Gaussian 09 GINC-KIMIK2030 CBGUSER 000229971 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.3137999999998 0 1 AuxInfo=1/0/N:25,21,22,24,23,6,20,19,18,15,14,12,9,4,16,17,13,11,7,5,10,8,3,2,1/E:(2,3)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49SNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s1s5;s3s6;s1s7;s8;s5;s11;s7;s12s13;s10;s16;s14s17;s11;s13;s3;s3;s19;s20s23;s17;s4;s4;s6;s6;s9;s9;s12;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28638.inp" -scrdir="/scratch/" chk=000229971.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 000229971 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 32 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 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 22 23 23 24 25 25 25 8 10 4 5 7 9 21 22 6 26 27 8 12 9 28 29 10 14 11 30 31 16 13 19 15 32 15 20 18 33 34 17 35 18 25 36 23 37 24 38 39 40 41 42 43 44 24 45 46 47 48 49 1.7492 1.7524 1.4953 1.4255 1.4349 1.5015 1.4938 1.4935 1.5366 1.1127 1.1184 1.3843 1.4417 1.5377 1.1086 1.1079 1.4061 1.4101 1.4283 1.114 1.1106 1.3915 1.4215 1.4311 1.3662 1.0928 1.433 1.4281 1.3946 1.0896 1.0907 1.4047 1.0908 1.4033 1.4937 1.0892 1.374 1.0912 1.3734 1.0889 1.1039 1.0994 1.1011 1.0998 1.1014 1.1016 1.4233 1.0894 1.0879 1.0974 1.1001 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 9 9 21 2 2 2 6 6 26 2 2 8 4 4 4 9 9 28 2 2 10 1 1 5 3 3 3 6 6 30 1 1 7 8 8 13 5 5 15 11 11 15 7 7 18 12 12 13 10 10 17 16 16 18 14 14 17 11 11 23 13 13 24 3 3 3 39 39 40 3 3 3 42 42 43 19 19 24 20 20 23 17 17 17 47 47 48 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 10 5 7 7 21 22 22 6 26 27 26 27 27 8 12 12 9 28 29 28 29 29 10 14 14 5 11 11 6 30 31 30 31 31 7 16 16 13 19 19 15 32 32 15 20 20 18 33 33 13 34 34 17 35 35 18 25 25 17 36 36 23 37 37 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 24 45 45 23 46 46 47 48 49 48 49 49 102.0851 117.4205 116.2028 120.954 110.4579 111.0681 110.2139 113.4395 108.0956 108.814 110.1701 109.7423 106.3162 123.8835 117.2299 118.7567 112.6538 110.3364 108.7266 109.0142 109.9416 105.9507 122.9457 118.7702 118.1863 120.5702 117.3934 121.9453 109.8145 109.1284 113.0913 109.0994 109.5834 105.9978 120.6041 117.6961 121.659 118.3727 123.0489 118.5776 120.4158 118.5781 121.0037 119.2183 119.66 121.1216 120.3478 119.9664 119.6832 121.1864 120.3997 118.4123 119.7767 120.3746 119.8483 119.1357 119.8877 120.9756 120.8829 119.2393 119.8763 120.5142 119.6847 119.7968 120.4803 118.7027 120.8169 108.8039 115.0004 109.0952 108.3285 107.0944 108.237 114.9088 109.1363 108.8711 108.2571 108.2447 107.1504 120.76 120.5493 118.6904 120.005 121.0345 118.96 112.7565 111.0349 111.4597 107.0258 107.0333 107.2348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 5 5 5 7 7 7 4 4 7 7 4 4 5 5 21 21 21 22 22 22 9 9 9 22 22 22 9 9 9 21 21 21 2 2 2 26 26 26 27 27 27 2 2 12 12 2 2 8 8 4 4 4 28 28 28 29 29 29 2 2 14 14 2 2 10 10 1 1 5 5 1 1 7 7 8 8 19 19 8 8 13 13 5 5 32 32 11 11 20 20 11 11 15 15 7 7 33 33 10 10 35 35 16 16 25 25 16 16 16 18 18 18 11 11 37 37 13 13 38 38 19 19 45 45 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 8 8 10 10 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 15 15 15 15 15 15 15 15 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 5 11 7 16 6 26 27 6 26 27 8 12 8 12 10 14 10 14 6 30 31 6 30 31 39 40 41 39 40 41 42 43 44 42 43 44 9 28 29 9 28 29 9 28 29 1 11 1 11 15 32 15 32 3 30 31 3 30 31 3 30 31 1 16 1 16 18 33 18 33 13 19 13 19 17 35 17 35 15 20 15 20 23 37 23 37 13 34 13 34 12 34 12 34 24 38 24 38 17 36 17 36 18 25 18 25 14 36 14 36 47 48 49 47 48 49 24 45 24 45 23 46 23 46 20 46 20 46 28.8178 -154.5858 -26.3284 155.9566 -82.1043 155.4127 40.3527 72.2029 -50.28 -165.3401 138.4679 -45.7357 -14.5577 161.2388 -136.2092 47.4558 17.1275 -159.2075 -155.9269 -36.3829 81.3267 81.4636 -158.9924 -41.2828 61.3367 -60.3531 177.8546 -175.5556 62.7546 -59.0376 63.4392 -58.3468 -174.992 -59.3113 178.9027 62.2575 78.9186 -43.1677 -158.9597 -159.7545 78.1592 -37.6328 -43.0227 -165.1091 79.0989 -11.7194 171.8421 172.5442 -3.8943 -174.0503 6.5087 1.9695 -177.4715 62.5727 -56.9891 -172.6313 -174.5976 65.8407 -49.8016 -58.8609 -178.4226 65.9352 6.748 -175.629 -176.8968 0.7262 176.7362 -2.6786 0.2254 -179.1894 -173.1685 6.4992 3.3779 -176.9544 176.4273 -3.3656 -1.2621 178.945 -0.9125 179.1208 179.4047 -0.5621 -179.1776 1.571 0.4895 -178.762 0.4101 179.9557 179.8375 -0.6169 -0.9159 179.5298 179.0504 -0.504 0.1914 -179.9663 -179.7747 0.0676 -0.6359 179.8045 178.7806 -0.779 0.8305 -179.5191 -179.3755 0.2749 0.1051 179.6619 -179.5414 0.0154 175.3436 -64.5572 54.932 -5.0126 115.0866 -125.4242 -0.0409 -179.8461 179.2097 -0.5955 0.2644 -179.9823 -179.5745 0.1789 -0.3438 179.8978 179.465 -0.2934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 294 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 17737 LenP2D= 54495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.46D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00273 0.00345 0.00434 0.00457 0.00486 0.00701 0.00959 0.01559 0.01579 0.01686 0.01711 0.01743 0.01783 0.01824 0.01858 0.01901 0.01948 0.01954 0.01972 0.01992 0.02027 0.02034 0.02060 0.02072 0.02090 0.02104 0.02111 0.02123 0.02162 0.02210 0.02237 0.02266 0.02561 0.03724 0.04297 0.04787 0.04933 0.05418 0.05624 0.06834 0.06872 0.07184 0.07219 0.07232 0.07313 0.08061 0.09183 0.09268 0.11999 0.12720 0.12810 0.15541 0.15892 0.15956 0.15990 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16021 0.16039 0.16071 0.16107 0.16136 0.17662 0.18538 0.20962 0.22001 0.22161 0.22423 0.22549 0.22767 0.23239 0.23358 0.23707 0.23823 0.24451 0.24659 0.24807 0.24929 0.25003 0.25685 0.26590 0.28328 0.29157 0.29616 0.29888 0.31951 0.32221 0.32253 0.32424 0.32608 0.32773 0.32881 0.32939 0.33232 0.33322 0.33349 0.33519 0.33575 0.33612 0.33698 0.33728 0.33745 0.33780 0.33969 0.34631 0.34638 0.34687 0.34726 0.34761 0.34889 0.34904 0.34932 0.34943 0.35079 0.37314 0.38458 0.39035 0.39230 0.40128 0.40658 0.40891 0.41440 0.41995 0.42555 0.43202 0.44206 0.45236 0.45592 0.46056 0.48045 0.48366 0.50050 0.50932 RFO step: Lambda=-4.65463292D-08. 1 2 3 0.00143211 0.00000115 0.00000000 0.00000085 0.00000006 0.00000006 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 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 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 3.48442 3.47410 2.80274 2.69966 2.69900 2.80493 2.79291 2.78941 2.92270 2.09762 2.08257 2.66057 2.71821 2.92080 2.08998 2.09358 2.68548 2.68217 2.71189 2.08995 2.11524 2.65639 2.74315 2.71382 2.63003 2.06632 2.70560 2.70694 2.66903 2.06749 2.07160 2.68401 2.07183 2.67479 2.87004 2.07202 2.63969 2.06974 2.63923 2.07254 2.08620 2.11585 2.08882 2.11737 2.08617 2.08812 2.70393 2.07062 2.06996 2.08558 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2.66052 2.71835 2.92066 2.08999 2.09356 2.68550 2.68229 2.71184 2.08996 2.11530 2.65640 2.74320 2.71378 2.63000 2.06632 2.70560 2.70694 2.66904 2.06748 2.07160 2.68402 2.07180 2.67478 2.87007 2.07202 2.63972 2.06975 2.63926 2.07255 2.08623 2.11585 2.08881 2.11735 2.08617 2.08812 2.70393 2.07062 2.06997 2.08559 2.09137 2.09046 1.69521 2.09671 2.07691 2.08462 1.97108 1.97469 1.95236 1.95543 1.94658 1.88241 1.93529 1.85077 1.88879 2.11335 2.10349 2.06592 1.94261 1.93520 1.88816 1.90262 1.93073 1.86301 2.09900 2.13402 2.05007 2.06034 2.09253 2.12947 1.96198 1.88491 1.94933 1.88684 1.90897 1.86822 2.06466 2.09381 2.12270 2.06885 2.14824 2.06575 2.11276 2.08287 2.08749 2.07236 2.08307 2.12774 2.10846 2.09357 2.08115 2.11585 2.09074 2.07646 2.10976 2.08027 2.09296 2.05283 2.10653 2.12382 2.12162 2.07716 2.08433 2.11018 2.07667 2.09624 2.11164 2.07038 2.10117 1.91347 1.98016 1.91263 1.88815 1.88522 1.88167 1.97170 1.92790 1.91393 1.88229 1.88503 1.88020 2.10572 2.09097 2.08648 2.08997 2.10194 2.09127 1.94308 1.94342 1.94708 1.87789 1.88004 1.86872 0.65877 -2.52591 -0.67824 2.53046 -2.27834 1.82373 -0.24795 1.10263 -1.07849 3.13302 2.68814 -0.48547 -0.69388 2.41569 -2.71025 0.44695 0.66904 -2.45695 -2.69792 -0.61792 1.43179 1.34502 -2.85816 -0.80845 0.97579 -1.13711 3.04208 -3.05560 1.11468 -0.98931 1.13539 -0.97459 -3.04423 -1.11451 3.05870 0.98906 1.17789 -0.94325 -2.98061 -2.91796 1.24408 -0.79327 -0.87153 -2.99267 1.25316 -0.08039 3.10525 3.09255 -0.00499 3.13986 -0.01415 -0.03290 3.09628 1.06809 -1.01079 -3.03924 -3.07509 1.12922 -0.89923 -1.03167 -3.11055 1.14419 0.11960 -3.09026 -3.03686 0.03646 3.12474 -0.01289 -0.00167 -3.13930 -3.05639 0.05669 0.04036 -3.12974 3.02661 -0.09413 -0.04559 3.11685 -0.03868 3.10858 3.13005 -0.00587 -3.10815 0.04766 0.00499 -3.12239 0.03419 -3.12524 -3.09495 0.02880 0.00239 -3.12150 3.13816 0.01427 0.00057 3.14108 -3.13516 0.00534 -0.02481 3.13051 3.11285 -0.01501 0.01824 -3.12528 3.13884 -0.00469 0.01641 -3.13897 -3.12323 0.00458 3.08170 -1.10585 0.98085 -0.06190 2.03373 -2.16276 0.00123 -3.13499 3.12844 -0.00777 0.00570 -3.14122 -3.13478 0.00148 -0.00667 3.14022 3.12956 -0.00674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.007121 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.699630e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 22 23 23 24 25 25 25 8 10 4 5 7 9 21 22 6 26 27 8 12 9 28 29 10 14 11 30 31 16 13 19 15 32 15 20 18 33 34 17 35 18 25 36 23 37 24 38 39 40 41 42 43 44 24 45 46 47 48 49 1.8439 1.8384 1.4831 1.4286 1.4283 1.4843 1.4779 1.4761 1.5466 1.11 1.1021 1.4079 1.4384 1.5456 1.106 1.1079 1.4211 1.4193 1.4351 1.106 1.1193 1.4057 1.4516 1.4361 1.3918 1.0935 1.4317 1.4325 1.4124 1.0941 1.0962 1.4203 1.0964 1.4154 1.5188 1.0965 1.3969 1.0953 1.3966 1.0967 1.104 1.1197 1.1054 1.1205 1.104 1.105 1.4309 1.0957 1.0954 1.1036 1.1067 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 9 9 21 2 2 2 6 6 26 2 2 8 4 4 4 9 9 28 2 2 10 1 1 5 3 3 3 6 6 30 1 1 7 8 8 13 5 5 15 11 11 15 7 7 18 12 12 13 10 10 17 16 16 18 14 14 17 11 11 23 13 13 24 3 3 3 39 39 40 3 3 3 42 42 43 19 19 24 20 20 23 17 17 17 47 47 48 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 10 5 7 7 21 22 22 6 26 27 26 27 27 8 12 12 9 28 29 28 29 29 10 14 14 5 11 11 6 30 31 30 31 31 7 16 16 13 19 19 15 32 32 15 20 20 18 33 33 13 34 34 17 35 35 18 25 25 17 36 36 23 37 37 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 24 45 45 23 46 46 47 48 49 48 49 49 97.1314 120.1315 118.9954 119.4393 112.9584 113.1412 111.8651 112.04 111.5332 107.8527 110.8881 106.0238 108.2291 121.0792 120.5241 118.3724 111.2889 110.8948 108.1798 109.0178 110.6162 106.7467 120.2655 122.2643 117.4646 118.0556 119.892 122.0043 112.4035 108.0073 111.6916 108.1028 109.3801 107.0392 118.2984 119.9705 121.6159 118.5385 123.0846 118.3574 121.0518 119.3414 119.6029 118.7368 119.3531 121.9093 120.8067 119.9501 119.2428 121.2291 119.7894 118.9738 120.884 119.1893 119.9159 117.6173 120.6951 121.6875 121.5577 119.0109 119.4268 120.904 118.9877 120.1033 120.9879 118.6225 120.3895 109.6346 113.4565 109.5854 108.1831 108.0152 107.8096 112.9691 110.4594 109.6659 107.8456 108.0029 107.7272 120.6502 119.8037 119.5454 119.7457 120.434 119.8196 111.3296 111.3479 111.5594 107.5935 107.722 107.071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 5 5 5 7 7 7 4 4 7 7 4 4 5 5 21 21 21 22 22 22 9 9 9 22 22 22 9 9 9 21 21 21 2 2 2 26 26 26 27 27 27 2 2 12 12 2 2 8 8 4 4 4 28 28 28 29 29 29 2 2 14 14 2 2 10 10 1 1 5 5 1 1 7 7 8 8 19 19 8 8 13 13 5 5 32 32 11 11 20 20 11 11 15 15 7 7 33 33 10 10 35 35 16 16 25 25 16 16 16 18 18 18 11 11 37 37 13 13 38 38 19 19 45 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 8 8 10 10 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 15 15 15 15 15 15 15 15 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 5 11 7 16 6 26 27 6 26 27 8 12 8 12 10 14 10 14 6 30 31 6 30 31 39 40 41 39 40 41 42 43 44 42 43 44 9 28 29 9 28 29 9 28 29 1 11 1 11 15 32 15 32 3 30 31 3 30 31 3 30 31 1 16 1 16 18 33 18 33 13 19 13 19 17 35 17 35 15 20 15 20 23 37 23 37 13 34 13 34 12 34 12 34 24 38 24 38 17 36 17 36 18 25 18 25 14 36 14 36 47 48 49 47 48 49 24 45 24 45 23 46 23 46 20 46 20 37.7344 -144.7381 -38.8389 144.998 -130.5476 104.4749 -14.2358 63.1889 -61.7886 179.5007 154.034 -27.791 -39.7633 138.4116 -155.2873 25.5978 38.3527 -140.7622 -154.4832 -35.3132 82.1321 77.135 -163.695 -46.2497 55.8878 -65.1744 174.2773 -175.0708 63.867 -56.6813 65.0968 -55.7922 -174.3763 -63.8486 175.2624 56.6784 67.4524 -54.0881 -170.8315 -167.2145 71.2449 -45.4985 -49.9591 -171.4997 71.7569 -4.601 177.9268 177.1858 -0.2864 179.8896 -0.8268 -1.8869 177.3968 61.1675 -57.9466 -174.1652 -176.2047 64.6811 -51.5374 -59.1207 -178.2349 65.5466 6.827 -177.0763 -174.0165 2.0802 179.0546 -0.7204 -0.0839 -179.8588 -175.112 3.2543 2.3148 -179.3188 173.422 -5.382 -2.6106 178.5854 -2.2189 178.1059 179.3365 -0.3387 -178.0813 2.7342 0.2879 -178.8966 1.961 -179.061 -177.3208 1.6572 0.1373 -178.8489 179.8038 0.8176 0.0339 179.9713 -179.6306 0.3068 -1.4282 179.3565 178.3483 -0.867 1.0493 -179.0699 179.8446 -0.2746 0.9391 -179.8488 -178.9405 0.2716 176.4111 -63.522 56.0369 -3.7129 116.3539 -124.0872 0.0699 -179.6225 179.2453 -0.4471 0.3274 -179.9801 -179.609 0.0836 -0.383 179.9225 179.3102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.3137999999998 AuxInfo=1/0/N:25,21,22,24,23,6,20,19,18,15,14,12,9,4,16,17,13,11,7,5,10,8,3,2,1/E:(2,3)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49SNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s1s5;s3s6;s1s7;s8;s5;s11;s7;s12s13;s10;s16;s14s17;s11;s13;s3;s3;s19;s20s23;s17;s4;s4;s6;s6;s9;s9;s12;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.097648 0.000000 5.716726 3.956963 0.000000 4.324477 1.495275 3.020355 0.000000 2.727493 1.425523 3.903432 2.496236 0.000000 4.456599 2.534777 2.486770 1.536646 3.276104 0.000000 2.748959 1.434889 5.116839 2.487868 2.489014 3.169185 0.000000 1.749195 2.479703 4.803348 3.700628 1.384348 4.162241 2.951887 0.000000 4.553344 3.250521 1.501458 2.558491 3.337208 1.537670 4.131229 4.019249 0.000000 1.752355 2.496118 5.902462 3.695476 2.954852 4.049492 1.406115 2.722851 4.730664 0.000000 2.720044 3.784444 5.451364 4.903051 2.459424 5.340538 4.355586 1.428283 4.887583 4.020004 0.000000 4.055440 2.447684 3.611653 2.953577 1.441652 3.847500 3.757006 2.432088 3.622883 4.379573 2.835354 0.000000 4.036563 4.257726 5.245138 5.135398 2.838194 5.695738 5.164316 2.447533 5.081062 5.138037 1.421534 2.438780 0.000000 4.043571 2.448473 5.879331 2.962978 3.735221 3.699348 1.410119 4.338169 4.983085 2.416339 5.720187 4.821615 6.458703 0.000000 4.543658 3.704728 4.352612 4.291205 2.437047 5.022801 4.892970 2.799849 4.490152 5.256743 2.462324 1.366210 1.433013 6.048988 0.000000 2.696993 3.768942 7.175011 4.855387 4.329541 5.126694 2.442832 3.992463 5.932069 1.391522 5.164592 5.740052 6.371717 2.803180 6.588003 0.000000 4.012612 4.260369 7.730098 5.112669 5.148316 5.465044 2.827369 5.105131 6.547238 2.418899 6.358999 6.485842 7.459216 2.433713 7.485487 1.404722 0.000000 4.529742 3.731310 7.147265 4.313875 4.894050 4.840234 2.433189 5.229188 6.124055 2.779122 6.578034 6.084851 7.481646 1.394570 7.239089 2.421137 1.403273 0.000000 3.038149 4.987424 6.667968 6.177920 3.779401 6.477454 5.280194 2.513465 5.979821 4.595849 1.431109 4.265710 2.452572 6.636194 3.762787 5.485647 6.802969 7.284425 0.000000 5.177858 5.684679 6.317436 6.529591 4.266183 7.037900 6.559845 3.757240 6.277088 6.428971 2.463584 3.742203 1.428059 7.856764 2.491645 7.589881 8.734808 8.837549 2.812853 0.000000 6.005904 4.745040 1.493825 4.157290 4.231742 3.771598 5.980209 4.887622 2.460441 6.571534 5.140753 3.654738 4.685476 6.943588 3.911000 7.905320 8.649813 8.211279 6.263744 5.497684 0.000000 6.989981 5.147442 1.493545 3.953453 5.314781 3.160395 6.182169 6.233306 2.469272 7.034003 6.926216 5.048420 6.722023 6.730826 5.799665 8.212225 8.624319 7.943019 8.107616 7.744231 2.450304 0.000000 4.407576 6.199518 7.495744 7.325656 4.894902 7.634431 6.602912 3.758087 6.979192 5.961853 2.435757 5.078307 2.809528 7.953410 4.242461 6.824479 8.139898 8.624187 1.374031 2.422193 6.854464 8.928398 0.000000 5.325866 6.501277 7.343763 7.483166 5.098725 7.885330 7.164919 4.256056 7.113261 6.769871 2.828628 4.870620 2.432134 8.502553 3.744349 7.782109 9.029197 9.334699 2.431896 1.373399 6.516085 8.766505 1.423290 0.000000 5.198059 5.753781 9.162962 6.569317 6.607987 6.842333 4.321005 6.452494 7.934537 3.785489 7.626332 7.953894 8.793740 3.804919 8.910455 2.509044 1.493657 2.521449 7.896841 10.011656 10.094559 9.998657 9.195990 10.188957 0.000000 5.023375 2.123060 3.869128 1.112660 3.374962 2.185950 2.675573 4.566577 3.492626 4.036946 5.823207 3.828142 6.078892 2.575587 5.192662 4.986609 4.932451 3.886742 7.076241 7.478724 5.119617 4.536305 8.256322 8.438862 6.316208 0.000000 4.971696 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1.415439 0.000000 3.163706 4.993641 6.914158 6.271006 3.812931 7.136477 5.321481 2.524234 6.778745 4.650852 1.436090 4.287876 2.479886 6.656990 3.782872 5.522794 6.836232 7.301946 0.000000 5.330747 5.737138 7.171081 6.605505 4.308614 7.774627 6.557630 3.789031 7.532872 6.446726 2.489512 3.776247 1.432451 7.788783 2.503982 7.543536 8.650629 8.734874 2.835939 0.000000 5.354097 4.462712 1.477945 4.151274 4.478916 3.798114 5.536635 4.912426 2.469589 6.014396 5.561775 4.752986 5.748284 6.511888 5.356804 7.286653 8.061479 7.688740 6.448013 6.748932 0.000000 6.835244 4.940067 1.476092 3.909913 5.452579 3.171993 5.971639 6.355980 2.470650 6.877554 7.243956 5.553290 7.282041 6.478635 6.476802 8.059488 8.449648 7.706404 8.359519 8.410762 2.447061 0.000000 4.555333 6.237024 7.922636 7.436599 4.950988 8.366889 6.655492 3.793184 7.959274 6.027373 2.464583 5.122923 2.844095 7.973076 4.275596 6.857299 8.157812 8.629362 1.396863 2.445585 7.327352 9.325274 0.000000 5.485682 6.558034 8.040923 7.587291 5.158652 8.654287 7.196831 4.297879 8.298598 6.816425 2.863886 4.922499 2.462215 8.481029 3.778775 7.773730 8.990696 9.283123 2.456919 1.396620 7.465653 9.352180 1.430858 0.000000 5.361440 5.826581 8.828283 6.699992 6.617570 6.788298 4.398990 6.505350 7.504956 3.849838 7.614055 7.838062 8.717986 3.865946 8.782286 2.554643 1.518758 2.562912 7.937390 9.907871 9.475917 9.848744 9.209250 10.132393 0.000000 5.175058 2.154153 3.960442 1.110014 3.167115 2.201906 2.842278 4.484792 3.511460 4.241947 5.642521 3.382912 5.755280 2.821998 4.758171 5.252360 5.259764 4.192498 6.965339 7.132854 5.173673 4.593139 8.102146 8.181760 6.686820 0.000000 4.823921 2.101528 2.546586 1.102051 2.560578 2.132499 3.405662 3.861981 2.655374 4.544370 4.847397 2.547563 4.818135 4.020889 3.809929 5.823216 6.218178 5.424059 6.197416 6.141329 3.589951 3.401989 7.236706 7.218266 7.722894 1.792200 0.000000 4.734410 2.743973 3.456770 2.198942 4.094328 1.105970 2.775563 4.939424 2.173978 3.791846 6.325550 4.977030 6.915206 2.740545 6.305043 4.582206 4.577179 3.733512 7.371957 8.331926 4.607324 4.099290 8.680460 9.113372 5.889030 2.629612 3.065236 0.000000 5.955701 3.442640 2.784754 2.165326 4.574496 1.107875 4.043643 5.691994 2.195950 5.240367 6.927668 4.988204 7.183659 4.029829 6.297980 6.197335 6.200153 5.197502 8.137246 8.547568 4.227443 2.895060 9.325749 9.514376 7.540179 2.426590 2.521189 1.776700 0.000000 3.625297 2.711922 2.107425 2.753229 3.329779 2.162028 3.337835 3.764581 1.105952 3.787714 4.935264 4.265420 5.588327 4.247129 5.275480 4.940399 5.608112 5.281446 5.833233 6.878613 2.528869 3.388100 7.050256 7.514906 6.990414 3.814106 2.933711 2.513798 3.091074 0.000000 5.287140 4.049000 2.164311 3.516053 4.926526 2.188617 4.528777 5.526692 1.119334 5.151539 6.707700 5.697395 7.266052 5.003507 6.791050 6.096651 6.466205 5.945518 7.615630 8.546552 2.944392 2.666971 8.815129 9.239555 7.732687 4.362968 3.714371 2.453883 2.570332 1.789282 0.000000 4.989360 2.714066 4.305343 2.649877 2.192280 4.096818 3.963461 3.433528 4.573360 4.898733 3.945194 1.093451 3.446664 4.704956 2.153165 6.173975 6.691235 6.034906 5.380403 4.654650 4.910012 5.220969 6.187328 5.889613 8.170641 2.814357 2.095782 4.830894 4.527927 4.513599 5.681842 0.000000 4.986000 2.740362 5.417219 2.651954 4.012631 3.056781 2.182210 4.942164 4.425268 3.427636 6.260252 4.747168 6.755832 1.094071 6.073810 3.907418 3.448377 2.168315 7.357139 8.160251 6.549982 6.137231 8.629194 8.992690 4.730189 2.166681 3.704825 2.585712 3.476110 4.482141 4.988148 4.508883 0.000000 5.763724 4.645120 5.858330 4.982893 3.455661 6.323509 5.787277 3.922236 6.404433 6.280544 3.472755 2.157476 2.184545 6.767713 1.096243 7.536723 8.328804 7.965168 4.660577 2.732088 5.894218 6.840797 4.912974 4.123037 9.741248 5.278699 4.314926 7.067668 6.834893 6.115343 7.510661 2.476684 6.779880 0.000000 2.930849 4.632898 7.556797 5.903230 4.972406 6.151677 3.450764 4.378822 6.406417 2.163622 5.323364 6.314217 6.619735 3.909833 7.010901 1.096366 2.184614 3.426522 5.399720 7.706372 7.830438 8.832550 6.675191 7.738781 2.765357 6.279466 6.704460 5.522885 7.159316 5.571959 6.788694 6.958833 5.003653 8.066636 0.000000 5.727712 4.658706 7.492541 4.995042 5.799060 5.092846 3.446438 6.289870 6.250957 3.894854 7.581136 6.771741 8.360024 2.167763 7.969237 3.424176 2.175022 1.096467 8.368397 9.703734 8.495119 8.254135 9.680819 10.296843 2.772533 4.643379 6.080721 4.231113 5.560259 6.109874 6.548052 6.741688 2.478663 8.776920 4.341159 0.000000 2.691404 5.120894 7.134289 6.485561 4.163718 7.189951 5.195455 2.761555 6.801039 4.273509 2.187799 4.932531 3.471756 6.506865 4.663783 4.960780 6.338762 6.982737 1.095260 3.931106 6.674145 8.606859 2.164608 3.450323 7.327630 7.210229 6.564268 7.276901 8.248106 5.774462 7.528941 6.010145 7.325606 5.617970 4.666287 8.063497 0.000000 6.309362 6.342903 7.554223 7.036669 4.936954 8.266537 7.273644 4.660164 8.071620 7.314976 3.476997 4.113062 2.181724 8.437321 2.726357 8.446902 9.482098 9.454008 3.932655 1.096741 7.166006 8.677672 3.445543 2.168668 10.768809 7.482698 6.455520 8.913758 8.938976 7.530020 9.115434 4.804841 8.694604 2.494645 8.679115 10.376401 5.027812 0.000000 4.424112 3.979552 2.121222 4.038435 3.771612 3.939820 5.016295 3.975738 2.692532 5.308082 4.556013 4.176856 4.864901 6.156115 4.675337 6.601473 7.514575 7.289391 5.369590 5.865439 1.103972 3.398454 6.266134 6.489459 8.924858 5.118234 3.554837 4.645707 4.606193 2.292226 3.332808 4.564339 6.349285 5.337904 7.060170 8.186304 5.581381 6.390250 0.000000 5.799670 5.243340 2.180677 4.965173 5.369875 4.325612 6.148874 5.660572 2.829695 6.504116 6.331769 5.792993 6.658464 7.082934 6.390848 7.675774 8.449740 8.153509 7.065020 7.618460 1.119660 2.794573 7.952414 8.208359 9.788875 5.996073 4.546208 4.981936 4.721976 2.879444 2.882254 5.987022 7.173778 6.966556 8.148026 8.944132 7.162717 8.090483 1.801065 0.000000 6.147635 5.147909 2.121644 4.748340 4.974658 4.583477 6.351127 5.449836 3.417225 6.881149 5.888196 4.943981 5.821404 7.333456 5.355037 8.203020 8.993343 8.575735 6.795308 6.670683 1.105357 2.673062 7.509324 7.455180 10.438176 5.689902 3.976526 5.500328 4.868616 3.564670 3.922881 5.027953 7.294937 5.705980 8.750022 9.372472 7.164926 6.937081 1.787556 1.797920 0.000000 7.299705 5.687663 2.173731 4.742762 6.273370 3.729141 6.573985 7.053828 2.823944 7.374685 7.973093 6.522217 8.131945 7.045216 7.435994 8.472674 8.849366 8.167127 8.987216 9.247995 2.787183 1.120462 9.976169 10.098938 10.177897 5.452397 4.382708 4.465449 3.449958 3.714559 2.562230 6.266168 6.759558 7.853989 9.194245 8.689826 9.137380 9.570480 3.807172 2.670340 3.112430 0.000000 7.137024 4.872885 2.129965 3.615865 5.576284 2.841928 5.829914 6.639604 2.706452 6.898549 7.626257 5.644414 7.640645 6.110411 6.702934 8.017611 8.231877 7.335743 8.827878 8.838685 3.405658 1.103954 9.846444 9.855594 9.609752 4.067364 3.237114 3.747915 2.213597 3.757793 2.909079 5.141172 5.607336 7.035028 8.883558 7.762549 9.076131 9.077790 4.231737 3.818600 3.667679 1.797853 0.000000 7.460680 5.563041 2.120770 4.541619 5.858505 4.085612 6.730150 6.767759 3.418113 7.639706 7.482893 5.710758 7.326218 7.304563 6.465327 8.889798 9.339457 8.591639 8.613411 8.332880 2.673618 1.104987 9.450912 9.326525 10.774390 5.174012 3.810207 5.087073 3.783562 4.211723 3.721246 5.329742 6.931043 6.670627 9.648254 9.157141 8.975840 8.475486 3.663266 3.117531 2.421412 1.800482 1.783975 0.000000 5.136936 7.150839 8.805941 8.400212 5.927239 9.257604 7.449774 4.682219 8.789131 6.669469 3.455831 6.193736 3.939767 8.757968 5.371272 7.354167 8.691476 9.300648 2.161789 3.433391 8.129766 10.222241 1.095726 2.189567 9.623638 9.086122 8.245735 9.508044 10.248709 7.827645 9.580534 7.265892 9.484782 5.991365 7.017515 10.358753 2.490825 4.345976 7.050348 8.660267 8.336467 10.811055 10.782781 10.368356 0.000000 6.541775 7.637139 8.987975 8.631323 6.228977 9.707881 8.286312 5.393207 9.320705 7.892234 3.959181 5.899133 3.456905 9.559223 4.668934 8.812248 10.032616 10.348096 3.443097 2.168005 8.343004 10.260618 2.192252 1.095374 11.136329 9.208637 8.214216 10.192660 10.545819 8.550303 10.255517 6.814982 10.059790 4.830177 8.729440 11.354939 4.347008 2.506294 7.392190 9.065161 8.245183 11.004659 10.793112 10.163378 2.515883 0.000000 6.274544 6.322437 9.243709 7.005498 7.245561 7.028870 4.913473 7.303900 7.897769 4.634931 8.466103 8.396195 9.489383 4.080653 9.423018 3.471585 2.178073 2.670505 8.893228 10.719192 10.023243 10.145023 10.173135 11.031284 1.103643 6.849249 8.073031 6.077080 7.650209 7.518672 8.073653 8.602493 4.749629 10.333964 3.834140 2.419582 8.338492 11.529686 9.563848 10.339425 10.983592 10.463505 9.795946 11.093799 10.634244 12.045355 0.000000 5.606317 6.301498 9.532673 7.298920 6.907522 7.568378 4.906614 6.675032 8.277115 4.230335 7.633861 8.069719 8.728169 4.493255 8.890118 2.904539 2.180633 3.273893 7.844685 9.823151 10.118221 10.623397 9.031267 9.965574 1.106706 7.258842 8.275182 6.745515 8.356052 7.694064 8.594957 8.465470 5.373418 9.832480 2.873015 3.506704 7.230245 10.687420 9.484891 10.487377 11.041057 11.014699 10.408759 11.501183 9.382257 10.920543 1.783591 0.000000 5.486223 6.319669 9.033106 7.209244 7.105757 7.117969 4.914742 6.868586 7.657293 4.191542 7.971963 8.414624 9.178167 4.536497 9.338771 2.858342 2.182894 3.319688 8.170453 10.349368 9.582475 10.058949 9.450789 10.477765 1.106200 7.325764 8.217291 6.173014 7.903073 7.090131 7.759661 8.810977 5.439642 10.344402 2.783499 3.578764 7.447127 11.266106 9.028101 9.775855 10.593127 10.280059 9.894904 11.021609 9.783049 11.475901 1.784644 1.779674 0.000000 0.2220610 0.1728007 0.1137203 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= 294 294 294 294 294 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 17645 LenP2D= 53894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.74D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 294 294 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1358.43653891977 -1358.54643567325 -0.109896753472 -1358.77979879341 -0.233363120168 -1357.95218885505 0.827609938362 -1358.78406405351 -0.831875198459 -1358.88443421124 -0.100370157730 -1358.88465326956 -0.000219058318 -1358.88481103791 -0.000157768350 -1358.88481958585 -0.000008547946 -1358.88482123160 -0.000001645741 -1358.88503508521 -0.000213853614 -1358.88504969961 -0.000014614400 -1358.88504876519 0.000000934422 -1358.88504983352 -0.000001068333 -1358.88504984670 -0.000000013182 -1358.88504984778 -0.000000001073 -1358.88504984792 -0.000000000147 -1358.88504984799 -0.000000000064 -1358.88504984799 -0.000000000007 -1358.88504985 19 1.353774316343e+03 -7.811107531770e+03 2.781708178797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. -4.35710463e-01 -7.83128829e-01 -7.44879484e-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 16 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 0.003463553 0.022234913 -0.045871731 -0.001790042 -0.005576516 -0.016475588 0.005885384 -0.002159069 -0.018212718 -0.000775386 -0.001780139 0.017728146 -0.001313906 -0.014808549 0.019151404 -0.004483527 0.000340424 -0.005146480 0.001809813 -0.009124540 0.012933472 0.016983875 -0.003392581 0.010661207 0.003499866 0.003238021 0.007471852 -0.009416230 -0.003068387 0.011507494 -0.005125695 0.004761696 -0.003248007 -0.017354871 0.000383680 0.002165185 0.011451159 -0.009708166 0.009499104 0.003259589 -0.003800479 0.002103996 0.018252139 0.002854297 -0.002556989 -0.005180879 0.002317337 0.001676444 -0.005884448 0.002464395 -0.000273345 -0.006087604 -0.000152894 0.001324442 -0.014919744 -0.001205431 -0.001724860 -0.005818199 -0.011254551 0.008623350 -0.002464173 0.004027380 0.014469702 -0.001172759 0.006468545 0.015746707 0.014733647 0.005190175 -0.003043966 0.008683175 0.011198180 -0.008629440 -0.007859997 0.008271262 -0.001839219 0.005507368 -0.000745553 -0.003709336 -0.009761664 0.002996688 -0.007614897 -0.000554276 0.000683676 0.001804884 0.000711552 -0.000686052 0.000132877 -0.002040766 -0.005407773 0.001984558 0.000300131 -0.003854781 -0.003054792 0.002326764 0.001709233 0.001507751 -0.000094462 -0.000813454 0.002295120 0.002391425 -0.002298922 0.001791577 0.001362931 0.002127204 -0.002369169 -0.004225982 0.000412279 0.001644415 -0.002014338 0.000959514 -0.000860826 0.003285453 -0.002897551 0.002685329 -0.000366624 0.000133898 -0.000992310 -0.000667883 -0.002471512 -0.010464498 0.001153045 -0.003053283 0.000985065 0.002044212 -0.000314932 -0.010662894 -0.001989772 -0.000738415 -0.000252412 0.001429923 -0.001710302 0.000985550 0.000372409 0.003621910 -0.002553189 0.005307149 0.000497579 0.000089083 -0.002793073 -0.002036214 0.002636740 0.000763240 0.004782030 0.000491046 -0.000821504 0.001385733 -0.004539837 0.045871731 0.007726986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1358.90628351656 -1358.90631034411 -0.000026827552 -1358.90631000399 0.000000340126 -1358.90631054831 -0.000000544325 -1358.90631055639 -0.000000008079 -1358.90631056522 -0.000000008829 -1358.90631056565 -0.000000000430 -1358.90631056566 -0.000000000006 -1358.90631056565 0.000000000005 -1358.90631057 9 1.352769334266e+03 -7.735300311205e+03 2.744460096773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.091562 -14.028724 -13.985167 -9.950596 -9.948268 -9.933219 -9.931219 -9.927316 -9.917804 -9.912153 -9.911882 -9.911450 -9.907768 -9.906816 -9.904776 -9.904687 -9.904199 -9.903235 -9.902305 -9.902270 -9.902237 -9.900931 -9.899167 -9.894286 -9.890691 -7.692914 -5.715895 -5.711421 -5.702017 -0.879709 -0.829439 -0.793183 -0.780464 -0.747779 -0.729744 -0.704091 -0.697706 -0.687447 -0.664139 -0.656875 -0.632323 -0.630803 -0.629252 -0.600928 -0.569247 -0.565080 -0.548634 -0.542241 -0.528825 -0.506545 -0.502315 -0.482505 -0.461574 -0.449531 -0.444616 -0.428960 -0.421091 -0.413965 -0.405451 -0.403762 -0.399747 -0.389110 -0.387275 -0.385633 -0.373869 -0.371261 -0.369685 -0.362201 -0.357424 -0.352782 -0.348563 -0.338992 -0.336651 -0.334651 -0.327468 -0.320006 -0.317565 -0.315871 -0.309091 -0.304035 -0.299070 -0.296680 -0.293265 -0.286309 -0.279647 -0.259953 -0.251883 -0.237742 -0.219214 -0.203132 -0.192234 -0.157548 -0.155296 -0.066241 -0.039843 -0.036954 -0.025582 -0.005915 0.018595 0.033076 0.052244 0.076761 0.087340 0.090566 0.096053 0.099611 0.102907 0.108669 0.110789 0.115759 0.119119 0.121254 0.128124 0.129627 0.135968 0.137203 0.140902 0.144340 0.148758 0.154302 0.158195 0.162887 0.165340 0.168306 0.175670 0.179730 0.181814 0.183325 0.187488 0.195090 0.198644 0.204318 0.205920 0.212611 0.217720 0.223844 0.224836 0.231578 0.236341 0.242796 0.246971 0.247875 0.252046 0.260770 0.267503 0.270320 0.273604 0.280511 0.285322 0.292809 0.297347 0.301961 0.312362 0.315881 0.319207 0.326758 0.330259 0.332513 0.336428 0.344006 0.348694 0.352372 0.355663 0.357693 0.363127 0.364855 0.368595 0.372377 0.372852 0.380400 0.382429 0.383721 0.388858 0.389890 0.394075 0.399334 0.402635 0.406222 0.410075 0.412691 0.419283 0.425214 0.428443 0.432903 0.436151 0.438310 0.447394 0.452074 0.460220 0.467178 0.472658 0.483818 0.496390 0.499470 0.502322 0.510912 0.520002 0.528191 0.539546 0.548317 0.567915 0.575834 0.581875 0.586600 0.598731 0.616261 0.621482 0.623572 0.625460 0.646280 0.657510 0.660460 0.664297 0.681281 0.692065 0.701315 0.722936 0.723891 0.759585 0.764558 0.781090 0.786008 0.807781 0.823525 0.824136 0.825637 0.853772 0.881945 0.887908 0.892177 0.921658 0.925226 0.935379 0.939117 0.949847 0.955154 0.961463 0.977286 0.986021 0.991039 1.006544 1.013233 1.019471 1.024178 1.034415 1.040085 1.043310 1.061604 1.072612 1.098763 1.100722 1.115681 1.128626 1.132744 1.145374 1.156996 1.163876 1.180827 1.188821 1.199664 1.223894 1.231581 1.242470 1.249730 1.268295 1.280814 1.300064 1.317331 1.320063 1.343492 1.363898 1.406721 1.449638 1.468744 1.470597 1.504795 1.603803 5.146924 5.200117 5.287014 7.543451 22.268925 22.338618 22.482752 22.505039 22.545741 22.560324 22.578596 22.583064 22.593253 22.601917 22.615763 22.633250 22.643735 22.671900 22.679159 22.692552 22.696124 22.719495 22.763779 22.774076 22.798440 22.815974 31.524468 31.586806 191.815112 121.095916 22.046436 22.050422 15.955538 15.955357 15.953608 15.953027 15.958044 15.953441 15.953433 15.956422 15.958618 15.957791 15.953978 15.954048 15.954305 15.953943 15.957884 15.954788 15.955167 15.954975 15.955970 15.954294 15.956959 15.956131 18.392453 17.452718 17.459633 17.472734 1.787091 1.746074 1.512547 1.567430 1.605676 1.649056 1.549128 1.581210 1.623478 1.636007 1.697902 1.565763 1.512657 1.628662 1.643488 1.470876 1.571891 1.534107 1.470601 1.471850 1.478039 1.530734 1.413708 1.211138 1.432908 1.165146 1.103098 1.143967 1.212844 1.356315 1.349771 1.259095 1.294630 1.210637 1.356590 1.169495 0.971715 1.332535 1.370930 1.078790 1.318615 1.314150 1.126655 1.111925 1.152860 1.201407 1.251799 1.411359 1.362661 1.321746 1.484084 1.299071 1.276925 1.330553 1.347426 1.483931 1.348674 1.358277 1.247596 1.214103 1.414959 1.404506 1.651616 1.694154 1.437016 1.479593 1.437809 1.581778 1.553156 1.931785 2.448694 1.665971 1.145055 1.330705 1.421751 1.330556 1.178641 1.264277 1.229178 1.290469 1.206471 1.321273 1.202089 1.222341 1.318259 1.211732 1.621899 1.259521 1.285762 1.339565 1.268983 1.052744 1.161213 1.501037 1.288031 1.229105 1.239123 1.183493 1.036613 1.257862 1.441216 1.401372 1.270305 1.207348 1.308937 1.377724 1.495879 1.365751 1.345618 1.482810 1.213091 1.271094 1.447094 1.454061 1.578959 1.454804 1.277596 1.485736 1.267567 1.332150 1.647080 1.463467 1.392441 1.358567 1.525401 1.575305 1.588854 1.667370 1.472890 1.713443 1.679016 1.765305 1.921847 1.668768 1.581092 1.737749 1.731387 1.734006 1.975615 1.912039 2.020179 1.802699 1.830517 1.720894 2.271836 1.717136 2.055049 1.818490 2.002987 1.736043 2.147817 1.969055 2.006374 2.033872 2.255850 2.042183 2.207402 2.036065 1.944939 1.864390 2.060127 1.936250 2.318002 2.145629 1.949180 2.066759 1.836424 2.268581 2.520213 1.841549 1.945985 1.932689 2.294469 1.939146 2.153971 2.218590 2.228759 2.380235 3.053098 2.645014 2.455514 3.178790 2.448346 2.377909 2.502838 2.408053 2.280939 2.236317 2.626299 2.238894 2.390314 2.289037 2.040772 2.385968 2.321804 2.367058 2.441409 2.570985 2.893085 2.668501 2.699112 2.818812 2.965255 2.856617 2.811587 2.912464 2.910551 2.904065 2.898939 2.876439 2.888541 2.947090 3.016105 2.924147 2.909258 2.874915 2.773810 2.917065 2.700072 2.598391 2.716487 2.719843 2.657050 2.830493 2.642161 2.937245 2.578786 2.884711 2.873113 2.815582 2.807233 2.877541 2.743642 2.789002 2.760802 2.657994 2.637201 2.920190 2.779611 2.847869 3.166274 2.923687 3.056440 2.892589 3.344747 2.907365 3.466164 4.276076 13.858166 13.853784 13.870062 29.834108 57.410282 57.409386 57.406836 57.398191 57.403283 57.408465 57.400816 57.406190 57.404015 57.398978 57.405289 57.403858 57.397769 57.386545 57.386215 57.401751 57.402288 57.399237 57.397234 57.389351 57.384370 57.386831 80.072624 80.070240 495.380179 1.352769334266D+03 PT10483S Thu Jan 4 23:59:04 2018 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 S 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 0.254485 -0.274462 -0.108682 -0.418180 0.573797 -0.396595 0.543083 -0.656532 -0.361765 -0.367026 0.381934 -0.363654 0.411515 -0.354010 -0.523574 -0.446914 0.498052 -0.477876 -0.393187 -0.438114 -0.637389 -0.625625 -0.249700 -0.257090 -0.826906 0.208541 0.247708 0.230277 0.201210 0.239430 0.201110 0.237926 0.234470 0.243816 0.254847 0.237953 0.252962 0.245599 0.261976 0.200768 0.216103 0.200374 0.223825 0.226983 0.229654 0.231004 0.225891 0.233099 0.228889 0.00000 -9.93322 -9.93122 -9.92732 -9.91780 -9.91215 -9.91188 -9.91145 -9.90777 -9.90682 -9.90478 -9.90469 -9.90420 -9.90324 -9.90231 -9.90227 -9.90224 -9.90093 -9.89917 -9.89429 -9.89069 -7.69291 -5.71590 -5.71142 -5.70202 -0.87971 -0.82944 -0.79318 -0.78046 -0.74778 -0.72974 -0.70409 -0.69771 -0.68745 -0.66414 -0.65688 -0.63232 -0.63080 -0.62925 -0.60093 -0.56925 -0.56508 -0.54863 -0.54224 -0.52883 -0.50654 -0.50232 -0.48250 -0.46157 -0.44953 -0.44462 -0.42896 -0.42109 -0.41396 -0.40545 -0.40376 -0.39975 -0.38911 -0.38728 -0.38563 -0.37387 -0.37126 -0.36969 -0.36220 -0.35742 -0.35278 -0.34856 -0.33899 -0.33665 -0.33465 -0.32747 -0.32001 -0.31756 -0.31587 -0.30909 -0.30404 -0.29907 -0.29668 -0.29327 -0.28631 -0.27965 -0.25995 -0.25188 -0.23774 -0.21921 -0.20313 -0.19223 -0.15755 -0.15530 -0.06624 -0.03984 -0.03695 -0.02558 -0.00592 0.01859 0.03308 0.05224 0.07676 0.08734 0.09057 0.09605 0.09961 0.10291 0.10867 0.11079 0.11576 0.11912 0.12125 0.12812 0.12963 0.13597 0.13720 0.14090 0.14434 0.14876 0.15430 0.15820 0.16289 0.16534 0.16831 0.17567 0.17973 0.18181 0.18333 0.18749 0.19509 0.19864 0.20432 0.20592 0.21261 0.21772 0.22384 0.22484 0.23158 0.23634 0.24280 0.24697 0.24788 0.25205 0.26077 0.26750 0.27032 0.27360 0.28051 0.28532 0.29281 0.29735 0.30196 0.31236 0.31588 0.31921 0.32676 0.33026 0.33251 0.33643 0.34401 0.34869 0.35237 0.35566 0.35769 0.36313 0.36486 0.36859 0.37238 0.37285 0.38040 0.38243 0.38372 0.38886 0.38989 0.39407 0.39933 0.40264 0.40622 0.41007 0.41269 0.41928 0.42521 0.42844 0.43290 0.43615 0.43831 0.44739 0.45207 0.46022 0.46718 0.47266 0.48382 0.49639 0.49947 0.50232 0.51091 0.52000 0.52819 0.53955 0.54832 0.56791 0.57583 0.58188 0.58660 0.59873 0.61626 0.62148 0.62357 0.62546 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0.75013 0.55909 0.90866 0.86560 0.83782 0.21697 0.13614 0.19143 1.17436 0.81401 0.75125 0.55115 0.92443 0.83506 0.85820 0.13363 0.16822 0.20583 1.17438 0.81400 0.75276 0.55167 0.90566 0.84288 0.86431 0.10267 0.20296 0.21869 1.17431 0.81433 0.73496 0.68298 0.85605 0.94994 0.86493 0.14027 0.23664 0.15650 1.17430 0.81434 0.73412 0.68546 0.93571 0.80599 0.93193 0.22252 0.10056 0.21304 1.17441 0.81413 0.75430 0.53290 0.90896 0.84332 0.85133 0.00671 0.20102 0.15702 1.17440 0.81416 0.75295 0.53166 0.92404 0.83765 0.84648 0.15130 0.13016 0.09007 1.17419 0.81432 0.72306 0.73098 0.89882 0.90400 0.92797 0.20120 0.19925 0.23819 0.51655 0.27899 0.50927 0.23757 0.51267 0.24881 0.51392 0.28344 0.51291 0.25270 0.51224 0.29924 0.51674 0.24179 0.51726 0.23964 0.51563 0.24791 0.51414 0.23632 0.51660 0.25275 0.51390 0.23340 0.51642 0.24274 0.51283 0.24581 0.50928 0.30275 0.51331 0.26956 0.50835 0.30200 0.51549 0.26302 0.51334 0.26302 0.51623 0.25797 0.51621 0.25695 0.51142 0.26547 0.50788 0.25997 0.50842 0.26309 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 S 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 0.210563 -0.289096 -0.103078 -0.400464 0.530937 -0.425653 0.487948 -0.634844 -0.347742 -0.350564 0.420159 -0.356060 0.424373 -0.320603 -0.489244 -0.416467 0.464018 -0.454284 -0.416141 -0.429984 -0.610906 -0.617965 -0.244108 -0.252886 -0.811985 0.204462 0.253168 0.238523 0.202636 0.234390 0.188527 0.241474 0.243100 0.236460 0.249538 0.230651 0.252704 0.240839 0.241355 0.187972 0.217127 0.189647 0.221488 0.223636 0.225793 0.226841 0.223107 0.232149 0.228490 0.00000 -5.09919518e-01 -7.13632890e-01 3.36770754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2961 -1.8139 0.8560 2.3880 -140.0150 -144.5925 -153.2795 -0.3254 -0.2945 -6.7283 5.9474 1.3698 -7.3172 -0.3254 -0.2945 -6.7283 34.4220 -8.0760 52.6453 -8.1967 43.4161 40.4051 12.1100 -5.3890 -10.2930 -3.9507 -6540.7148 -5217.1476 -1240.8095 -86.4957 -7.6163 -152.5660 -92.7942 -2.7523 -85.1499 -1939.1041 -1348.3422 -1079.5424 -95.6320 -43.9768 -34.8610 0 -1358.9063106 4.099E-9 1.033E-5 4.4217119,1.0184374,-5.4401492,-0.2418931,-0.2189451,-5.0023083 C01 [X(C22H24N2S1)] -0.5099195 -0.7136329 0.3367708 @ -0.000001703 -0.000000340 -0.000016727 0.000014349 0.000003961 0.000024193 -0.000001019 0.000005083 0.000014177 0.000005904 -0.000018015 -0.000009978 -0.000023762 0.000005059 -0.000039347 0.000021388 -0.000003782 -0.000021884 0.000007888 -0.000010847 -0.000016794 0.000011916 -0.000005268 0.000017013 0.000002380 0.000007730 0.000011860 0.000005384 0.000006417 -0.000003045 0.000003484 0.000006709 0.000002084 0.000026926 -0.000005218 0.000034540 0.000002319 -0.000001248 0.000003038 -0.000029418 -0.000004444 0.000004772 -0.000021798 -0.000009008 0.000007017 0.000009098 0.000017824 -0.000002767 -0.000005038 -0.000003003 0.000001603 -0.000002521 -0.000006941 -0.000022190 -0.000006929 -0.000006241 0.000002954 -0.000007009 -0.000009858 0.000016403 -0.000004124 0.000004187 -0.000009051 -0.000010627 -0.000007311 -0.000000786 0.000008873 0.000001753 0.000001314 0.000005770 0.000004280 0.000002269 0.000008256 0.000002026 -0.000002048 -0.000004994 -0.000000138 0.000003129 -0.000012765 0.000018504 0.000004979 0.000003281 -0.000000222 -0.000006931 -0.000004370 0.000007656 0.000007686 0.000018363 -0.000008571 0.000002085 -0.000010083 -0.000012980 -0.000006553 -0.000002185 0.000002471 -0.000002457 -0.000008308 0.000009287 -0.000008446 0.000001269 0.000004326 0.000007289 0.000004218 -0.000000952 -0.000004483 -0.000005297 0.000008786 -0.000009200 -0.000001832 -0.000005187 -0.000000521 0.000000213 -0.000001488 0.000010911 0.000002341 0.000003708 0.000007170 -0.000000830 -0.000004237 0.000004675 0.000000103 -0.000000058 0.000010397 -0.000002754 -0.000000808 0.000002136 -0.000000635 -0.000002904 0.000008694 -0.000000597 0.000003285 0.000007887 0.000005452 -0.000001266 0.000004200 0.000004761 -0.000000989 0.000007854 -0.000000205 0.000007412 -0.000003567 0.000005822 0.000006994 -0.000025124 -0.000010956 -0.000006133 -0.000020431 324.3137999999998 AuxInfo=1/0/N:25,21,22,24,23,6,20,19,18,15,14,12,9,4,16,17,13,11,7,5,10,8,3,2,1/E:(2,3)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49SNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s1s5;s3s6;s1s7;s8;s5;s11;s7;s12s13;s10;s16;s14s17;s11;s13;s3;s3;s19;s20s23;s17;s4;s4;s6;s6;s9;s9;s12;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000229971 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H24N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.3137999999998 0 1 AuxInfo=1/0/N:25,21,22,24,23,6,20,19,18,15,14,12,9,4,16,17,13,11,7,5,10,8,3,2,1/E:(2,3)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49SNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s1s5;s3s6;s1s7;s8;s5;s11;s7;s12s13;s10;s16;s14s17;s11;s13;s3;s3;s19;s20s23;s17;s4;s4;s6;s6;s9;s9;s12;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29485.inp" -scrdir="/scratch/" chk=000229971-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 000229971 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 32 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 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000074 0.085148 0.024668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.159108e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2279.1644879561 306 708 306 93 93 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.3137999999998 AuxInfo=1/0/N:25,21,22,24,23,6,20,19,18,15,14,12,9,4,16,17,13,11,7,5,10,8,3,2,1/E:(2,3)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49SNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s1s5;s3s6;s1s7;s8;s5;s11;s7;s12s13;s10;s16;s14s17;s11;s13;s3;s3;s19;s20s23;s17;s4;s4;s6;s6;s9;s9;s12;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041648 0.000000 5.398989 3.743020 0.000000 4.420167 1.483145 3.032608 0.000000 2.797151 1.428598 4.137090 2.523459 0.000000 4.854862 2.512634 2.518106 1.546624 3.690101 0.000000 2.806480 1.428251 4.820514 2.508640 2.467086 3.097570 0.000000 1.843875 2.469758 4.927064 3.780224 1.407912 4.696591 2.976561 0.000000 4.643267 3.089403 1.484307 2.552810 3.884172 1.545623 3.815102 4.599534 0.000000 1.838414 2.470903 5.596297 3.779079 2.960197 4.206400 1.421096 2.760668 4.552229 0.000000 2.845477 3.794539 5.831618 4.982803 2.486614 5.984178 4.365453 1.435070 5.764007 4.043629 0.000000 4.137303 2.489441 4.412328 2.966473 1.438415 4.340072 3.684299 2.444581 4.585042 4.338855 2.852432 0.000000 4.187035 4.304775 5.995789 5.206239 2.876328 6.385303 5.159308 2.481345 6.231865 5.155545 1.451614 2.460299 0.000000 4.116707 2.493743 5.561413 2.958603 3.693566 3.342716 1.419342 4.350711 4.451780 2.427869 5.698156 4.688749 6.394973 0.000000 4.667791 3.765084 5.333222 4.338080 2.463989 5.649543 4.851201 2.826006 5.692014 5.240912 2.481038 1.391753 1.431744 5.935359 0.000000 2.817396 3.766458 6.842046 4.952492 4.319117 5.228725 2.467778 4.018800 5.665216 1.405702 5.155729 5.650195 6.333959 2.813643 6.508310 0.000000 4.147372 4.308026 7.392553 5.212516 5.140273 5.391778 2.880267 5.141369 6.123477 2.458240 6.342378 6.368915 7.392179 2.467968 7.368702 1.420315 0.000000 4.632302 3.781502 6.799598 4.355528 4.858545 4.545580 2.462263 5.246148 5.564770 2.798509 6.544952 5.936104 7.392715 1.412392 7.095261 2.425827 1.415439 0.000000 3.163706 4.993641 6.914158 6.271006 3.812930 7.136477 5.321481 2.524234 6.778745 4.650852 1.436090 4.287876 2.479886 6.656990 3.782872 5.522794 6.836232 7.301946 0.000000 5.330748 5.737139 7.171082 6.605506 4.308614 7.774627 6.557631 3.789032 7.532872 6.446727 2.489512 3.776248 1.432452 7.788784 2.503982 7.543537 8.650629 8.734875 2.835939 0.000000 5.354097 4.462712 1.477945 4.151274 4.478915 3.798114 5.536635 4.912426 2.469589 6.014396 5.561774 4.752986 5.748284 6.511888 5.356803 7.286653 8.061479 7.688740 6.448012 6.748931 0.000000 6.835244 4.940067 1.476092 3.909912 5.452579 3.171993 5.971639 6.355980 2.470649 6.877554 7.243955 5.553290 7.282041 6.478635 6.476802 8.059488 8.449648 7.706405 8.359519 8.410762 2.447061 0.000000 4.555333 6.237024 7.922637 7.436600 4.950988 8.366889 6.655493 3.793185 7.959274 6.027374 2.464584 5.122923 2.844095 7.973077 4.275596 6.857300 8.157812 8.629363 1.396864 2.445585 7.327352 9.325274 0.000000 5.485682 6.558034 8.040923 7.587291 5.158652 8.654286 7.196831 4.297879 8.298598 6.816425 2.863885 4.922499 2.462215 8.481029 3.778775 7.773730 8.990696 9.283123 2.456919 1.396620 7.465653 9.352180 1.430858 0.000000 5.361439 5.826581 8.828283 6.699992 6.617570 6.788298 4.398990 6.505349 7.504957 3.849838 7.614056 7.838062 8.717986 3.865946 8.782286 2.554643 1.518758 2.562912 7.937389 9.907871 9.475917 9.848744 9.209250 10.132392 0.000000 5.175058 2.154153 3.960442 1.110014 3.167116 2.201905 2.842278 4.484792 3.511461 4.241948 5.642521 3.382912 5.755280 2.821998 4.758171 5.252361 5.259764 4.192498 6.965339 7.132855 5.173673 4.593138 8.102146 8.181760 6.686820 0.000000 4.823921 2.101528 2.546586 1.102051 2.560578 2.132499 3.405663 3.861982 2.655374 4.544370 4.847398 2.547563 4.818135 4.020890 3.809930 5.823217 6.218178 5.424060 6.197416 6.141330 3.589950 3.401988 7.236707 7.218266 7.722895 1.792200 0.000000 4.734410 2.743972 3.456770 2.198942 4.094328 1.105970 2.775563 4.939424 2.173978 3.791846 6.325550 4.977031 6.915206 2.740546 6.305043 4.582206 4.577179 3.733513 7.371957 8.331926 4.607324 4.099290 8.680460 9.113372 5.889031 2.629613 3.065236 0.000000 5.955701 3.442640 2.784754 2.165326 4.574496 1.107875 4.043643 5.691994 2.195950 5.240367 6.927668 4.988204 7.183659 4.029828 6.297980 6.197335 6.200153 5.197502 8.137246 8.547568 4.227443 2.895060 9.325749 9.514376 7.540179 2.426589 2.521189 1.776700 0.000000 3.625298 2.711923 2.107424 2.753229 3.329779 2.162028 3.337836 3.764581 1.105952 3.787715 4.935264 4.265420 5.588327 4.247130 5.275480 4.940400 5.608112 5.281446 5.833233 6.878613 2.528868 3.388100 7.050256 7.514906 6.990415 3.814106 2.933711 2.513798 3.091073 0.000000 5.287140 4.049000 2.164311 3.516053 4.926526 2.188618 4.528777 5.526692 1.119334 5.151540 6.707701 5.697396 7.266053 5.003507 6.791051 6.096651 6.466204 5.945518 7.615630 8.546552 2.944393 2.666971 8.815130 9.239555 7.732688 4.362968 3.714371 2.453882 2.570332 1.789281 0.000000 4.989361 2.714067 4.305343 2.649877 2.192279 4.096818 3.963461 3.433528 4.573361 4.898733 3.945194 1.093451 3.446665 4.704956 2.153166 6.173976 6.691234 6.034905 5.380403 4.654651 4.910011 5.220968 6.187328 5.889612 8.170641 2.814357 2.095782 4.830893 4.527926 4.513598 5.681842 0.000000 4.986000 2.740361 5.417219 2.651954 4.012631 3.056781 2.182210 4.942164 4.425268 3.427636 6.260252 4.747168 6.755832 1.094071 6.073810 3.907419 3.448377 2.168316 7.357138 8.160251 6.549981 6.137230 8.629195 8.992689 4.730190 2.166681 3.704825 2.585712 3.476109 4.482141 4.988148 4.508883 0.000000 5.763725 4.645121 5.858330 4.982894 3.455661 6.323509 5.787277 3.922237 6.404434 6.280545 3.472754 2.157476 2.184545 6.767713 1.096243 7.536724 8.328803 7.965168 4.660578 2.732088 5.894218 6.840797 4.912974 4.123037 9.741249 5.278699 4.314926 7.067668 6.834894 6.115344 7.510662 2.476685 6.779880 0.000000 2.930848 4.632897 7.556797 5.903229 4.972406 6.151677 3.450764 4.378821 6.406417 2.163621 5.323364 6.314216 6.619735 3.909833 7.010901 1.096365 2.184613 3.426521 5.399720 7.706372 7.830437 8.832549 6.675191 7.738781 2.765357 6.279465 6.704460 5.522885 7.159316 5.571960 6.788694 6.958832 5.003653 8.066636 0.000000 5.727712 4.658705 7.492541 4.995042 5.799060 5.092846 3.446437 6.289870 6.250957 3.894853 7.581136 6.771741 8.360024 2.167763 7.969237 3.424176 2.175022 1.096467 8.368397 9.703734 8.495118 8.254135 9.680819 10.296843 2.772533 4.643379 6.080722 4.231113 5.560259 6.109874 6.548052 6.741688 2.478664 8.776921 4.341158 0.000000 2.691404 5.120894 7.134290 6.485561 4.163717 7.189951 5.195456 2.761555 6.801039 4.273509 2.187799 4.932531 3.471756 6.506865 4.663782 4.960780 6.338761 6.982736 1.095260 3.931106 6.674145 8.606859 2.164608 3.450323 7.327630 7.210229 6.564268 7.276901 8.248106 5.774462 7.528941 6.010145 7.325606 5.617969 4.666287 8.063497 0.000000 6.309363 6.342903 7.554223 7.036668 4.936953 8.266537 7.273644 4.660164 8.071620 7.314976 3.476996 4.113062 2.181724 8.437322 2.726357 8.446902 9.482098 9.454007 3.932655 1.096741 7.166005 8.677672 3.445543 2.168668 10.768809 7.482698 6.455520 8.913758 8.938976 7.530020 9.115434 4.804841 8.694603 2.494644 8.679114 10.376401 5.027811 0.000000 4.424113 3.979553 2.121223 4.038436 3.771612 3.939820 5.016296 3.975738 2.692532 5.308083 4.556013 4.176857 4.864901 6.156116 4.675337 6.601474 7.514575 7.289392 5.369590 5.865439 1.103971 3.398455 6.266134 6.489459 8.924859 5.118235 3.554837 4.645708 4.606194 2.292226 3.332809 4.564339 6.349285 5.337904 7.060170 8.186304 5.581381 6.390250 0.000000 5.799670 5.243340 2.180677 4.965172 5.369875 4.325612 6.148875 5.660572 2.829694 6.504117 6.331768 5.792993 6.658465 7.082934 6.390848 7.675774 8.449740 8.153509 7.065020 7.618460 1.119660 2.794572 7.952414 8.208359 9.788875 5.996073 4.546207 4.981936 4.721976 2.879443 2.882254 5.987021 7.173777 6.966556 8.148025 8.944131 7.162718 8.090483 1.801065 0.000000 6.147635 5.147909 2.121644 4.748340 4.974657 4.583477 6.351128 5.449836 3.417224 6.881149 5.888196 4.943981 5.821404 7.333456 5.355037 8.203020 8.993343 8.575735 6.795308 6.670683 1.105356 2.673062 7.509324 7.455181 10.438176 5.689902 3.976525 5.500328 4.868616 3.564669 3.922880 5.027953 7.294936 5.705980 8.750022 9.372471 7.164927 6.937081 1.787556 1.797920 0.000000 7.299705 5.687663 2.173730 4.742762 6.273370 3.729141 6.573985 7.053828 2.823944 7.374686 7.973093 6.522217 8.131945 7.045216 7.435994 8.472674 8.849366 8.167127 8.987215 9.247996 2.787183 1.120462 9.976169 10.098938 10.177897 5.452397 4.382707 4.465449 3.449959 3.714558 2.562230 6.266168 6.759558 7.853990 9.194245 8.689826 9.137381 9.570480 3.807173 2.670339 3.112429 0.000000 7.137024 4.872885 2.129966 3.615865 5.576284 2.841928 5.829914 6.639605 2.706452 6.898550 7.626257 5.644415 7.640646 6.110411 6.702934 8.017612 8.231877 7.335743 8.827878 8.838686 3.405658 1.103954 9.846444 9.855594 9.609753 4.067364 3.237113 3.747915 2.213598 3.757793 2.909080 5.141172 5.607336 7.035028 8.883558 7.762550 9.076132 9.077790 4.231738 3.818599 3.667678 1.797854 0.000000 7.460681 5.563041 2.120769 4.541619 5.858505 4.085612 6.730151 6.767759 3.418113 7.639706 7.482893 5.710759 7.326219 7.304563 6.465328 8.889798 9.339457 8.591639 8.613411 8.332881 2.673618 1.104986 9.450912 9.326526 10.774390 5.174012 3.810207 5.087073 3.783562 4.211722 3.721246 5.329742 6.931043 6.670627 9.648253 9.157140 8.975841 8.475486 3.663267 3.117530 2.421412 1.800481 1.783975 0.000000 5.136936 7.150839 8.805941 8.400212 5.927239 9.257604 7.449774 4.682219 8.789131 6.669470 3.455830 6.193736 3.939767 8.757969 5.371272 7.354167 8.691476 9.300648 2.161789 3.433391 8.129766 10.222240 1.095725 2.189567 9.623637 9.086122 8.245735 9.508043 10.248708 7.827644 9.580533 7.265892 9.484782 5.991364 7.017515 10.358753 2.490825 4.345976 7.050348 8.660267 8.336467 10.811055 10.782781 10.368355 0.000000 6.541775 7.637139 8.987975 8.631323 6.228977 9.707881 8.286312 5.393207 9.320705 7.892234 3.959181 5.899132 3.456905 9.559223 4.668934 8.812248 10.032615 10.348096 3.443097 2.168004 8.343003 10.260617 2.192252 1.095374 11.136328 9.208637 8.214216 10.192660 10.545819 8.550302 10.255517 6.814981 10.059789 4.830177 8.729440 11.354939 4.347008 2.506293 7.392190 9.065161 8.245182 11.004658 10.793112 10.163378 2.515883 0.000000 6.274543 6.322436 9.243709 7.005498 7.245561 7.028869 4.913472 7.303899 7.897769 4.634930 8.466103 8.396195 9.489383 4.080653 9.423018 3.471585 2.178073 2.670505 8.893228 10.719192 10.023243 10.145023 10.173135 11.031283 1.103643 6.849249 8.073032 6.077080 7.650208 7.518672 8.073653 8.602493 4.749630 10.333963 3.834140 2.419582 8.338492 11.529685 9.563848 10.339425 10.983591 10.463504 9.795946 11.093798 10.634244 12.045354 0.000000 5.606317 6.301497 9.532674 7.298920 6.907522 7.568378 4.906613 6.675031 8.277116 4.230334 7.633861 8.069719 8.728169 4.493255 8.890118 2.904539 2.180634 3.273893 7.844684 9.823152 10.118220 10.623397 9.031267 9.965573 1.106706 7.258843 8.275182 6.745516 8.356052 7.694064 8.594957 8.465470 5.373419 9.832480 2.873015 3.506704 7.230244 10.687419 9.484891 10.487377 11.041056 11.014699 10.408760 11.501183 9.382257 10.920543 1.783591 0.000000 5.486222 6.319668 9.033106 7.209244 7.105757 7.117968 4.914741 6.868585 7.657293 4.191541 7.971963 8.414624 9.178166 4.536497 9.338771 2.858341 2.182894 3.319688 8.170452 10.349367 9.582474 10.058948 9.450789 10.477764 1.106200 7.325764 8.217291 6.173014 7.903072 7.090131 7.759660 8.810977 5.439643 10.344402 2.783498 3.578764 7.447127 11.266105 9.028100 9.775855 10.593127 10.280058 9.894904 11.021609 9.783049 11.475901 1.784644 1.779675 0.000000 C22H24N2S 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 0 324.3137999999998 AuxInfo=1/0/N:25,21,22,24,23,6,20,19,18,15,14,12,9,4,16,17,13,11,7,5,10,8,3,2,1/E:(2,3)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49SNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s1s5;s3s6;s1s7;s8;s5;s11;s7;s12s13;s10;s16;s14s17;s11;s13;s3;s3;s19;s20s23;s17;s4;s4;s6;s6;s9;s9;s12;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2220610 0.1728007 0.1137203 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= 20503 NPrTT= 102974 LenC2= 17645 LenP2D= 53894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.74D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 294 294 294 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1358.48283539917 -1358.57786891466 -0.095033515486 -1358.80385174838 -0.225982833720 -1357.93554397599 0.868307772387 -1358.79870532228 -0.863161346288 -1358.90560474696 -0.106899424683 -1358.90577170994 -0.000166962979 -1358.90596759601 -0.000195886072 -1358.90597604755 -0.000008451536 -1358.90597949434 -0.000003446793 -1358.90617119113 -0.000191696791 -1358.90618328842 -0.000012097282 -1358.90618120065 0.000002087769 -1358.90618356541 -0.000002364760 -1358.90618358023 -0.000000014824 -1358.90618358081 -0.000000000574 -1358.90618358099 -0.000000000184 -1358.90618358100 -0.000000000006 -1358.90618358100 -0.000000000001 -1358.90618358 19 1.352769834877e+03 -7.735300376737e+03 2.744459870323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 760000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 9.45D+02 1.50D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.29D+02 1.87D+00. 147 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 8.04D-01 7.72D-02. 147 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 4.36D-04 1.17D-03. 91 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 5.05D-08 1.83D-05. 9 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 4.90D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 3.74D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 691 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.715 -9.754 256.648 14.264 49.292 203.585 725.383 5.300 454.686 50.059 166.250 435.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9232.500S Fri Jan 5 00:37:57 2018 -88.09155 -14.02872 -13.98518 -9.95061 -9.94826 -9.93321 -9.93122 -9.92731 -9.91780 -9.91216 -9.91188 -9.91145 -9.90777 -9.90682 -9.90478 -9.90469 -9.90419 -9.90324 -9.90231 -9.90228 -9.90224 -9.90094 -9.89917 -9.89428 -9.89069 -7.69290 -5.71588 -5.71141 -5.70201 -0.87971 -0.82944 -0.79318 -0.78045 -0.74777 -0.72974 -0.70409 -0.69771 -0.68745 -0.66414 -0.65688 -0.63232 -0.63080 -0.62925 -0.60093 -0.56925 -0.56508 -0.54864 -0.54224 -0.52882 -0.50654 -0.50232 -0.48250 -0.46157 -0.44953 -0.44461 -0.42896 -0.42109 -0.41396 -0.40545 -0.40377 -0.39975 -0.38911 -0.38728 -0.38564 -0.37387 -0.37126 -0.36969 -0.36221 -0.35743 -0.35278 -0.34857 -0.33899 -0.33665 -0.33466 -0.32747 -0.32001 -0.31757 -0.31587 -0.30909 -0.30404 -0.29908 -0.29668 -0.29327 -0.28631 -0.27965 -0.25995 -0.25188 -0.23774 -0.21922 -0.20314 -0.19224 -0.15755 -0.15530 -0.06624 -0.03985 -0.03697 -0.02558 -0.00591 0.01860 0.03309 0.05224 0.07675 0.08734 0.09057 0.09606 0.09961 0.10291 0.10866 0.11079 0.11575 0.11912 0.12126 0.12813 0.12963 0.13596 0.13720 0.14090 0.14434 0.14876 0.15430 0.15819 0.16289 0.16535 0.16831 0.17566 0.17973 0.18182 0.18331 0.18748 0.19508 0.19866 0.20434 0.20592 0.21262 0.21772 0.22384 0.22483 0.23160 0.23635 0.24280 0.24695 0.24786 0.25203 0.26077 0.26751 0.27030 0.27360 0.28044 0.28532 0.29281 0.29732 0.30195 0.31234 0.31586 0.31921 0.32675 0.33026 0.33251 0.33641 0.34405 0.34868 0.35237 0.35567 0.35770 0.36312 0.36486 0.36860 0.37240 0.37285 0.38041 0.38241 0.38373 0.38887 0.38988 0.39407 0.39934 0.40268 0.40625 0.41007 0.41273 0.41934 0.42523 0.42847 0.43290 0.43616 0.43834 0.44741 0.45210 0.46025 0.46719 0.47269 0.48384 0.49641 0.49948 0.50233 0.51095 0.52001 0.52819 0.53957 0.54832 0.56795 0.57583 0.58185 0.58661 0.59874 0.61626 0.62149 0.62358 0.62547 0.64627 0.65749 0.66046 0.66430 0.68129 0.69205 0.70135 0.72297 0.72391 0.75954 0.76456 0.78113 0.78608 0.80776 0.82348 0.82415 0.82564 0.85378 0.88193 0.88791 0.89215 0.92167 0.92523 0.93536 0.93909 0.94984 0.95513 0.96144 0.97729 0.98598 0.99100 1.00652 1.01323 1.01946 1.02413 1.03442 1.04010 1.04331 1.06160 1.07260 1.09875 1.10073 1.11568 1.12861 1.13273 1.14537 1.15698 1.16384 1.18082 1.18871 1.19966 1.22390 1.23158 1.24246 1.24970 1.26829 1.28084 1.30007 1.31737 1.32008 1.34354 1.36390 1.40674 1.44962 1.46875 1.47061 1.50480 1.60383 5.14695 5.20018 5.28705 7.54348 22.26892 22.33862 22.48275 22.50504 22.54574 22.56032 22.57859 22.58306 22.59325 22.60191 22.61576 22.63325 22.64374 22.67190 22.67916 22.69255 22.69612 22.71950 22.76378 22.77407 22.79844 22.81597 31.52446 31.58681 191.81513 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 S 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 0.210302 -0.289168 -0.103193 -0.400325 0.530938 -0.425375 0.488143 -0.634683 -0.347747 -0.350448 0.419840 -0.355942 0.424186 -0.320563 -0.489123 -0.416447 0.464014 -0.454301 -0.415958 -0.429853 -0.610842 -0.617872 -0.244128 -0.252869 -0.812110 0.204356 0.253154 0.238412 0.202562 0.234368 0.188509 0.241474 0.243068 0.236437 0.249534 0.230612 0.252654 0.240797 0.241331 0.187939 0.217120 0.189645 0.221474 0.223627 0.225801 0.226838 0.223129 0.232178 0.228506 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 S N N C C C C C C C C C C C C C C C C C C C C C C 0.210302 -0.289168 -0.103193 0.057185 0.530938 0.015599 0.488143 -0.634683 0.075130 -0.350448 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