0.03606 0.00110 -3.12404 -0.00560 3.14146 3.13785 0.00171 0.00449 -3.13868 -3.13256 0.00746 -0.00602 3.13604 3.12892 -0.01221 0.00379 3.14109 3.14127 -0.00461 -0.00364 3.13532 -3.12908 0.00988 -0.00446 3.13570 -3.13171 0.00845 0.00121 -3.13777 3.12979 -0.00920 0.00317 -3.13444 3.12809 -0.00952 -0.00105 -3.13652 3.13507 -0.00040 -0.00038 -3.14088 -3.14040 0.00229 0.00015 3.14078 3.14128 -0.00128 0.00050 3.13706 -3.13678 -0.00023 0.00565 3.14111 -3.13330 0.00216 0.00037 3.14087 -3.13979 0.00071 0.00224 -3.13839 3.14122 0.00059 -0.00397 -3.14052 3.13363 -0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.003374 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332586e-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 1 1 2 2 3 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 3 5 4 6 4 7 8 31 9 10 32 11 15 12 16 13 17 14 18 19 33 20 34 21 35 22 36 23 37 24 38 25 39 26 40 27 41 28 42 29 43 30 44 27 45 28 46 29 47 30 48 49 50 51 52 1.2905 1.5161 1.2894 1.5161 1.4054 1.5251 1.5411 1.1099 1.5379 1.5274 1.1096 1.4168 1.418 1.4189 1.4153 1.4175 1.4165 1.4177 1.4171 1.4127 1.097 1.4109 1.0972 1.412 1.097 1.4116 1.0971 1.413 1.0945 1.4135 1.0948 1.4124 1.0952 1.4141 1.0941 1.4144 1.0958 1.415 1.0957 1.4144 1.0957 1.4151 1.0958 1.4142 1.0959 1.4132 1.0958 1.4143 1.0958 1.4132 1.096 1.0958 1.0958 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 2 1 1 1 7 7 8 2 2 2 9 9 10 5 5 11 5 5 12 6 6 13 6 6 14 7 7 19 8 8 20 9 9 21 10 10 22 7 7 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 29 14 14 30 15 15 27 16 16 28 17 17 29 18 18 30 19 19 23 20 20 24 21 21 25 22 22 26 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 6 4 3 7 8 31 8 31 31 9 10 32 10 32 32 11 15 15 12 16 16 13 17 17 14 18 18 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 27 45 45 28 46 46 29 47 47 30 48 48 23 49 49 24 50 50 25 51 51 26 52 52 111.1909 111.1246 116.7233 116.7293 108.7414 106.8515 108.6851 114.6426 109.6841 108.0677 107.1724 108.8524 108.8043 114.0786 107.9911 109.804 119.3022 121.5008 119.1848 118.3235 122.5166 119.1523 118.9055 121.7965 119.261 118.6933 122.1177 119.1807 120.545 119.6511 119.8038 120.5827 119.5347 119.8821 120.5192 119.4763 120.0035 120.584 119.6435 119.7722 120.258 119.1816 120.554 120.2943 119.8229 119.8778 120.2507 119.6236 120.1215 120.1907 119.2499 120.5525 120.0845 119.8213 120.0935 120.0227 119.8993 120.0779 120.0006 119.9245 120.0749 120.0829 119.8226 120.0941 120.3327 119.6878 119.9793 120.3144 119.7071 119.9784 120.2736 119.7844 119.9418 120.4169 119.6045 119.9782 119.5933 120.1557 120.2501 119.6318 120.1503 120.2178 119.693 120.1445 120.1624 119.5441 120.1757 120.2796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 6 4 4 4 1 1 1 8 8 31 31 1 1 7 7 31 31 2 2 10 10 32 32 2 2 9 9 32 32 5 5 15 15 5 5 11 11 5 5 16 16 5 5 12 12 6 6 17 17 6 6 13 13 6 6 18 18 6 6 14 14 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 7 7 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 1 1 1 1 2 2 2 2 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 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 3 5 5 5 4 6 6 6 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 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 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 4 7 8 31 3 9 10 32 2 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 14 18 19 33 19 33 23 37 23 37 20 34 20 34 24 38 24 38 21 35 21 35 25 39 25 39 22 36 22 36 26 40 26 40 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 27 45 27 45 28 46 28 46 29 47 29 47 30 48 30 48 23 49 23 49 24 50 24 50 25 51 25 51 26 52 26 52 19 49 19 49 20 50 20 50 21 51 21 51 22 52 22 -174.8062 125.9677 -109.7808 6.6121 -172.6064 102.9233 -133.2455 -13.6111 -84.1408 -148.8739 32.4035 91.6251 -87.0976 -30.1442 151.1331 75.4901 -103.4961 -163.9591 17.0547 -41.3125 139.7014 -90.3278 87.4421 149.1058 -33.1242 26.742 -155.488 160.0582 -20.9989 -80.318 98.6249 41.0472 -140.0098 -178.3195 1.576 0.433 -179.6714 178.5555 -2.3597 -0.1686 178.9161 -179.5032 0.2373 -0.4821 179.2584 179.4575 -1.3643 0.4794 179.6576 178.3661 -1.2548 0.5386 -179.0822 -178.1628 2.5794 -0.4005 -179.6583 178.7106 -1.0552 -0.2639 179.9703 -178.8735 2.0703 0.0644 -178.9918 -0.3204 179.9919 179.7842 0.0965 0.2568 -179.8355 -179.4828 0.425 -0.3447 179.6824 179.2741 -0.6988 0.2179 179.9716 179.9834 -0.2629 -0.2088 179.6401 -179.2809 0.568 -0.2541 179.6644 -179.4318 0.4866 0.0701 -179.7813 179.3243 -0.5271 0.1817 -179.591 179.2255 -0.5472 -0.06 -179.7091 179.6268 -0.0223 -0.0245 -179.9608 -179.9321 0.1316 0.0086 179.9546 179.9815 -0.0726 0.0297 179.7401 -179.7234 -0.0129 0.3235 179.9723 -179.5249 0.1239 0.0233 179.9595 -179.895 0.0413 0.128 -179.8179 179.9791 0.0332 -0.2287 -179.9389 179.5431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.3049999999997 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,7,8,9,10,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2/rA:52N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2115042 0.0704595 0.0669669 -9.94766 -9.91612 -9.91588 -9.91538 -9.91533 -9.90451 -9.90433 -9.90397 -9.90375 -9.90349 -9.90320 -9.90318 -9.90315 -9.90313 -9.90282 -9.90278 -9.90270 -9.90182 -9.90181 -9.90144 -9.90129 -9.90129 -9.90109 -9.89917 -9.89915 -1.03496 -0.95146 -0.80920 -0.79584 -0.78125 -0.78112 -0.76681 -0.73100 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0.25497 0.25778 0.26096 0.26111 0.26283 0.26746 0.27605 0.27918 0.28435 0.28501 0.28889 0.28924 0.29408 0.30856 0.31404 0.31650 0.32055 0.32463 0.32831 0.33030 0.33663 0.33796 0.33905 0.35112 0.35286 0.35528 0.35753 0.36260 0.36337 0.36659 0.36878 0.37023 0.37157 0.37464 0.37640 0.38001 0.38409 0.38524 0.38974 0.39224 0.39374 0.39472 0.40004 0.40251 0.40441 0.40662 0.41172 0.41436 0.41657 0.41986 0.42092 0.42745 0.43123 0.43397 0.43608 0.45041 0.45194 0.45428 0.45818 0.46489 0.47197 0.47675 0.48248 0.48493 0.49412 0.49825 0.49947 0.50452 0.51302 0.51785 0.52175 0.53361 0.53619 0.53940 0.54070 0.55347 0.56543 0.58641 0.60402 0.60664 0.61477 0.61849 0.62890 0.62998 0.63486 0.63777 0.64237 0.64606 0.65112 0.65221 0.65255 0.65613 0.66135 0.67441 0.68266 0.69331 0.70188 0.70545 0.71335 0.72812 0.73925 0.75449 0.75682 0.76449 0.76921 0.79055 0.82072 0.83603 0.84957 0.86103 0.87344 0.89499 0.91062 0.91382 0.91470 0.92048 0.92626 0.93415 0.93699 0.94451 0.94558 0.94767 0.95984 0.98918 0.99879 1.01309 1.01737 1.03702 1.04049 1.04179 1.04524 1.07456 1.08049 1.10285 1.11449 1.12288 1.12814 1.12935 1.13490 1.17443 1.17545 1.17890 1.19327 1.19530 1.24618 1.27365 1.28197 1.28586 1.31008 1.31570 1.33983 1.35596 1.36563 1.37309 1.39695 1.45527 1.48640 1.50467 1.51348 1.52983 1.53959 22.26609 22.26924 22.37813 22.38065 22.53556 22.53661 22.56179 22.56225 22.56272 22.56300 22.56887 22.56913 22.64233 22.64316 22.66801 22.66905 22.68867 22.69150 22.69379 22.69496 22.69596 22.69616 22.78662 22.78721 22.81055 22.81122 31.28421 31.37494 31.53436 31.55763 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 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-0.01969 -0.02304 -0.00480 -0.00295 -0.04498 -0.06218 0.00268 -0.00873 -0.00419 0.00571 0.01630 0.02406 0.01152 -0.01429 -0.00082 -0.00380 0.00195 -0.00104 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 0.0427 -0.2289 0.2834 0.3668 -157.4090 -160.4316 -158.5389 1.2359 -3.7430 1.0789 1.3842 -1.6385 0.2543 1.2359 -3.7430 1.0789 -0.2016 -87.4883 20.2581 8.5924 54.2669 -9.7380 -2.9956 -27.5882 6.7625 14.5684 -16707.3086 -2752.3183 -3656.1957 69.7002 109.3631 228.7240 -13.2566 1.4044 -66.5135 -2879.5351 -2848.7355 -1108.7490 16.4636 -107.4967 56.0556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.3049999999997 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,7,8,9,10,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2/rA:52N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2063597 0.0709089 0.0701233 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= 324 324 324 325 325 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 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 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 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= 25200 NPrTT= 129982 LenC2= 19640 LenP2D= 58569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 9.13D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 325 325 325 325 325 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1220.75781918634 -1220.26020459238 0.497614593964 -1220.91137727888 -0.651172686497 -1221.17836274374 -0.266985464868 -1221.16356112023 0.014801623519 -1221.18279068591 -0.019229565683 -1221.18575077715 -0.002960091241 -1221.18647737779 -0.000726600641 -1221.18653786063 -0.000060482840 -1221.18678297937 -0.000245118743 -1221.18678834545 -0.000005366079 -1221.18678649770 0.000001847754 -1221.18679207848 -0.000005580779 -1221.18679323633 -0.000001157852 -1221.18679333662 -0.000000100295 -1221.18679333827 -0.000000001649 -1221.18679333870 -0.000000000425 -1221.18679333873 -0.000000000032 -1221.18679334 18 1.216181229917e+03 -7.828409912875e+03 2.896084725115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 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. 1.67824998e-02 -9.00415943e-02 1.11506562e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 7 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 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 -0.030757696 -0.027829915 -0.023510422 0.028158852 -0.032037184 0.021228026 0.020997027 0.030125166 0.024591764 -0.018613469 0.030816927 -0.024052322 0.003977672 0.009159014 0.008538704 -0.003723211 0.007648755 -0.011067076 0.007025500 0.003255254 0.006477533 0.002667231 0.009798773 0.000431488 -0.005165157 0.003725617 -0.008144199 -0.004374399 0.009160656 -0.000122168 -0.000101079 0.002098594 0.003329970 0.000500741 0.003629267 0.001880749 -0.000584137 0.003016200 -0.003063716 0.000861529 0.003361427 -0.001241473 0.006791947 -0.007543978 -0.003451475 0.002745439 -0.002781383 -0.008288291 -0.004374559 -0.007821654 0.001599110 -0.006594333 -0.003410512 0.008221991 -0.008252024 0.005952274 0.002101320 -0.003162254 0.001276060 0.010135881 0.005890957 0.008908477 0.000146190 0.007437241 0.001393759 -0.007211606 0.001060918 -0.004733800 -0.007799214 0.000282335 -0.007898170 -0.005360351 -0.000571149 -0.007217907 0.006330387 -0.002630402 -0.008160083 0.003091065 -0.007056580 0.001897311 -0.007739571 -0.003430558 -0.007529530 0.006561778 0.006506563 0.003328421 0.007621419 0.003950926 -0.008551303 -0.005027026 0.002885023 -0.010064758 -0.005565343 -0.002503867 -0.007047252 0.008887546 0.000411329 0.002424095 0.005077949 0.000993872 0.005339281 0.001133140 -0.001606374 0.002755904 -0.004647137 0.000773169 0.005458667 -0.001157739 0.002860718 0.000257854 0.000568657 0.000303082 -0.000561559 -0.002389588 -0.001098417 -0.002172591 0.000193426 -0.002360725 0.001245906 0.000521496 -0.003728754 0.003117306 0.000659582 -0.001309829 0.000599329 0.004706107 0.002542455 0.004220306 0.000077563 0.003183082 0.000490251 -0.003721360 0.000434396 -0.002025492 -0.004233499 -0.000247522 -0.004438481 -0.001686322 0.000488097 -0.002786211 0.003772444 -0.001379598 -0.004364804 0.001146387 -0.003432644 0.001125084 -0.003852047 -0.001609718 -0.003854615 0.003023801 0.003051271 0.001420098 0.003909391 0.001887083 -0.004174852 -0.002632917 0.032037184 0.008621287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.20173382909 -1221.20174939455 -0.000015565457 -1221.20174924151 0.000000153038 -1221.20174944888 -0.000000207368 -1221.20174947196 -0.000000023087 -1221.20174947787 -0.000000005905 -1221.20174947803 -0.000000000163 -1221.20174947812 -0.000000000086 -1221.20174948 8 1.214934093078e+03 -7.815964769348e+03 2.890689648313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V -14.085259 -14.085008 -14.059992 -14.059480 -9.948386 -9.947826 -9.921671 -9.921277 -9.919968 -9.918694 -9.909574 -9.909322 -9.909258 -9.909141 -9.908764 -9.908707 -9.908561 -9.908430 -9.908346 -9.908068 -9.907820 -9.907777 -9.907346 -9.906447 -9.906321 -9.906124 -9.905928 -9.905592 -9.904024 -9.901546 -1.013652 -0.930819 -0.800161 -0.787798 -0.775446 -0.774549 -0.756495 -0.723565 -0.689002 -0.678439 -0.678308 -0.676167 -0.673957 -0.673613 -0.673096 -0.629557 -0.603737 -0.555121 -0.553839 -0.550021 -0.546223 -0.541250 -0.540909 -0.527656 -0.516886 -0.487432 -0.471437 -0.469357 -0.463012 -0.456173 -0.455785 -0.425092 -0.422896 -0.417047 -0.415220 -0.406265 -0.398174 -0.396964 -0.394808 -0.392717 -0.388617 -0.381756 -0.380693 -0.375173 -0.374438 -0.373457 -0.371219 -0.361220 -0.347795 -0.331112 -0.327634 -0.323516 -0.323388 -0.316919 -0.316008 -0.313519 -0.311180 -0.303405 -0.301323 -0.298249 -0.296488 -0.289977 -0.288159 -0.234391 -0.232468 -0.228966 -0.228365 -0.226703 -0.225392 -0.222394 -0.217533 -0.213056 -0.198135 -0.103509 -0.100127 -0.047510 -0.044499 -0.042268 -0.041875 -0.037598 -0.036395 -0.034217 -0.031994 0.078918 0.085159 0.087950 0.088856 0.093425 0.096379 0.098328 0.100979 0.112026 0.117293 0.127072 0.127378 0.129577 0.130010 0.132063 0.133627 0.136369 0.137040 0.138415 0.144787 0.146482 0.148384 0.149284 0.160208 0.162079 0.165772 0.168856 0.169835 0.180008 0.189977 0.195060 0.198452 0.201629 0.208701 0.210929 0.218615 0.225386 0.228765 0.229663 0.242809 0.244145 0.248008 0.248354 0.258790 0.262686 0.264972 0.269258 0.275036 0.276631 0.279599 0.283002 0.287150 0.292575 0.293356 0.301389 0.310865 0.316369 0.318096 0.318896 0.323126 0.328586 0.330380 0.334061 0.337972 0.341856 0.348035 0.350841 0.355252 0.356110 0.358624 0.360914 0.363862 0.365166 0.367548 0.367895 0.373915 0.376283 0.377801 0.379993 0.382501 0.387983 0.393338 0.393513 0.397856 0.401110 0.403281 0.406116 0.407356 0.412252 0.420488 0.423173 0.425289 0.428059 0.429067 0.430932 0.442109 0.444485 0.449308 0.451205 0.460481 0.462980 0.473257 0.476212 0.479232 0.487836 0.490689 0.495927 0.498440 0.506348 0.511770 0.515581 0.525075 0.531241 0.539977 0.550356 0.555538 0.564655 0.572291 0.585856 0.592785 0.600809 0.609726 0.614250 0.619931 0.623003 0.624802 0.630357 0.634946 0.636562 0.639083 0.644784 0.650504 0.660144 0.663137 0.672535 0.685556 0.691607 0.694747 0.713479 0.718738 0.727277 0.732606 0.737283 0.743927 0.768484 0.773420 0.814504 0.827192 0.843269 0.867459 0.895677 0.903407 0.907654 0.915300 0.918512 0.920868 0.922935 0.932263 0.940787 0.949706 0.952441 0.960279 0.976218 0.982688 1.006818 1.010299 1.018082 1.029815 1.038208 1.046464 1.059049 1.060877 1.070877 1.087730 1.094779 1.122347 1.126761 1.127271 1.128843 1.169215 1.172349 1.186722 1.193035 1.202191 1.238990 1.263932 1.268475 1.277739 1.287557 1.328933 1.333141 1.344743 1.375983 1.398145 1.422646 1.450073 1.475629 1.495111 1.503325 1.517848 1.532290 22.277833 22.282803 22.382667 22.385942 22.540116 22.541183 22.549188 22.549471 22.558258 22.559110 22.559323 22.562510 22.636160 22.637503 22.648370 22.649867 22.679605 22.681186 22.683175 22.685564 22.700562 22.702977 22.774309 22.776363 22.777639 22.780893 31.304782 31.368551 31.495996 31.535831 22.045595 22.045385 22.046688 22.046548 15.955412 15.955401 15.955281 15.955192 15.954529 15.954636 15.956016 15.955643 15.955786 15.956024 15.955760 15.954832 15.954728 15.955939 15.956127 15.955797 15.954771 15.955916 15.955767 15.954727 15.954428 15.956103 15.954373 15.955973 15.954409 15.954511 2.133293 2.179592 1.555289 1.505626 1.494607 1.494892 1.695641 1.587808 1.788093 1.609847 1.604697 1.612120 1.626681 1.640165 1.638093 1.725221 1.715179 1.421671 1.409538 1.476461 1.476505 1.503492 1.505033 1.617264 1.504369 1.550003 1.034039 1.001561 1.360761 1.117385 1.197874 1.410578 1.381748 1.385021 1.375486 1.483383 1.387264 1.389780 1.371260 1.386957 1.471124 1.291496 1.297032 1.210162 1.216999 1.201030 1.208823 1.384468 1.462741 1.219430 1.121382 1.121091 1.243420 1.372768 1.253231 1.386253 1.388244 1.378738 1.378950 1.421374 1.443714 1.602825 1.641751 1.241331 1.187248 1.167589 1.182686 1.184408 1.148166 1.342442 1.238591 1.810515 1.870450 2.229333 2.149844 1.446558 1.463752 1.409671 1.366006 1.432396 1.478705 1.430409 1.454513 2.132413 1.743089 1.574586 1.548890 1.192780 1.173321 1.357406 1.218345 1.858910 1.338846 1.471382 1.339305 1.253947 1.175612 1.428450 1.253721 1.203303 1.357023 1.361299 1.249617 1.266174 1.292018 1.293320 1.324884 1.337177 1.319132 1.358995 1.415706 1.541579 1.780517 1.439142 1.547742 1.411601 0.818114 0.994936 1.159244 1.317103 1.030629 1.066531 1.404781 1.222566 1.237594 1.321278 1.310680 1.430772 1.532124 1.242060 1.294548 1.300075 1.474197 1.592211 1.688966 1.518750 1.477883 1.843712 1.560251 1.542136 1.666565 1.623163 1.545801 1.693231 1.595702 1.571480 1.465742 1.693362 1.833757 1.874258 1.780969 1.865943 1.805208 1.901532 1.763614 1.760319 1.741151 1.769248 1.724076 1.479861 1.395028 1.597799 1.679387 1.952589 1.627724 1.949899 1.743766 1.673590 1.633906 1.931452 1.769946 1.928461 1.887822 2.037196 2.059521 1.995412 1.927417 2.018785 1.975091 2.144419 1.735828 1.899412 1.963676 2.011568 2.195205 2.141964 1.987173 2.023424 2.009532 1.983409 2.165551 2.154688 1.999660 1.790750 1.683733 2.099899 2.223586 1.911967 2.034062 1.987216 2.007225 2.207060 2.313378 2.215467 2.749436 2.703562 3.131732 1.938903 3.050659 1.956235 2.423301 2.662979 1.933502 2.222491 2.059027 2.201478 2.069699 2.048954 2.035869 2.142328 2.307889 2.512095 2.666461 2.384736 2.567308 2.328365 2.458280 2.409058 2.337444 2.292838 2.309543 2.617732 2.540503 2.784116 2.826181 2.877948 2.915403 2.932946 2.816938 2.906979 2.870709 2.891289 2.920603 2.937201 2.896335 2.864616 2.851781 2.843222 2.979014 2.992929 3.011493 2.973472 3.044510 3.039076 3.062542 2.982272 2.857846 2.884682 2.665771 2.666817 2.624395 2.637627 2.623427 2.536223 2.620910 2.660124 3.022398 2.981905 2.730031 2.721479 2.966863 2.908014 2.758573 2.742585 2.898347 3.205446 3.344795 3.299309 3.071879 3.271629 3.037023 3.492814 3.021867 3.189503 57.410937 57.410384 57.405810 57.405866 57.412253 57.412336 57.406695 57.406800 57.407071 57.406869 57.406843 57.407433 57.403172 57.402961 57.395001 57.394858 57.397138 57.397451 57.396622 57.397134 57.387456 57.387162 57.380861 57.381397 57.382804 57.383098 80.112264 80.084721 80.034827 80.052477 1.214934093078D+03 PT30686.500S 2018-02-21T05:39:37.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15996 0.83006 0.90480 0.85141 0.89478 0.96603 0.98121 0.02905 0.20187 0.26953 1.15996 0.83006 0.90511 0.85100 0.89712 0.96208 0.98257 0.04631 0.18380 0.26816 1.15988 0.83010 0.91138 0.77173 0.90285 1.02282 0.94615 -0.03038 0.24572 0.25832 1.15988 0.83010 0.91140 0.77063 0.90668 1.02213 0.94343 -0.01738 0.23307 0.26128 1.17432 0.81383 0.72739 0.75800 0.79800 0.92120 0.89956 0.06211 0.20113 0.13360 1.17432 0.81383 0.72755 0.75651 0.79232 0.92544 0.90085 0.06175 0.18705 0.15117 1.17438 0.81391 0.75783 0.37481 0.86566 0.84015 0.89254 -0.04192 0.02709 -0.18885 1.17437 0.81392 0.75913 0.35465 0.79331 0.90008 0.90612 0.17574 -0.22543 -0.18554 1.17438 0.81391 0.75909 0.35573 0.82594 0.89874 0.87414 0.06486 -0.16952 -0.13206 1.17437 0.81391 0.75774 0.37441 0.84218 0.90352 0.85342 0.03669 -0.23258 -0.00639 1.17435 0.81402 0.75228 0.53922 0.87389 0.83470 0.92358 0.11812 0.19660 0.19822 1.17436 0.81403 0.75314 0.53946 0.78538 0.93663 0.90885 0.22707 0.20104 0.11147 1.17436 0.81403 0.75309 0.53984 0.83346 0.89269 0.90484 0.17635 0.16353 0.19948 1.17435 0.81402 0.75228 0.53919 0.83687 0.94166 0.85352 0.17253 0.19437 0.14634 1.17434 0.81402 0.75223 0.54144 0.89283 0.83874 0.90169 0.17480 0.24167 0.04385 1.17435 0.81399 0.75400 0.53835 0.77725 0.91509 0.93921 0.21335 0.02248 0.19391 1.17435 0.81399 0.75410 0.53865 0.83221 0.90992 0.88893 0.17761 0.20139 0.04891 1.17434 0.81402 0.75213 0.54239 0.84724 0.91592 0.87045 0.21495 0.01801 0.22892 1.17439 0.81412 0.75626 0.50914 0.88286 0.83422 0.90435 0.16663 0.19773 -0.01332 1.17438 0.81412 0.75613 0.50942 0.77647 0.91621 0.92990 0.22535 -0.04039 0.16221 1.17438 0.81412 0.75608 0.50943 0.83024 0.90521 0.88718 0.18140 0.15701 0.00888 1.17439 0.81412 0.75632 0.50864 0.83895 0.92067 0.86187 0.20261 -0.04439 0.19249 1.17438 0.81409 0.75494 0.51720 0.86837 0.82862 0.92462 0.04725 0.15224 0.15684 1.17438 0.81410 0.75570 0.51279 0.77286 0.93834 0.91141 0.21678 0.14319 -0.00490 1.17438 0.81410 0.75566 0.51325 0.82247 0.89555 0.90463 0.13371 0.07652 0.14470 1.17438 0.81410 0.75498 0.51677 0.82900 0.94226 0.85035 0.13099 0.14389 0.08150 1.17439 0.81414 0.75569 0.52242 0.87979 0.82654 0.91528 0.13387 0.13103 0.09160 1.17439 0.81414 0.75604 0.52318 0.77772 0.92818 0.91457 0.22845 0.08249 0.04631 1.17439 0.81414 0.75608 0.52319 0.83250 0.88675 0.90109 0.19249 0.03428 0.13033 1.17439 0.81414 0.75565 0.52236 0.83289 0.93368 0.85516 0.14756 0.08175 0.12734 0.50486 0.26687 0.50504 0.26672 0.51971 0.24801 0.51977 0.24527 0.51977 0.24520 0.51973 0.24771 0.51530 0.22123 0.51710 0.23911 0.51695 0.23850 0.51519 0.21990 0.51944 0.25205 0.51950 0.25053 0.51950 0.25071 0.51946 0.25201 0.51943 0.25047 0.51921 0.25121 0.51916 0.25105 0.51945 0.25063 0.51948 0.24799 0.51933 0.24784 0.51931 0.24780 0.51951 0.24812 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 N 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 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 -0.088702 -0.086175 -0.018571 -0.021221 -0.489144 -0.490788 0.484418 0.533654 0.534780 0.482729 -0.424997 -0.451433 -0.451666 -0.425141 -0.375612 -0.341974 -0.340051 -0.378382 -0.226377 -0.223806 -0.223943 -0.225662 -0.238560 -0.234652 -0.234982 -0.238209 -0.244757 -0.245478 -0.245241 -0.244931 0.228266 0.228237 0.232278 0.234957 0.235037 0.232561 0.263467 0.243788 0.244542 0.264910 0.228503 0.229972 0.229791 0.228529 0.230096 0.229582 0.229796 0.229927 0.232531 0.232836 0.232892 0.232376 0.00000 -9.94783 -9.92167 -9.92128 -9.91997 -9.91869 -9.90957 -9.90932 -9.90926 -9.90914 -9.90876 -9.90871 -9.90856 -9.90843 -9.90835 -9.90807 -9.90782 -9.90778 -9.90735 -9.90645 -9.90632 -9.90612 -9.90593 -9.90559 -9.90402 -9.90155 -1.01365 -0.93082 -0.80016 -0.78780 -0.77545 -0.77455 -0.75650 -0.72357 -0.68900 -0.67844 -0.67831 -0.67617 -0.67396 -0.67361 -0.67310 -0.62956 -0.60374 -0.55512 -0.55384 -0.55002 -0.54622 -0.54125 -0.54091 -0.52766 -0.51689 -0.48743 -0.47144 -0.46936 -0.46301 -0.45617 -0.45578 -0.42509 -0.42290 -0.41705 -0.41522 -0.40627 -0.39817 -0.39696 -0.39481 -0.39272 -0.38862 -0.38176 -0.38069 -0.37517 -0.37444 -0.37346 -0.37122 -0.36122 -0.34780 -0.33111 -0.32763 -0.32352 -0.32339 -0.31692 -0.31601 -0.31352 -0.31118 -0.30341 -0.30132 -0.29825 -0.29649 -0.28998 -0.28816 -0.23439 -0.23247 -0.22897 -0.22836 -0.22670 -0.22539 -0.22239 -0.21753 -0.21306 -0.19814 -0.10351 -0.10013 -0.04751 -0.04450 -0.04227 -0.04187 -0.03760 -0.03640 -0.03422 -0.03199 0.07892 0.08516 0.08795 0.08886 0.09343 0.09638 0.09833 0.10098 0.11203 0.11729 0.12707 0.12738 0.12958 0.13001 0.13206 0.13363 0.13637 0.13704 0.13841 0.14479 0.14648 0.14838 0.14928 0.16021 0.16208 0.16577 0.16886 0.16983 0.18001 0.18998 0.19506 0.19845 0.20163 0.20870 0.21093 0.21861 0.22539 0.22877 0.22966 0.24281 0.24415 0.24801 0.24835 0.25879 0.26269 0.26497 0.26926 0.27504 0.27663 0.27960 0.28300 0.28715 0.29257 0.29336 0.30139 0.31086 0.31637 0.31810 0.31890 0.32313 0.32859 0.33038 0.33406 0.33797 0.34186 0.34804 0.35084 0.35525 0.35611 0.35862 0.36091 0.36386 0.36517 0.36755 0.36790 0.37391 0.37628 0.37780 0.37999 0.38250 0.38798 0.39334 0.39351 0.39786 0.40111 0.40328 0.40612 0.40736 0.41225 0.42049 0.42317 0.42529 0.42806 0.42907 0.43093 0.44211 0.44449 0.44931 0.45121 0.46048 0.46298 0.47326 0.47621 0.47923 0.48784 0.49069 0.49593 0.49844 0.50635 0.51177 0.51558 0.52508 0.53124 0.53998 0.55036 0.55554 0.56465 0.57229 0.58586 0.59279 0.60081 0.60973 0.61425 0.61993 0.62300 0.62480 0.63036 0.63495 0.63656 0.63908 0.64478 0.65050 0.66014 0.66314 0.67254 0.68556 0.69161 0.69475 0.71348 0.71874 0.72728 0.73261 0.73728 0.74393 0.76848 0.77342 0.81450 0.82719 0.84327 0.86746 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.16017 0.82986 0.92020 0.88041 0.89267 0.90256 0.98276 0.05015 0.19218 0.25407 1.16015 0.82986 0.91923 0.87595 0.90174 0.94830 0.93110 0.09189 0.15150 0.25983 1.16011 0.82990 0.92550 0.82867 0.88103 0.96441 0.95357 -0.01118 0.24474 0.25675 1.16011 0.82990 0.92533 0.82675 0.89405 1.00396 0.90188 0.01930 0.21269 0.25846 1.17433 0.81381 0.72747 0.75864 0.79930 0.92168 0.89250 0.04871 0.17299 0.14849 1.17433 0.81381 0.72770 0.75746 0.78724 0.92653 0.90002 0.05503 0.15476 0.16080 1.17439 0.81391 0.75263 0.42947 0.85957 0.83134 0.89583 -0.04566 0.06403 -0.20213 1.17442 0.81396 0.75698 0.39428 0.84369 0.85633 0.87610 0.01619 -0.10698 -0.07163 1.17442 0.81396 0.75714 0.38812 0.81185 0.91769 0.84816 0.08477 -0.21230 -0.06388 1.17439 0.81392 0.75202 0.43649 0.85769 0.89467 0.83300 -0.02893 -0.20776 0.06480 1.17439 0.81403 0.75188 0.55606 0.86665 0.82368 0.92219 0.11824 0.19522 0.20237 1.17439 0.81404 0.75279 0.55871 0.83925 0.89215 0.88148 0.21699 0.15931 0.09037 1.17439 0.81404 0.75267 0.55988 0.81742 0.92027 0.87478 0.19766 0.10951 0.18471 1.17438 0.81403 0.75111 0.55729 0.85118 0.93426 0.82856 0.15441 0.17402 0.16823 1.17438 0.81401 0.75178 0.55907 0.88993 0.82633 0.89836 0.18093 0.24672 0.03579 1.17439 0.81400 0.75383 0.56252 0.83343 0.87256 0.90682 0.17888 0.06303 0.19298 1.17439 0.81400 0.75399 0.55882 0.80492 0.94869 0.85858 0.15252 0.20547 0.07766 1.17438 0.81403 0.75132 0.56440 0.87076 0.90675 0.83747 0.22423 0.00598 0.24191 1.17442 0.81414 0.75544 0.52496 0.87871 0.82482 0.89966 0.16500 0.20721 -0.01635 1.17442 0.81415 0.75539 0.52527 0.83084 0.87322 0.90066 0.14919 0.03583 0.17089 1.17441 0.81415 0.75539 0.52464 0.80766 0.93951 0.85765 0.15386 0.14070 0.05899 1.17442 0.81415 0.75552 0.52443 0.85995 0.91113 0.83228 0.18684 -0.03819 0.20842 1.17442 0.81413 0.75420 0.53164 0.86352 0.81667 0.92341 0.04686 0.15467 0.15668 1.17441 0.81413 0.75565 0.52509 0.83694 0.88628 0.88123 0.19895 0.13498 0.02915 1.17442 0.81414 0.75574 0.52458 0.81197 0.92194 0.87055 0.19324 0.01681 0.14595 1.17442 0.81413 0.75434 0.53000 0.84874 0.93334 0.82084 0.10466 0.12466 0.12588 1.17442 0.81416 0.75528 0.53805 0.87539 0.81508 0.91098 0.13199 0.14557 0.07845 1.17443 0.81416 0.75645 0.53360 0.82402 0.88980 0.88629 0.12780 0.15104 0.07933 1.17443 0.81417 0.75636 0.53452 0.81283 0.91501 0.87206 0.20379 -0.00585 0.16174 1.17442 0.81416 0.75519 0.53727 0.84787 0.92922 0.82481 0.10873 0.09619 0.15237 0.51001 0.24314 0.51046 0.24830 0.51579 0.24944 0.51474 0.23838 0.51499 0.24250 0.51575 0.24976 0.51265 0.21258 0.51427 0.23071 0.51447 0.23089 0.51219 0.20817 0.51595 0.25743 0.51590 0.25634 0.51594 0.25657 0.51606 0.25823 0.51592 0.25601 0.51592 0.25726 0.51585 0.25779 0.51598 0.25690 0.51580 0.25550 0.51582 0.25453 0.51579 0.25453 0.51590 0.25612 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 N 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 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 -0.065033 -0.069553 -0.033500 -0.032428 -0.457908 -0.457673 0.426614 0.446660 0.480075 0.409708 -0.424714 -0.379476 -0.405334 -0.407472 -0.377303 -0.352432 -0.349031 -0.391233 -0.228015 -0.229859 -0.226970 -0.228948 -0.236192 -0.236813 -0.229320 -0.231005 -0.239378 -0.236914 -0.239058 -0.240239 0.246850 0.241239 0.234773 0.246876 0.242509 0.234493 0.274761 0.255020 0.254638 0.279637 0.226618 0.227763 0.227492 0.225702 0.228066 0.226819 0.226359 0.227123 0.228696 0.229643 0.229685 0.227980 0.00000 -9.34532451e-03 -1.65787916e-01 1.92836900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0238 -0.4214 0.4901 0.6468 -153.3712 -160.7492 -161.7174 0.3935 3.1523 0.3805 5.2414 -2.1366 -3.1048 0.3935 3.1523 0.3805 -31.6706 -79.3530 12.5154 7.7883 9.5214 -31.4948 14.0703 -29.1328 21.4503 30.3890 -15724.4667 -3324.8273 -3354.7513 48.9156 -123.2468 354.7351 44.7943 -248.8160 -81.0266 -2877.3523 -2839.5999 -1118.4923 40.7598 -214.2855 118.0274 0 -1221.2017495 7.978E-9 7.734E-6 3.8968724,-1.5885319,-2.3083405,0.2925537,2.3436848,0.2828758 C01 [X(C26H22N4)] -0.0093453 -0.1657879 0.1928369 @ 0.000039358 0.000010832 -0.000008830 0.000015771 -0.000002261 0.000004135 -0.000033758 -0.000009347 0.000005745 0.000016284 -0.000000915 -0.000015451 -0.000036053 0.000007118 0.000020422 -0.000023925 -0.000003751 -0.000003351 0.000011933 -0.000005787 -0.000009093 -0.000011529 -0.000002351 -0.000012934 0.000007216 -0.000009749 0.000012731 0.000006153 0.000002816 -0.000004693 -0.000009171 0.000005030 -0.000008091 0.000002954 -0.000008597 0.000013806 0.000002994 0.000004560 -0.000000077 -0.000001488 -0.000001026 0.000005015 0.000006064 0.000004478 0.000009043 0.000006080 0.000012981 -0.000001295 -0.000008240 0.000002415 -0.000008827 0.000001085 0.000000364 0.000002378 0.000003073 0.000001753 0.000007512 0.000004504 0.000012526 -0.000002376 -0.000002381 -0.000000421 -0.000003045 0.000000256 -0.000004090 0.000002081 -0.000007483 0.000004575 -0.000004121 0.000000209 -0.000002984 0.000007669 0.000002431 0.000004003 0.000005120 -0.000004577 -0.000000463 0.000005176 0.000005241 -0.000002634 -0.000008111 -0.000010302 -0.000003724 -0.000007662 0.000000422 -0.000005170 0.000004576 0.000001494 0.000000550 -0.000000832 0.000008447 -0.000001154 -0.000005532 0.000006298 -0.000000131 0.000004098 0.000001088 0.000001167 -0.000001256 0.000001935 0.000001218 -0.000003562 0.000000627 -0.000000394 0.000000929 0.000000662 -0.000001346 0.000001892 -0.000001985 0.000000360 -0.000001531 0.000002349 -0.000002878 -0.000003899 0.000000036 -0.000002421 0.000003491 -0.000001102 -0.000002452 0.000000953 0.000001321 0.000002001 -0.000003228 -0.000002795 -0.000000296 -0.000000032 0.000000253 -0.000000849 0.000000486 0.000000521 -0.000002632 0.000001643 0.000002823 0.000000395 -0.000001825 -0.000002058 0.000002679 -0.000002368 -0.000001777 -0.000002737 0.000000804 -0.000000757 -0.000001344 0.000000971 0.000001332 0.000001564 -0.000002480 -0.000001715 0.000001600 0.000000087 -0.000000282 -0.000001192 0.000001432 0.000000164 -0.000001888 0.000002307 368.3049999999997 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,7,8,9,10,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2/rA:52N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000259402 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C26H22N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.3049999999997 0 1 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,7,8,9,10,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2/rA:52N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15191.inp" -scrdir="/scratch/" chk=000259402-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 000259402 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 14 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 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 14.0030740 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 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 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000047 0.072566 0.023998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.619769e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2489.1393151283 344 808 344 103 103 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 C26H22N4 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 0 368.3049999999997 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,7,8,9,10,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2,29.2,30.2/rA:52N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2063597 0.0709089 0.0701233 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= 25200 NPrTT= 129982 LenC2= 19640 LenP2D= 58570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 9.13D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 324 325 325 325 325 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1220.80189045830 -1220.16004610381 0.641844354485 -1220.76210183893 -0.602055735117 -1221.17425372173 -0.412151882802 -1221.16754180108 0.006711920647 -1221.18165623506 -0.014114433976 -1221.20033890828 -0.018682673218 -1221.20138398024 -0.001045071959 -1221.20150132481 -0.000117344577 -1221.20153079453 -0.000029469719 -1221.20165562800 -0.000124833472 -1221.20166496686 -0.000009338854 -1221.20166031936 0.000004647500 -1221.20166708702 -0.000006767665 -1221.20166725740 -0.000000170381 -1221.20166727322 -0.000000015817 -1221.20166727348 -0.000000000263 -1221.20166727363 -0.000000000147 -1221.20166727365 -0.000000000015 -1221.20166727 19 1.214934716028e+03 -7.815966059832e+03 2.890690361403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 939524096 MDV= 939281059 LenX= 939281059 LenY= 939162282 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= 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= 939523228 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= 630000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 7.29D+02 1.09D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 2.32D+02 3.43D+00. 156 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 8.04D-01 5.92D-02. 156 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 4.41D-04 1.38D-03. 118 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 1.07D-07 1.95D-05. 13 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 9.59D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 3.17D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 758 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.725 16.284 296.192 -21.287 7.806 282.665 619.899 33.308 580.065 -46.972 30.811 545.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9733.500S 2018-02-21T06:20:25.000+01:00 -14.08525 -14.08500 -14.05998 -14.05948 -9.94839 -9.94783 -9.92167 -9.92127 -9.91996 -9.91869 -9.90957 -9.90931 -9.90925 -9.90914 -9.90876 -9.90870 -9.90855 -9.90842 -9.90834 -9.90806 -9.90781 -9.90778 -9.90734 -9.90644 -9.90631 -9.90613 -9.90592 -9.90559 -9.90402 -9.90154 -1.01365 -0.93082 -0.80016 -0.78779 -0.77544 -0.77454 -0.75649 -0.72356 -0.68900 -0.67844 -0.67831 -0.67617 -0.67395 -0.67361 -0.67309 -0.62956 -0.60374 -0.55512 -0.55384 -0.55002 -0.54622 -0.54125 -0.54091 -0.52765 -0.51688 -0.48743 -0.47142 -0.46935 -0.46301 -0.45617 -0.45578 -0.42509 -0.42290 -0.41705 -0.41522 -0.40626 -0.39817 -0.39696 -0.39480 -0.39271 -0.38861 -0.38176 -0.38069 -0.37517 -0.37444 -0.37346 -0.37122 -0.36122 -0.34779 -0.33111 -0.32763 -0.32351 -0.32338 -0.31691 -0.31600 -0.31352 -0.31118 -0.30340 -0.30132 -0.29825 -0.29648 -0.28997 -0.28816 -0.23439 -0.23247 -0.22896 -0.22836 -0.22670 -0.22539 -0.22239 -0.21753 -0.21306 -0.19813 -0.10350 -0.10012 -0.04751 -0.04450 -0.04227 -0.04187 -0.03760 -0.03639 -0.03422 -0.03199 0.07892 0.08516 0.08795 0.08886 0.09344 0.09640 0.09835 0.10099 0.11203 0.11731 0.12708 0.12738 0.12958 0.13002 0.13207 0.13363 0.13637 0.13705 0.13842 0.14480 0.14649 0.14838 0.14929 0.16021 0.16208 0.16578 0.16885 0.16982 0.18001 0.18998 0.19506 0.19846 0.20165 0.20868 0.21096 0.21864 0.22540 0.22878 0.22967 0.24282 0.24416 0.24802 0.24836 0.25880 0.26275 0.26502 0.26926 0.27505 0.27665 0.27961 0.28301 0.28717 0.29260 0.29338 0.30140 0.31087 0.31638 0.31811 0.31889 0.32316 0.32861 0.33039 0.33406 0.33800 0.34187 0.34804 0.35085 0.35526 0.35612 0.35864 0.36094 0.36388 0.36518 0.36755 0.36791 0.37392 0.37632 0.37783 0.38003 0.38257 0.38801 0.39336 0.39353 0.39791 0.40118 0.40331 0.40611 0.40736 0.41226 0.42050 0.42320 0.42532 0.42809 0.42910 0.43095 0.44211 0.44449 0.44936 0.45123 0.46046 0.46298 0.47325 0.47622 0.47923 0.48785 0.49069 0.49592 0.49845 0.50634 0.51178 0.51562 0.52508 0.53125 0.53997 0.55033 0.55556 0.56466 0.57229 0.58585 0.59279 0.60081 0.60973 0.61424 0.61994 0.62301 0.62481 0.63035 0.63494 0.63657 0.63909 0.64479 0.65051 0.66016 0.66314 0.67253 0.68556 0.69162 0.69477 0.71347 0.71874 0.72727 0.73259 0.73728 0.74390 0.76846 0.77340 0.81453 0.82719 0.84327 0.86743 0.89569 0.90341 0.90766 0.91530 0.91851 0.92087 0.92294 0.93228 0.94079 0.94971 0.95245 0.96029 0.97622 0.98271 1.00682 1.01033 1.01811 1.02980 1.03822 1.04649 1.05905 1.06089 1.07086 1.08774 1.09481 1.12235 1.12678 1.12728 1.12886 1.16923 1.17235 1.18673 1.19304 1.20219 1.23900 1.26394 1.26849 1.27775 1.28756 1.32893 1.33314 1.34475 1.37599 1.39812 1.42266 1.45007 1.47562 1.49510 1.50333 1.51786 1.53228 22.27784 22.28281 22.38267 22.38595 22.54012 22.54119 22.54920 22.54948 22.55827 22.55912 22.55933 22.56252 22.63616 22.63751 22.64837 22.64987 22.67962 22.68119 22.68318 22.68557 22.70056 22.70297 22.77432 22.77637 22.77765 22.78090 31.30479 31.36856 31.49600 31.53584 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 N 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 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 -0.064984 -0.069622 -0.033475 -0.032393 -0.458251 -0.457613 0.426780 0.446658 0.480038 0.409680 -0.424681 -0.379377 -0.405445 -0.407358 -0.377400 -0.352409 -0.348911 -0.391120 -0.228037 -0.229897 -0.226972 -0.228957 -0.236128 -0.236740 -0.229337 -0.231103 -0.239381 -0.236947 -0.239076 -0.240225 0.246956 0.241231 0.234736 0.246795 0.242555 0.234458 0.274771 0.255070 0.254612 0.279569 0.226628 0.227775 0.227483 0.225695 0.228035 0.226788 0.226366 0.227152 0.228704 0.229658 0.229676 0.227970 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 29 30 N 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 C C C C -0.064984 -0.069622 -0.033475 -0.032393 -0.211295 -0.216383 0.426780 0.446658 0.480038 0.409680 -0.189946 -0.132583 -0.162890 -0.172899 -0.102629 -0.097339 -0.094298 -0.111551 -0.001409 -0.002122 0.000511 -0.003262 -0.008093 -0.009952 -0.002971 -0.003950 -0.010677 -0.007289 -0.009400 -0.012255 0.00000 -1.09856534e-02 2.39539515e-02 2.53307741e-01 3.83725229e+02 1.62838170e+01 2.96191858e+02 -2.12868833e+01 7.80646238e+00 2.82665097e+02 -10.0914 -7.7855 -5.2045 -1.2333 -0.0005 0.0003 0.0007 2.0869 14.8380 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 -8.6376 -6.0134 14.2440 16.4976 20.1888 28.1306 36.5914 45.7315 60.4158 66.1063 69.0868 119.4422 130.1068 183.0143 197.1117 210.3378 226.5467 230.9690 278.6635 279.7595 295.2849 319.9445 349.8741 369.5927 380.5340 400.1745 401.6927 403.2283 404.2404 471.9989 475.8504 481.6706 520.0728 567.2570 588.4692 610.4429 612.8800 614.8517 615.8516 621.2395 625.5640 653.2426 683.0546 702.6312 703.5736 706.5240 707.4872 731.0416 755.4120 757.3350 768.3451 779.1289 839.7665 848.4598 854.1597 854.6991 858.7751 859.1938 862.0464 869.4617 920.5930 922.5788 932.5057 934.2393 972.3051 973.6948 979.7278 979.8476 982.4826 983.1794 989.9335 990.0371 991.0557 991.0601 998.5146 998.8447 999.8161 1000.0752 1025.7507 1026.4843 1027.8824 1028.2617 1081.2039 1081.8015 1085.9026 1086.3868 1169.7043 1171.6712 1172.6630 1172.8043 1173.6761 1175.6528 1187.2790 1187.8546 1190.0822 1192.2248 1207.0039 1209.5213 1256.8810 1260.1203 1294.6142 1297.5939 1324.3699 1326.8449 1341.5203 1344.0258 1379.7762 1380.4736 1384.8338 1387.4705 1389.1791 1409.2731 1436.7120 1436.8858 1442.0279 1442.6661 1480.5114 1481.3052 1483.1338 1483.2767 1591.5775 1592.1038 1593.8213 1594.2893 1608.1647 1609.1082 1613.4423 1614.0642 2977.1671 2980.3354 3118.2720 3119.3828 3120.0202 3120.2817 3127.5730 3127.8633 3128.1796 3128.4991 3140.2208 3141.1593 3141.2654 3141.6941 3151.3491 3153.2679 3155.6913 3156.7080 3164.7219 3165.4916 3166.9126 3167.6241 3.7826 5.1810 3.9719 5.8401 5.6362 3.9446 4.1640 5.1569 5.7920 5.7081 5.4543 5.9480 6.3482 5.6296 5.2689 5.9142 4.3746 4.4609 5.0803 5.0613 6.5359 8.0052 6.5333 6.6176 7.8941 2.8252 2.8247 2.8423 2.8524 3.8845 3.9900 3.9313 3.6548 5.3104 5.7419 6.0802 5.9371 6.2613 6.3461 5.8534 5.8516 5.6896 6.7547 1.7681 1.7628 1.8387 1.7896 4.2175 1.9481 1.9356 1.9367 2.3325 3.4641 3.6140 1.2614 1.2725 1.2494 1.2574 4.0271 3.9264 1.5252 1.5522 1.4781 1.5138 5.0396 5.3221 1.3917 1.4011 1.3905 1.4086 6.1057 6.0288 5.7836 5.7372 1.3360 1.3557 1.3152 1.3255 2.3091 2.3253 2.1423 2.1420 1.6112 1.6188 1.6000 1.5999 2.2712 1.2522 1.0608 1.0688 1.1500 1.9759 1.1171 1.1125 1.1210 1.1224 2.1091 2.0700 1.4339 1.4717 1.5185 1.4984 1.2868 1.2644 1.3542 1.3853 7.3688 8.1565 7.8575 6.6924 6.9058 12.1638 2.2195 2.2141 2.1398 2.1270 2.2204 2.2069 2.3165 2.3178 6.2070 6.2124 5.9896 6.0342 6.0051 5.9733 6.0923 6.0761 1.0838 1.0839 1.0863 1.0863 1.0864 1.0862 1.0872 1.0875 1.0873 1.0875 1.0919 1.0922 1.0930 1.0927 1.0958 1.0954 1.0959 1.0963 1.1014 1.1010 1.1003 1.0995 0.0002 0.0001 0.0005 0.0009 0.0014 0.0018 0.0033 0.0064 0.0125 0.0147 0.0153 0.0500 0.0633 0.1111 0.1206 0.1542 0.1323 0.1402 0.2324 0.2334 0.3358 0.4828 0.4712 0.5326 0.6735 0.2666 0.2685 0.2723 0.2746 0.5099 0.5323 0.5374 0.5824 1.0068 1.1715 1.3349 1.3139 1.3946 1.4181 1.3310 1.3492 1.4305 1.8568 0.5143 0.5141 0.5408 0.5278 1.3280 0.6550 0.6541 0.6736 0.8342 1.4393 1.5329 0.5422 0.5477 0.5429 0.5469 1.7632 1.7488 0.7616 0.7784 0.7573 0.7785 2.8071 2.9729 0.7871 0.7926 0.7908 0.8022 3.5253 3.4817 3.3469 3.3201 0.7848 0.7969 0.7746 0.7811 1.4315 1.4436 1.3336 1.3344 1.1097 1.1162 1.1116 1.1125 1.8309 1.0129 0.8594 0.8662 0.9334 1.6091 0.9278 0.9249 0.9354 0.9400 1.8104 1.7842 1.3346 1.3769 1.4995 1.4864 1.3298 1.3116 1.4359 1.4744 8.2654 9.1582 8.8784 7.5906 7.8520 14.2334 2.6993 2.6934 2.6216 2.6083 2.8675 2.8531 3.0022 3.0045 9.2637 9.2780 8.9645 9.0366 9.1503 9.1125 9.3441 9.3265 5.6600 5.6724 6.2235 6.2277 6.2308 6.2308 6.2660 6.2684 6.2686 6.2714 6.3439 6.3496 6.3544 6.3544 6.4119 6.4170 6.4298 6.4366 6.4994 6.5004 6.5020 6.4998 0.0676 0.0537 0.0316 0.3095 0.1779 0.0384 0.0694 0.0258 0.5357 0.4341 0.4049 0.1608 0.4610 0.0257 1.0509 1.2916 1.2738 1.0455 0.7237 0.9622 0.3126 3.3476 0.0440 3.7878 9.8835 0.1189 0.5693 0.0824 0.5646 2.8740 2.9198 5.9522 31.9166 5.2209 29.8384 2.1797 3.1726 1.1067 1.8848 7.7588 5.8668 15.9551 89.9378 46.9109 85.7157 46.2736 41.8144 15.2264 54.0860 26.1428 54.2536 10.3530 1.5230 3.6896 0.1848 0.0112 0.0290 0.5326 12.9070 1.6840 4.0840 1.9640 2.3498 2.8428 11.3065 16.3532 0.0631 0.0607 0.1145 0.1295 0.6406 0.7381 1.0484 0.8872 0.9286 0.3878 0.3027 0.0907 8.6726 4.2141 13.1358 12.5052 1.3806 1.9444 14.9687 9.3280 1.0685 0.2677 0.2585 0.2608 0.1129 0.7879 4.6542 3.3427 3.3463 2.6212 1.5687 1.7084 9.3543 1.6744 7.9198 12.3841 1.1649 1.6690 1.8605 0.1269 1.2960 0.2003 6.5902 3.3066 0.5055 49.8639 13.4039 13.5040 8.0323 8.5644 20.5989 14.6190 29.3007 17.6688 1.9133 1.9680 0.3005 0.1567 5.4478 4.6759 10.6363 5.9443 19.8553 18.3460 4.7985 4.4115 3.6458 3.9757 1.4560 0.7579 1.5065 0.4760 15.7779 12.3023 29.2220 32.7468 27.9372 29.1507 26.1879 27.5024 30.1284 26.9412 16.2105 13.5954 7 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 6 6 6 6 1 1 1 1 1 1 1 1 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