Gaussian 09 GINC-KIMIK2034 CBGUSER 000289887 EM64L-G09RevD.01 13-Apr-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 296.2590999999998 0 1 AuxInfo=1/0/N:22,12,13,14,19,20,8,9,10,11,17,18,21,6,15,16,7,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,18.2,20.1,21.1/rA:48SO1O1N2NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s8;s9;s7;s7;s7;s4s10s11;s1;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11744.inp" -scrdir="/scratch/" chk=000289887.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 000289887 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 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 16 16 17 17 18 18 19 19 20 20 21 22 22 22 2 3 5 16 5 15 41 7 8 9 23 12 13 14 10 24 25 11 26 27 15 28 29 15 30 31 32 33 34 35 36 37 38 39 40 17 18 19 42 20 43 21 44 21 45 22 46 47 48 1.4531 1.4418 1.7429 1.7156 1.3695 1.3023 1.0301 1.5642 1.5424 1.5427 1.1182 1.5387 1.5433 1.5433 1.5348 1.1064 1.1077 1.5358 1.1077 1.1065 1.5116 1.1097 1.1098 1.5086 1.1072 1.1105 1.0949 1.0948 1.0947 1.0943 1.095 1.0949 1.0949 1.0949 1.0943 1.399 1.4014 1.3963 1.0964 1.3929 1.0972 1.4042 1.0879 1.4079 1.088 1.4921 1.1003 1.1009 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 6 6 6 12 12 13 6 6 6 10 10 24 6 6 6 11 11 26 8 8 8 15 15 28 9 9 9 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 4 4 10 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 21 21 21 46 46 47 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 3 5 16 5 16 16 15 4 41 41 8 9 23 9 23 23 12 13 14 13 14 14 10 24 25 24 25 25 11 26 27 26 27 27 15 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 10 11 11 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 20 22 22 46 47 48 47 48 48 118.829 101.3095 110.2174 109.5798 110.6873 104.973 123.0178 112.8325 121.4816 120.8957 112.4042 112.3414 107.0129 108.8738 107.9998 108.0144 111.6355 109.3875 109.3697 109.1551 109.1571 108.0644 111.462 110.3488 109.9048 109.3428 109.5015 106.1361 111.3794 109.8888 110.3449 109.4905 109.4116 106.1878 110.7986 110.5604 109.8823 108.6354 111.1121 105.731 110.827 109.3734 110.1257 111.9713 108.7451 105.6684 111.2672 111.6345 111.6591 107.3105 107.289 107.4397 111.6294 111.1588 111.7954 107.2903 107.627 107.0951 111.7735 111.1669 111.625 107.1171 107.6155 107.2995 116.5196 128.2687 115.2092 120.3882 119.7465 119.8649 120.1898 120.0728 119.7374 120.2267 119.8661 119.9065 120.0668 119.7338 120.1994 120.0464 119.9775 119.9762 119.6046 120.7 119.6953 111.4536 111.1343 113.0614 106.9394 106.9797 106.9385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2 2 3 3 16 16 2 2 3 3 5 5 15 15 5 5 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 13 13 13 14 14 14 6 6 6 12 12 12 14 14 14 6 6 6 12 12 12 13 13 13 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 8 8 28 28 29 29 9 9 30 30 31 31 1 1 18 18 1 1 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 45 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 16 16 16 16 16 16 5 5 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 4 41 4 41 4 41 17 18 17 18 17 18 1 41 10 11 12 13 14 12 13 14 12 13 14 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 28 29 15 28 29 15 28 29 15 30 31 15 30 31 15 30 31 4 11 4 11 4 11 4 10 4 10 4 10 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 20 22 20 22 19 22 19 22 46 47 48 46 47 48 -176.8597 27.4809 56.7657 -98.8937 -62.1324 142.2082 -174.2455 5.5253 -40.7467 139.024 77.4044 -102.8249 -165.9274 -10.1081 -177.9525 2.6653 61.6408 -177.4421 -59.2669 -61.5699 59.3473 177.5224 -179.9556 -59.0384 59.1367 176.5073 54.8124 -61.902 -58.361 179.9442 63.2298 58.6863 -63.0086 -179.723 -176.4454 62.0436 -54.722 58.3861 -63.1248 -179.8904 -58.6519 179.8372 63.0716 -179.7911 -59.9321 60.3605 59.1564 179.0154 -60.692 -58.7596 61.0994 -178.6079 57.1017 176.8579 -63.5219 179.5143 -60.7295 58.8907 -61.8852 57.871 177.4912 63.5317 -176.8294 -57.0589 -58.8708 60.7681 -179.4614 -177.4701 -57.8312 61.9394 54.3213 -66.1793 177.4889 176.5976 56.097 -60.2348 -67.5032 171.9962 55.6644 -54.4817 -178.4053 65.8886 67.2607 -56.6629 -172.3691 -176.7453 59.331 -56.3751 129.2897 -51.2464 -109.0721 70.3917 6.8352 -173.701 -129.2804 51.3307 -6.8563 173.7548 109.5315 -69.8574 179.4419 -0.6221 -0.3286 179.6074 -179.4205 0.2765 0.3515 -179.9515 0.1475 -179.8586 -179.7888 0.2051 -0.1926 179.783 -179.8895 0.0861 0.012 -179.8214 -179.9819 0.1847 0.0106 179.8457 -179.965 -0.1299 -123.9798 116.8416 -3.4271 56.1869 -62.9916 176.7396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88110 LenC2= 14754 LenP2D= 44920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.15D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00253 0.00260 0.00369 0.00498 0.00521 0.00546 0.00587 0.00785 0.00871 0.01102 0.01553 0.01745 0.01871 0.02026 0.02075 0.02086 0.02107 0.02119 0.02127 0.02143 0.02179 0.02714 0.02887 0.03357 0.03815 0.04092 0.04232 0.04435 0.04860 0.04872 0.04983 0.05103 0.05298 0.05313 0.05412 0.05507 0.05509 0.05523 0.05614 0.05921 0.06022 0.06208 0.07183 0.07285 0.07859 0.07945 0.08189 0.08303 0.08836 0.09105 0.09339 0.10062 0.10841 0.11672 0.12476 0.12497 0.13180 0.14312 0.14782 0.15675 0.15774 0.15971 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16014 0.16016 0.16030 0.16092 0.16185 0.16973 0.18012 0.19034 0.21214 0.22000 0.22067 0.23058 0.24140 0.24510 0.25010 0.25021 0.25597 0.27425 0.27642 0.27851 0.28074 0.28104 0.28471 0.28734 0.28952 0.29198 0.30342 0.30673 0.31418 0.32038 0.32586 0.32629 0.32645 0.32857 0.32903 0.33021 0.33127 0.33262 0.33364 0.33602 0.33682 0.33898 0.33994 0.34082 0.34248 0.34257 0.34266 0.34275 0.34297 0.34319 0.34346 0.34511 0.35015 0.35050 0.35738 0.41235 0.41798 0.43101 0.45010 0.45530 0.45797 0.46551 0.50403 0.54496 0.68080 0.96584 RFO step: Lambda=-4.97951819D-07. 1 2 3 0.00210584 0.00000181 0.00000000 0.00000193 0.00000158 0.00000158 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 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 D129 D130 3.07882 3.07448 3.68170 3.54071 2.62253 2.48846 1.97618 2.98334 2.93465 2.93478 2.10777 2.93491 2.94000 2.94017 2.93595 2.08762 2.09373 2.94283 2.09296 2.08783 2.86042 2.10003 2.08503 2.87151 2.09024 2.09845 2.09065 2.08846 2.08841 2.09225 2.09034 2.08743 2.08724 2.09046 2.09223 2.64954 2.65413 2.67104 2.06776 2.66514 2.06844 2.68114 2.07070 2.68747 2.07174 2.86847 2.08946 2.09028 2.08411 2.12643 1.77032 1.92047 1.95876 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2.11535 2.08219 2.08564 2.07328 2.11057 2.09930 1.94115 1.93863 1.94864 1.86843 1.88296 1.88069 2.94923 0.73644 0.65204 -1.56075 -1.35611 2.71429 -2.71666 0.39844 -0.35570 2.75940 1.70471 -1.46338 -2.78202 -0.72884 -3.11009 0.00030 1.11615 -3.05236 -0.99533 -1.07233 1.04235 3.09938 -3.11890 -1.00422 1.05281 3.04562 0.93500 -1.12818 -1.00477 -3.11538 1.10462 1.01099 -1.09963 3.12038 -3.03685 1.13928 -0.92279 1.00958 -1.09747 3.12364 -1.00499 -3.11204 1.10907 -3.11466 -1.03205 1.08532 1.04549 3.12810 -1.03771 -0.99471 1.08790 -3.07792 0.93520 3.01793 -1.18015 3.08420 -1.11625 0.96885 -1.14468 0.93805 3.02316 1.20754 -2.99063 -0.90701 -0.93939 1.14563 -3.05394 -2.99480 -0.90977 1.17384 0.92620 -1.16203 3.06256 3.06122 0.97300 -1.08560 -1.19152 3.00344 0.94484 -0.92127 -3.07932 1.16391 1.19593 -0.96212 -3.00207 -3.06194 1.06320 -0.97676 2.25965 -0.85394 -1.93736 1.23223 0.10043 -3.01317 -2.26527 0.84553 -0.13338 2.97742 1.93465 -1.23773 3.11687 -0.00952 0.00333 -3.12306 -3.11536 0.00715 -0.00189 3.12062 -0.00060 3.14123 3.12551 -0.01584 -0.00232 3.13657 -3.12455 0.01434 -0.00335 -3.13501 3.13800 0.00633 0.00486 3.13659 -3.13402 -0.00229 -2.16331 2.04070 -0.05900 0.98836 -1.09082 3.09267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000031 0.007835 0.002106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.844334e-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 1 1 1 1 4 4 5 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 16 16 17 17 18 18 19 19 20 20 21 22 22 22 2 3 5 16 5 15 41 7 8 9 23 12 13 14 10 24 25 11 26 27 15 28 29 15 30 31 32 33 34 35 36 37 38 39 40 17 18 19 42 20 43 21 44 21 45 22 46 47 48 1.6292 1.6269 1.9483 1.8737 1.3878 1.3168 1.0457 1.5787 1.553 1.553 1.1154 1.5531 1.5558 1.5559 1.5536 1.1047 1.108 1.5573 1.1075 1.1048 1.5137 1.1113 1.1033 1.5195 1.1061 1.1105 1.1063 1.1052 1.1051 1.1072 1.1062 1.1046 1.1045 1.1062 1.1072 1.4021 1.4045 1.4135 1.0942 1.4103 1.0946 1.4188 1.0958 1.4221 1.0963 1.5179 1.1057 1.1061 1.1029 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 6 6 6 12 12 13 6 6 6 10 10 24 6 6 6 11 11 26 8 8 8 15 15 28 9 9 9 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 4 4 10 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 21 21 21 46 46 47 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 3 5 16 5 16 16 15 4 41 41 8 9 23 9 23 23 12 13 14 13 14 14 10 24 25 24 25 25 11 26 27 26 27 27 15 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 10 11 11 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 20 22 22 46 47 48 47 48 48 121.8354 101.432 110.0349 112.2285 108.1585 101.1393 121.2775 110.0893 102.8449 118.2007 114.0177 113.618 105.7431 108.7407 107.0771 107.1824 112.1781 109.7252 109.6324 108.884 108.7858 107.5168 111.6601 110.8052 109.7317 108.3762 108.9183 107.2242 112.308 109.573 110.851 108.5495 108.168 107.2314 111.8139 108.3736 111.4213 108.5786 109.118 107.3943 110.9979 109.1645 108.568 111.7826 108.7369 107.4752 110.0846 111.7184 111.8421 107.4752 107.4368 108.0878 111.1209 110.1995 112.2674 107.7245 108.0964 107.2439 112.1697 110.1885 111.1847 107.2969 108.0782 107.7381 117.5455 126.335 116.0972 118.0264 118.2623 123.6928 117.5477 120.3521 122.0945 117.5647 120.5146 121.9113 121.2089 119.2555 119.5356 121.2043 119.294 119.5016 118.7811 120.9282 120.2883 111.2134 111.0678 111.6416 107.0558 107.8953 107.7653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2 2 3 3 16 16 2 2 3 3 5 5 15 15 5 5 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 13 13 13 14 14 14 6 6 6 12 12 12 14 14 14 6 6 6 12 12 12 13 13 13 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 8 8 28 28 29 29 9 9 30 30 31 31 1 1 18 18 1 1 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 45 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 5 5 5 5 5 5 16 16 16 16 16 16 5 5 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 4 41 4 41 4 41 17 18 17 18 17 18 1 41 10 11 12 13 14 12 13 14 12 13 14 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 28 29 15 28 29 15 28 29 15 30 31 15 30 31 15 30 31 4 11 4 11 4 11 4 10 4 10 4 10 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 20 22 20 22 19 22 19 22 46 47 48 46 47 168.9054 42.0723 37.2994 -89.5336 -77.7628 155.4042 -155.5571 22.9405 -20.2825 158.2151 97.7748 -83.7276 -159.4613 -41.7699 -178.1978 0.0081 63.9008 -174.9372 -57.0726 -61.4611 59.7008 177.5655 -178.7355 -57.5736 60.2911 174.5062 53.5911 -64.626 -57.5893 -178.5044 63.2785 57.9144 -63.0008 178.7822 -174.0166 65.2644 -52.8905 57.8532 -62.8658 178.9793 -57.5822 -178.3013 63.5438 -178.4604 -59.1322 62.1799 59.8949 179.2231 -59.4647 -57.0003 62.3279 -176.36 53.6143 172.9467 -67.5832 176.7399 -63.9277 55.5424 -65.5587 53.7736 173.2438 69.1122 -171.422 -52.039 -53.8903 65.5755 -175.0415 -171.6553 -52.1895 67.1935 53.0788 -66.5616 175.4893 175.3983 55.758 -62.1912 -68.2618 172.0978 54.1487 -52.7689 -176.4243 66.6963 68.5384 -55.117 -171.9964 -175.423 60.9216 -55.9577 129.4854 -48.9053 -110.995 70.6144 5.768 -172.6226 -129.8229 48.4057 -7.6787 170.55 110.813 -70.9584 178.5862 -0.5592 0.1767 -178.9688 -178.5028 0.4039 -0.0967 178.8099 -0.0268 179.9886 179.1028 -0.8818 -0.1354 179.7145 -179.0258 0.8241 -0.1914 -179.6286 179.7932 0.356 0.2753 179.7162 -179.5743 -0.1334 -123.9201 116.9573 -3.3485 56.6512 -62.4715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:22,12,13,14,19,20,8,9,10,11,17,18,21,6,15,16,7,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,18.2,20.1,21.1/rA:48SO1O1N2NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s8;s9;s7;s7;s7;s4s10s11;s1;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453123 0.000000 1.441795 2.492158 0.000000 2.601062 3.710098 3.026997 0.000000 1.742902 2.478432 2.607822 1.369465 0.000000 6.713526 7.544014 7.108002 4.181802 5.094942 0.000000 8.088115 8.854467 8.586762 5.600313 6.457411 1.564222 0.000000 6.104951 7.142876 6.432914 3.534549 4.700747 1.542419 2.581663 0.000000 5.895895 6.493371 6.475859 3.626407 4.172036 1.542666 2.580919 2.509642 0.000000 4.945562 6.103124 5.057460 2.395552 3.697187 2.543023 3.942853 1.534795 2.959595 0.000000 4.680651 5.314989 5.112293 2.530864 2.983553 2.542820 3.942504 2.958860 1.535816 2.550112 0.000000 8.130646 8.817282 8.839100 5.817416 6.563347 2.566979 1.538739 3.088197 3.086394 4.517577 4.517109 0.000000 8.900268 9.504520 9.412366 6.515743 7.187960 2.536020 1.543326 3.924253 3.021340 5.076314 4.404104 2.511578 0.000000 9.039262 9.957231 9.383106 6.465150 7.505536 2.535719 1.543298 3.021236 3.923713 4.404054 5.075824 2.511587 2.498151 0.000000 3.842887 4.818021 4.172435 1.302290 2.348401 2.939227 4.421836 2.507583 2.506398 1.511565 1.508567 4.846265 5.293431 5.293976 0.000000 1.715576 2.603421 2.601845 3.125591 2.743350 7.052124 8.280970 6.167774 6.417458 5.183561 5.483294 8.079849 9.300034 9.129777 4.391196 0.000000 2.707169 3.892149 3.067511 3.211682 3.415067 6.867202 8.069633 5.739361 6.537442 4.745259 5.698854 7.905653 9.248802 8.705075 4.362708 1.399035 0.000000 2.700506 2.919399 3.782259 4.249698 3.662125 7.909894 9.004253 7.086564 7.162289 6.294765 6.381959 8.593269 9.992916 9.938241 5.442975 1.401367 2.423568 0.000000 4.004230 5.023941 4.418843 4.374117 4.654827 7.578306 8.614134 6.326719 7.377110 5.559183 6.748232 8.266959 9.899252 9.146193 5.395547 2.423149 1.396307 2.799032 0.000000 3.997157 4.309446 4.940766 5.184697 4.837230 8.536021 9.496934 7.572556 7.936233 6.931317 7.333983 8.928243 10.598684 10.329432 6.301893 2.422685 2.799280 1.392918 2.430439 0.000000 4.518871 5.198293 5.205572 5.242076 5.254181 8.387916 9.316984 7.230626 8.039119 6.612740 7.502349 8.774693 10.558393 9.958465 6.286818 2.803340 2.426097 2.426143 1.404163 1.407884 0.000000 6.010866 6.645878 6.659050 6.586323 6.688102 9.375192 10.153309 8.149882 9.144567 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5.714304 2.202448 2.841718 1.104719 3.498630 2.171716 4.001821 3.491862 4.253775 2.667624 3.476225 7.378486 7.123838 8.194765 7.748403 8.732090 8.536934 9.465407 2.523789 0.000000 6.250235 7.431777 6.630121 3.634630 4.703553 2.191123 2.912201 1.107953 2.785063 2.181178 3.386512 2.879867 4.343268 3.488478 2.847730 6.231583 6.131385 6.834166 6.656087 7.301557 7.228579 8.137050 3.087208 1.781245 0.000000 6.002304 6.675401 6.816672 3.698396 4.096422 2.188832 2.907576 2.778990 1.107548 3.364065 2.179257 2.844993 3.529177 4.324957 2.836852 6.338624 6.794851 6.627706 7.492380 7.342859 7.757466 8.813033 3.086434 3.797501 2.579719 0.000000 6.808916 7.302550 7.485841 4.560718 4.871427 2.203174 2.829522 3.499150 1.104830 3.986596 2.172259 3.435332 2.686615 4.259806 3.473854 7.540189 8.086843 7.910038 8.954135 8.796118 9.294577 10.443200 2.529891 4.365851 3.801225 1.781090 0.000000 5.588339 6.817508 5.328787 3.080292 4.315620 2.849663 4.274100 2.176511 3.429783 1.111291 2.906838 5.207683 5.234840 4.529696 2.144304 6.324213 6.223148 7.359352 7.222502 8.209699 8.164069 9.369712 2.580508 2.457532 3.085833 4.082881 4.269501 0.000000 4.910682 6.353832 4.739561 2.489631 3.875220 3.534642 4.826034 2.209817 3.956521 1.103348 3.498556 5.272492 6.083057 5.119513 2.145354 5.155608 4.816327 6.194309 5.643077 6.843286 6.615120 7.729606 3.790232 2.542010 2.501107 4.150274 5.010870 1.784781 0.000000 4.436321 4.821491 5.233774 2.714043 2.556737 3.528748 4.800418 3.972436 2.186217 3.520778 1.106109 5.214111 5.102697 6.072807 2.186298 5.423444 6.173458 5.854446 7.222182 6.953507 7.583562 8.908284 3.791481 5.026106 4.169212 2.470757 2.501444 3.922120 4.312255 0.000000 5.289747 5.908502 5.585165 3.175021 3.588890 2.868397 4.285384 3.452814 2.181637 2.912595 1.110454 5.197973 4.534033 5.269963 2.150849 6.442868 6.936783 7.153529 8.068068 8.251633 8.678535 10.014695 2.603770 4.290414 4.107685 3.085743 2.461618 2.810159 3.902641 1.787254 0.000000 9.617289 10.464413 10.250598 7.087912 7.809548 3.556581 2.194566 4.168837 4.159295 5.666510 5.666669 1.106325 2.765659 2.739844 6.083269 9.618738 9.729248 9.871170 10.087579 10.223769 10.334154 11.011591 4.344505 4.299903 3.883495 3.875400 4.277719 6.184462 6.282243 6.241767 6.188815 0.000000 8.207389 9.204327 8.784826 5.686775 6.523789 2.862599 2.214446 2.856658 3.513996 4.314886 4.791308 1.105167 3.510357 2.808190 4.820760 8.067884 8.059673 8.399670 8.381099 8.705660 8.702568 9.391990 3.862098 3.075371 2.274663 3.075216 4.081150 5.022997 4.750075 5.429155 5.477735 1.783163 0.000000 8.140668 8.855692 8.937650 5.774514 6.296805 2.888652 2.215977 3.597823 2.846894 4.853683 4.323689 1.105138 2.788324 3.509347 4.868233 8.196647 8.488948 8.360558 8.928505 8.808622 9.089305 9.882409 3.869597 4.177400 3.188800 2.286317 3.006238 5.520635 5.536849 4.706101 5.020475 1.782701 1.789170 0.000000 9.250476 9.933234 9.608723 6.713655 7.379253 2.764440 2.210806 4.210759 3.350526 5.152160 4.472262 3.506469 1.107172 2.805549 5.420483 9.972369 10.266105 10.502150 11.086041 11.302033 11.588432 12.645438 2.455331 4.421806 4.819597 4.073143 2.882693 5.028727 6.167704 5.171941 4.266021 3.800923 4.383653 3.799020 0.000000 10.201585 10.901973 10.708536 7.631866 8.291367 3.528730 2.198296 4.801261 4.128267 6.074627 5.555952 2.802083 1.106162 2.692125 6.404209 10.657709 10.913244 11.039390 11.549249 11.667253 11.919838 12.816675 3.701851 4.926937 5.080839 4.437990 3.722756 6.190281 6.975111 6.168324 5.638751 2.581246 3.813784 3.177049 1.787493 0.000000 8.863797 9.400319 9.514417 6.476061 6.920183 2.894956 2.223298 4.362002 2.819659 5.384132 4.216383 2.764079 1.104618 3.496473 5.312939 9.426353 9.862578 9.731048 10.584374 10.463261 10.878829 11.875732 3.191092 4.873114 4.601637 3.140755 2.139204 5.598313 6.371409 4.632169 4.376042 3.080082 3.801360 2.565596 1.790469 1.779946 0.000000 9.132024 10.301421 9.284753 6.400206 7.528868 2.904843 2.222079 2.814130 4.354143 4.230580 5.406734 2.747773 3.494073 1.104518 5.319244 9.264434 9.053210 9.919014 9.533062 10.349885 10.175314 10.949459 3.241248 2.157681 3.086044 4.562054 4.871242 4.418520 4.681317 6.367622 5.652360 3.018302 2.574077 3.798780 3.853736 3.691647 4.381931 0.000000 10.327056 11.334464 10.591392 7.593373 8.573226 3.526107 2.198280 4.119775 4.797164 5.546989 6.084468 2.814287 2.679342 1.106226 6.401079 10.583216 10.527415 11.136854 11.046352 11.622302 11.586979 12.372990 3.707916 3.718635 4.418026 5.070789 4.924478 5.631353 6.197223 6.955741 6.212955 2.570856 3.229209 3.809650 3.070283 2.386741 3.691173 1.780523 0.000000 9.377779 10.433421 9.438571 6.640134 7.705109 2.751434 2.211682 3.289471 4.215052 4.419746 5.167434 3.504935 2.820721 1.107158 5.395378 9.852263 9.774671 10.583605 10.464975 11.215505 11.170234 12.106022 2.469930 2.796007 4.000290 4.807137 4.453685 4.221604 5.136152 6.169512 5.069914 3.787030 3.804671 4.384822 2.665016 3.111928 3.861722 1.790171 1.787687 0.000000 2.407330 2.727800 3.331905 2.095511 1.045750 5.252728 6.675840 5.155657 4.159644 4.141986 2.778750 7.001577 7.186326 7.792149 2.674200 3.780640 4.709431 4.353691 5.930166 5.653208 6.346789 7.807197 5.462905 6.142422 5.257212 4.254448 4.660279 4.542182 4.493195 2.172952 3.212715 8.080972 6.965677 6.530502 7.215555 8.259703 6.785103 7.881459 8.769114 7.835764 0.000000 2.922887 4.409304 2.625823 3.577774 3.860143 7.375933 8.697014 6.228343 7.080502 5.072353 6.106967 8.726629 9.867662 9.259340 4.742988 2.171080 1.094213 3.455299 2.199691 3.929957 3.469028 4.753303 7.755995 6.733785 5.995747 6.889485 8.061110 5.652430 4.293590 6.188121 6.674634 9.764194 8.079057 8.621277 10.052272 10.811810 9.840493 8.761476 10.293749 9.396410 4.742662 0.000000 2.934028 2.710208 4.416011 4.612989 3.599352 8.185438 9.338005 7.679303 7.128604 6.898300 6.266553 9.024577 10.105654 10.470332 5.732967 2.175291 3.456394 1.094571 3.930383 2.195256 3.468809 4.744075 8.784263 8.612615 7.209635 6.600932 7.750534 7.685774 6.715006 5.621233 7.067847 10.014016 8.668375 8.401363 10.474630 11.037435 9.611266 10.278354 11.366460 10.828395 4.106281 4.342331 0.000000 4.989367 6.211928 5.073855 5.508668 5.771872 8.736618 9.794231 7.456496 8.530743 6.691572 7.891931 9.466340 11.109303 10.281907 6.553772 3.403323 2.170803 3.931943 1.095766 3.439233 2.178643 2.761251 9.332474 7.849308 6.906354 8.073128 9.555262 7.464052 5.800051 7.961638 8.648164 10.380714 8.628436 9.372281 11.493442 11.923377 11.093036 9.607665 11.206169 10.624482 6.763366 2.530542 5.026113 0.000000 4.992704 5.141856 6.190234 6.230440 5.598842 9.431217 10.369412 8.706951 8.571016 8.164062 8.015402 9.744153 11.322386 11.386988 7.302194 3.404115 3.932463 2.168871 3.438968 1.096317 2.181739 2.750802 10.203843 9.512579 7.985396 7.829053 9.294621 9.101930 7.766645 7.528034 8.954121 10.618802 9.185629 9.172432 11.865360 12.129867 10.890933 11.011439 12.201476 11.911663 6.330635 5.026215 2.525527 4.345911 0.000000 6.675171 7.341632 7.508954 7.213262 7.087967 9.866676 10.599497 8.861125 9.382408 8.549851 9.098782 9.795397 11.793744 11.342320 8.142327 4.827314 4.524495 4.193432 3.309331 2.850175 2.177448 1.105695 10.732278 9.423123 7.985212 8.568450 10.255696 9.555129 7.924278 8.903940 10.091574 10.544769 8.997156 9.440323 12.440437 12.468906 11.556135 10.738082 12.080561 11.968586 8.023151 5.451897 4.965258 3.563663 2.768999 0.000000 6.655664 7.188780 7.335927 7.789943 7.531484 10.976575 11.874028 9.935395 10.435106 9.380354 9.917008 11.212647 13.053094 12.619906 8.889145 4.820030 4.490376 4.215528 3.268086 2.886771 2.175947 1.106126 11.745172 10.509378 9.173294 9.719613 11.313924 10.295460 8.692036 9.661511 10.828242 12.034991 10.438257 10.852257 13.607917 13.807869 12.804502 12.025367 13.434396 13.147516 8.416159 5.400122 4.994851 3.499647 2.838603 1.778628 0.000000 6.678356 7.577323 7.136085 7.287724 7.352910 10.175670 11.017866 8.979924 9.871785 8.499275 9.453413 10.377645 12.320904 11.583598 8.280266 4.835399 4.072800 4.647113 2.661609 3.471813 2.180646 1.102866 10.939375 9.406498 8.210720 9.193788 10.840348 9.407686 7.695876 9.395656 10.352059 11.171749 9.498978 10.177540 12.873079 13.033753 12.212616 10.882686 12.388755 12.105685 8.338845 4.780338 5.624127 2.405492 3.821974 1.785577 1.784450 0.000000 0.4051230 0.1029150 0.0913742 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= 265 265 265 265 266 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88110 LenC2= 14403 LenP2D= 43562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.38D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 263 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1319.05711152688 -1318.95808589521 0.099025631667 -1319.55343696428 -0.595351069067 -1319.57859965721 -0.025162692928 -1319.81505917640 -0.236459519196 -1319.84046486418 -0.025405687780 -1319.84677012333 -0.006305259148 -1319.84724480006 -0.000474676731 -1319.84730370843 -0.000058908370 -1319.84730852730 -0.000004818872 -1319.84779017815 -0.000481650846 -1319.84779090847 -0.000000730320 -1319.84779063027 0.000000278192 -1319.84779131898 -0.000000688706 -1319.84779134936 -0.000000030378 -1319.84779135297 -0.000000003614 -1319.84779135336 -0.000000000391 -1319.84779135336 0.000000000008 -1319.84779135337 -0.000000000014 -1319.84779135 19 1.316083126350e+03 -7.078780912669e+03 2.448873910158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25296612e+00 -1.98959988e+00 7.76059296e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.062071704 -0.089807722 0.012944069 -0.068259598 -0.001607487 -0.165511284 -0.012013402 0.156698086 0.109198921 -0.005165515 -0.004781824 0.008765353 0.041703515 -0.009672730 0.001213134 0.000780052 -0.003524520 -0.000054031 0.005131636 0.002685775 0.000816147 0.004700044 -0.000853419 0.005775031 0.005592867 -0.000939293 -0.004706684 -0.005981112 0.002607924 0.007633633 -0.006765671 0.005073691 -0.008654963 -0.001513193 -0.000814683 -0.000219770 -0.000179254 -0.001865614 -0.000917981 -0.000496673 -0.001940529 0.000332018 0.003173429 0.001949564 0.008660288 -0.018421978 -0.050445711 0.033272786 0.010488224 0.014216401 0.009707096 -0.001855631 0.002693920 -0.020459281 -0.000025419 0.000643901 -0.000250039 0.000008995 0.000418983 0.001544265 -0.001861329 -0.005296014 0.003547748 -0.004938605 -0.010224309 0.007023621 -0.001175014 -0.002107587 -0.000509073 -0.001193667 0.001605112 -0.000353110 -0.001386334 0.001174099 -0.001078551 -0.001163735 0.000931300 0.001210188 -0.001638012 0.001772852 0.000324184 0.003929321 -0.000291572 -0.000086286 -0.000937957 0.001352421 -0.005531065 -0.000237287 -0.000155876 -0.001217785 0.001321719 -0.000998461 0.001056970 0.006181993 -0.003816989 0.000289357 -0.003803481 -0.002392032 0.004837152 -0.002488328 -0.000877908 -0.006400289 0.002387192 0.007917355 0.001947059 0.005131093 -0.005402732 0.000972914 -0.001547114 -0.001033925 -0.005885617 -0.002935287 -0.002445967 0.004674045 0.005376353 -0.005151257 -0.001247957 0.002467514 0.008023843 0.001026205 -0.010955217 0.001269078 -0.004819136 -0.000934957 0.000144907 -0.002050220 0.001275618 0.001706763 0.000790632 0.000747827 -0.000775341 0.004454479 -0.002898300 -0.003273816 -0.002343349 0.000324161 -0.003308083 -0.002163423 -0.003832204 -0.000521074 -0.000495449 0.001811018 0.001440500 0.002938048 0.165511284 0.024872354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1319.92227777746 -1319.92235816200 -0.000080384540 -1319.92233085576 0.000027306236 -1319.92235903045 -0.000028174693 -1319.92298448834 -0.000625457887 -1319.92298543550 -0.000000947156 -1319.92298447195 0.000000963544 -1319.92298580561 -0.000001333655 -1319.92298598346 -0.000000177849 -1319.92298598398 -0.000000000521 -1319.92298598783 -0.000000003857 -1319.92298598795 -0.000000000112 -1319.92298598797 -0.000000000027 -1319.92298599 13 1.314143580316e+03 -6.937855079147e+03 2.380056406369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.287126 -18.762565 -18.760742 -14.056505 -14.035256 -9.955548 -9.949600 -9.938137 -9.932051 -9.930943 -9.924308 -9.924011 -9.916883 -9.913811 -9.906063 -9.905590 -9.901993 -9.901831 -9.896245 -9.883526 -9.883069 -9.882660 -7.878850 -5.898815 -5.896862 -5.895898 -0.969662 -0.919733 -0.874914 -0.804902 -0.779492 -0.750996 -0.730107 -0.710490 -0.698059 -0.683622 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1.501848 1.567876 5.080181 5.089190 5.146374 7.411066 22.275973 22.421689 22.514591 22.524861 22.556484 22.598678 22.610672 22.617907 22.639674 22.645921 22.649037 22.657187 22.680207 22.685972 22.700284 22.708587 22.762816 31.406874 31.516267 41.436784 41.449762 191.652238 121.097937 29.118805 29.118993 22.048034 22.046225 15.953213 15.956173 15.956788 15.954559 15.954600 15.954929 15.955072 15.961258 15.956363 15.955947 15.958962 15.957256 15.956298 15.957204 15.956337 15.956368 15.956397 18.406290 17.468335 17.474616 17.476336 2.510711 2.127553 2.855815 1.536151 1.540609 1.582397 1.657330 1.580263 1.624051 1.410281 1.885172 1.587677 1.321894 1.328069 2.184949 1.464235 1.416834 1.519178 1.581163 1.465703 1.377516 1.343696 1.182872 1.803065 1.366309 1.635283 1.027152 1.106177 1.368641 1.132328 1.180797 1.078236 2.292724 1.043940 1.135965 1.093573 1.188799 1.203737 1.108420 1.222774 1.195185 1.327295 1.325598 1.173998 1.318933 1.146274 1.358534 1.132261 1.243535 1.173008 1.235177 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2.354794 2.606768 2.346949 1.976748 2.236793 2.332487 2.295940 2.405485 1.855587 2.047987 2.385665 2.277040 2.229874 2.295416 2.541188 2.518797 2.494254 2.535742 2.804217 2.690053 3.101460 3.013434 2.935727 3.000931 3.052027 3.143331 2.970649 3.049294 3.040857 2.885058 3.004467 2.919055 2.916307 3.095059 3.050966 2.986142 2.683183 2.538586 2.653047 2.725844 3.078149 2.736363 2.662956 2.614108 2.985348 2.636362 2.694045 2.734542 2.838701 2.737075 2.756197 2.872518 2.645742 2.593165 2.700411 3.075929 2.777736 2.686565 3.060392 2.802499 3.548329 4.260320 3.473033 3.269407 3.386494 4.563280 13.878946 13.820763 13.880166 29.744407 57.408027 57.421798 57.411614 57.411234 57.407749 57.402626 57.404452 57.408982 57.383969 57.391839 57.399341 57.379994 57.390484 57.395988 57.382418 57.391014 57.383410 80.084032 80.055596 105.855124 105.853203 495.410378 1.314143580316D+03 PT7078.500S 2018-04-13T01:39:23.000+02:00 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 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.142831 -0.583860 -0.511475 0.059659 -0.665324 0.018217 0.353915 -0.480306 -0.466210 -0.538260 -0.568000 -0.774727 -0.762769 -0.762805 0.180095 -0.098456 -0.162744 -0.263870 -0.432062 -0.341841 0.487909 -0.817143 0.186836 0.216976 0.217508 0.219515 0.220214 0.212173 0.227598 0.201465 0.232694 0.215893 0.224562 0.222639 0.215151 0.216206 0.217442 0.219391 0.215498 0.215117 0.326121 0.277191 0.283656 0.248838 0.247738 0.236051 0.239845 0.230910 0.00000 -9.95555 -9.94960 -9.93814 -9.93205 -9.93094 -9.92431 -9.92401 -9.91688 -9.91381 -9.90606 -9.90559 -9.90199 -9.90183 -9.89625 -9.88353 -9.88307 -9.88266 -7.87885 -5.89882 -5.89686 -5.89590 -0.96966 -0.91973 -0.87491 -0.80490 -0.77949 -0.75100 -0.73011 -0.71049 -0.69806 -0.68362 -0.66028 -0.63618 -0.61705 -0.61658 -0.60276 -0.57174 -0.56198 -0.54871 -0.53464 -0.51542 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-0.09332 -0.02867 -0.39262 -2.26362 -0.51728 0.38342 0.27693 -0.00619 0.13751 -0.00326 0.34658 -0.19167 0.52069 0.26805 0.47962 -0.00504 0.42436 0.74139 0.08178 -0.05740 0.00872 -0.01456 0.01778 0.30365 0.06632 -0.02876 0.08384 -0.01069 0.04991 0.04456 0.00374 0.01763 0.00847 -0.06165 -0.04215 0.00008 -0.03532 0.00466 -0.00340 -0.10350 -0.00934 -0.00529 -0.13092 -0.00286 -0.00333 0.00119 -0.00303 -0.04321 0.00423 -0.00389 -0.00502 -0.00082 0.00492 -0.00662 -0.00138 -0.01263 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74108 1.22730 0.97867 1.00410 1.15169 0.58696 1.79710 1.79680 1.79627 0.21024 0.20906 0.20793 0.68765 0.69795 0.70480 0.52277 0.45013 0.27201 1.13287 0.85889 0.98017 1.01589 1.16054 1.23332 0.86531 0.47261 0.50439 0.32026 1.13288 0.85888 0.98222 1.01586 1.19690 1.02823 1.02944 0.48781 0.38942 0.39585 1.15983 0.83020 0.89372 0.75334 0.97427 0.89433 1.01818 0.07185 0.28852 0.11606 1.15980 0.83048 0.86383 0.90325 0.87942 1.11716 0.89821 0.22836 0.45470 0.16619 1.17438 0.81407 0.72087 0.60207 0.86298 0.88487 0.85001 0.01333 0.07052 -0.02080 1.17442 0.81401 0.72449 0.50091 0.84826 0.84742 0.85057 0.00781 -0.03435 -0.06497 1.17428 0.81417 0.72052 0.65408 0.87743 0.88469 0.89712 0.11625 0.17502 0.16694 1.17429 0.81416 0.72079 0.65931 0.87695 0.88175 0.89750 0.11952 0.16757 0.15985 1.17425 0.81415 0.72265 0.66407 0.90666 0.89052 0.88188 0.15859 0.16205 0.14816 1.17424 0.81416 0.71988 0.66894 0.89490 0.89686 0.88952 0.16603 0.18512 0.14843 1.17426 0.81426 0.72285 0.71551 0.91373 0.87056 0.91948 0.22053 0.15622 0.24878 1.17427 0.81424 0.72406 0.71252 0.89525 0.91350 0.89001 0.20568 0.23559 0.17831 1.17427 0.81424 0.72402 0.71340 0.90026 0.91448 0.88418 0.21492 0.24017 0.16656 1.17445 0.81409 0.76622 0.36581 0.85415 0.76005 0.91709 -0.03329 0.19163 0.00870 1.17444 0.81391 0.75144 0.57954 0.83942 0.81551 0.92151 0.18256 0.00936 -0.05131 1.17440 0.81404 0.75758 0.53843 0.78949 0.90765 0.91266 0.19401 0.13386 0.00654 1.17439 0.81404 0.75623 0.53890 0.78339 0.86597 0.96327 0.15811 -0.00340 0.19311 1.17440 0.81406 0.75378 0.54993 0.79718 0.87227 0.93887 0.20114 0.09143 0.20400 1.17439 0.81407 0.75255 0.55231 0.80452 0.88794 0.91877 0.22196 0.17122 0.03515 1.17446 0.81405 0.76301 0.38571 0.77596 0.86874 0.91429 0.12749 -0.05372 -0.22426 1.17419 0.81433 0.72335 0.73404 0.91778 0.89226 0.92434 0.21106 0.17341 0.23565 0.51472 0.31015 0.51708 0.26035 0.51385 0.27089 0.51374 0.26659 0.51683 0.26157 0.50930 0.27970 0.51056 0.25061 0.51380 0.26693 0.50778 0.26589 0.51063 0.27845 0.51270 0.26666 0.51297 0.26678 0.51104 0.27850 0.51092 0.27776 0.51337 0.27189 0.51318 0.26902 0.51101 0.27833 0.51110 0.27794 0.48747 0.21432 0.50637 0.20648 0.50753 0.21125 0.51480 0.24242 0.51428 0.24426 0.50705 0.25790 0.50650 0.25500 0.51083 0.26076 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 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.957491 -0.544251 -0.517494 -0.000291 -0.501401 0.027713 0.331436 -0.480510 -0.471697 -0.522987 -0.558083 -0.756181 -0.743440 -0.746511 0.181099 -0.036370 -0.228652 -0.244015 -0.397061 -0.332883 0.454270 -0.800401 0.175130 0.222576 0.215263 0.219668 0.221601 0.211003 0.238837 0.219270 0.226328 0.210920 0.220637 0.220250 0.210462 0.211319 0.214749 0.217795 0.210660 0.210962 0.298209 0.287153 0.281219 0.242784 0.241459 0.235052 0.238503 0.228406 0.00000 1.31540751e+00 -2.03395972e+00 6.07097643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3434 -5.1698 1.5431 6.3472 -131.2439 -147.7809 -139.3298 27.3781 -12.5229 0.3033 8.2077 -8.3294 0.1217 27.3781 -12.5229 0.3033 43.0876 -29.1531 107.9981 34.9679 -103.1691 70.6380 20.8181 -7.4133 32.1216 -13.1009 -12443.3543 -2354.9014 -1421.0843 612.7512 69.8454 407.2258 310.4500 106.7212 347.6417 -2416.0955 -2379.7992 -624.5068 147.8613 24.5197 159.4022 0 -1319.922986 9.18E-9 6.76E-5 6.1021993,-6.1926964,0.0904971,20.3549576,-9.310494,0.2254942 C01 [X(C17H26N2O2S1)] 1.3154075 -2.0339597 0.6070976 @ -0.000089476 -0.000123044 -0.000136384 0.000009251 -0.000028723 0.000048409 -0.000015864 0.000117696 0.000137675 0.000126323 0.000002830 -0.000364191 0.000030218 -0.000193316 0.000347259 -0.000084141 0.000015296 0.000021257 0.000121248 -0.000066555 -0.000011487 -0.000001304 0.000066605 -0.000017234 -0.000049821 0.000065677 -0.000018817 0.000052235 0.000000170 -0.000013482 0.000060856 0.000014901 -0.000092307 0.000012504 0.000058468 -0.000012011 -0.000048272 0.000002499 0.000054371 -0.000027902 -0.000003673 -0.000059505 -0.000203212 -0.000063992 0.000294649 0.000060780 0.000070467 -0.000056289 0.000061546 0.000033872 -0.000027111 -0.000027794 0.000019212 -0.000024693 -0.000016550 -0.000017582 0.000054758 -0.000009671 -0.000028441 -0.000007813 0.000010970 0.000005919 0.000008934 0.000024077 0.000040326 -0.000059561 -0.000005841 -0.000017849 -0.000001695 0.000005930 -0.000010539 0.000000898 -0.000016814 -0.000003080 -0.000003533 0.000007235 -0.000005612 0.000000232 -0.000002251 0.000007607 -0.000001714 -0.000001540 -0.000004491 0.000017011 -0.000011338 0.000005264 -0.000001151 -0.000022802 0.000029988 -0.000001212 0.000011087 -0.000009597 0.000001690 0.000015446 -0.000015782 -0.000011024 -0.000007918 -0.000024248 0.000002108 -0.000009104 -0.000010734 -0.000028496 0.000009935 0.000025007 -0.000003348 0.000019994 -0.000002912 -0.000010430 -0.000004536 -0.000000777 -0.000023999 -0.000002830 -0.000020711 0.000013682 0.000019835 -0.000010545 -0.000008322 0.000010754 0.000014752 0.000010162 0.000032764 0.000154458 -0.000060675 -0.000022647 -0.000011870 0.000017540 0.000006925 0.000025578 0.000005920 0.000003718 -0.000024059 -0.000004545 -0.000006296 -0.000001571 0.000005113 -0.000000225 -0.000030333 -0.000007496 -0.000023482 -0.000018562 0.000005071 -0.000001999 -0.000027996 0.000021785 296.2590999999998 AuxInfo=1/0/N:22,12,13,14,19,20,8,9,10,11,17,18,21,6,15,16,7,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,18.2,20.1,21.1/rA:48SO1O1N2NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s8;s9;s7;s7;s7;s4s10s11;s1;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000289887 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H26N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2590999999998 0 1 AuxInfo=1/0/N:22,12,13,14,19,20,8,9,10,11,17,18,21,6,15,16,7,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,18.2,20.1,21.1/rA:48SO1O1N2NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s8;s9;s7;s7;s7;s4s10s11;s1;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12610.inp" -scrdir="/scratch/" chk=000289887-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 000289887 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000760 0.000159 0.087793 0.024854 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.050981e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1923.7320725115 280 644 280 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:22,12,13,14,19,20,8,9,10,11,17,18,21,6,15,16,7,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,18.2,20.1,21.1/rA:48SO1O1N2NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s8;s9;s7;s7;s7;s4s10s11;s1;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629240 0.000000 1.626944 2.845653 0.000000 2.753020 3.985545 3.176191 0.000000 1.948272 2.776415 2.973372 1.387783 0.000000 6.922865 7.856979 7.269834 4.231206 5.121082 0.000000 8.363465 9.257234 8.790508 5.692230 6.529026 1.578713 0.000000 6.328320 7.511882 6.523492 3.588211 4.750909 1.552951 2.626736 0.000000 6.094884 6.787144 6.714833 3.658060 4.171068 1.553019 2.620829 2.524532 0.000000 5.103601 6.374891 5.088674 2.422567 3.726013 2.570312 3.997099 1.553635 2.977241 0.000000 4.805867 5.484031 5.336894 2.532635 2.937929 2.583223 4.002864 2.994922 1.557280 2.573673 0.000000 8.523492 9.391127 9.148181 5.983091 6.716171 2.599136 1.553086 3.179483 3.147393 4.629660 4.615345 0.000000 9.156109 9.850077 9.649206 6.602722 7.246882 2.563345 1.555783 3.972466 3.081861 5.125142 4.466280 2.529149 0.000000 9.297385 10.345194 9.509954 6.551620 7.578571 2.561953 1.555870 3.061369 3.969528 4.452313 5.139822 2.527670 2.509646 0.000000 3.997820 5.070906 4.313619 1.316836 2.357454 2.975476 4.493073 2.540222 2.535745 1.513671 1.519539 4.984140 5.361725 5.356003 0.000000 1.873665 2.873442 2.838588 3.439419 2.952435 7.427980 8.711558 6.600449 6.704799 5.596054 5.721197 8.573930 9.694737 9.598731 4.724420 0.000000 2.818722 4.108033 3.093683 3.770280 3.779881 7.588598 8.842476 6.516952 7.136850 5.505570 6.240278 8.706865 9.986949 9.531654 4.994404 1.402075 0.000000 2.824073 3.158534 4.092483 4.362560 3.628437 8.045900 9.205667 7.344759 7.162201 6.538050 6.327944 8.876505 10.119829 10.219256 5.552883 1.404502 2.474520 0.000000 4.131750 5.244804 4.486711 4.907196 4.958681 8.365342 9.470417 7.212540 7.979387 6.410616 7.278015 9.136419 10.697652 10.111224 6.038299 2.407644 1.413454 2.836177 0.000000 4.132899 4.545824 5.215108 5.369100 4.843922 8.777212 9.806578 7.959804 8.001334 7.305782 7.351377 9.296991 10.820276 10.754620 6.501455 2.407262 2.836157 1.410332 2.445083 0.000000 4.670606 5.442714 5.395586 5.616287 5.418680 8.936745 9.941028 7.910684 8.390819 7.263539 7.792998 9.428612 11.104215 10.712490 6.729796 2.797215 2.467606 2.467753 1.418799 1.422147 0.000000 6.188406 6.908859 6.863143 6.989103 6.865930 9.997306 10.861578 8.920828 9.532266 8.429669 9.085694 10.195366 12.079525 11.566047 8.024024 4.315114 3.859779 3.853881 2.555558 2.550316 1.517928 0.000000 7.209605 8.126130 7.374704 4.563577 5.472012 1.115386 2.166093 2.161726 2.163192 2.758261 2.772015 3.520956 2.720679 2.742314 3.249879 7.934092 8.088208 8.664912 8.979310 9.495480 9.653232 10.783411 0.000000 7.165192 8.438519 7.183302 4.461055 5.714304 2.202447 2.841718 1.104718 3.498630 2.171716 4.001821 3.491862 4.253775 2.667624 3.476225 7.378486 7.123838 8.194765 7.748403 8.732091 8.536935 9.465407 2.523788 0.000000 6.250234 7.431777 6.630120 3.634630 4.703552 2.191123 2.912202 1.107953 2.785064 2.181178 3.386512 2.879867 4.343269 3.488479 2.847730 6.231583 6.131385 6.834165 6.656086 7.301557 7.228579 8.137049 3.087209 1.781245 0.000000 6.002304 6.675401 6.816672 3.698397 4.096421 2.188832 2.907576 2.778990 1.107548 3.364065 2.179257 2.844994 3.529178 4.324957 2.836852 6.338624 6.794851 6.627706 7.492380 7.342859 7.757466 8.813033 3.086435 3.797501 2.579719 0.000000 6.808915 7.302550 7.485840 4.560718 4.871426 2.203175 2.829522 3.499151 1.104830 3.986596 2.172259 3.435333 2.686616 4.259807 3.473854 7.540189 8.086842 7.910038 8.954135 8.796118 9.294578 10.443199 2.529891 4.365851 3.801225 1.781090 0.000000 5.588339 6.817509 5.328787 3.080293 4.315620 2.849663 4.274100 2.176510 3.429783 1.111290 2.906839 5.207683 5.234840 4.529696 2.144304 6.324213 6.223147 7.359352 7.222501 8.209699 8.164069 9.369712 2.580509 2.457531 3.085833 4.082881 4.269501 0.000000 4.910682 6.353832 4.739560 2.489631 3.875219 3.534643 4.826034 2.209818 3.956522 1.103349 3.498557 5.272492 6.083058 5.119513 2.145354 5.155608 4.816327 6.194308 5.643076 6.843286 6.615121 7.729605 3.790233 2.542011 2.501107 4.150274 5.010870 1.784781 0.000000 4.436320 4.821491 5.233773 2.714043 2.556736 3.528748 4.800419 3.972437 2.186217 3.520777 1.106108 5.214111 5.102697 6.072808 2.186298 5.423444 6.173458 5.854446 7.222182 6.953507 7.583562 8.908284 3.791481 5.026105 4.169212 2.470757 2.501444 3.922120 4.312255 0.000000 5.289747 5.908503 5.585165 3.175021 3.588890 2.868397 4.285383 3.452814 2.181637 2.912594 1.110454 5.197972 4.534032 5.269962 2.150850 6.442868 6.936783 7.153529 8.068068 8.251633 8.678536 10.014695 2.603769 4.290413 4.107685 3.085743 2.461618 2.810159 3.902641 1.787254 0.000000 9.617289 10.464413 10.250598 7.087913 7.809547 3.556581 2.194567 4.168838 4.159296 5.666510 5.666670 1.106325 2.765659 2.739844 6.083269 9.618738 9.729248 9.871170 10.087579 10.223769 10.334154 11.011590 4.344505 4.299903 3.883495 3.875400 4.277719 6.184462 6.282243 6.241767 6.188815 0.000000 8.207389 9.204327 8.784826 5.686776 6.523788 2.862599 2.214446 2.856658 3.513996 4.314887 4.791309 1.105167 3.510357 2.808190 4.820760 8.067885 8.059673 8.399671 8.381099 8.705660 8.702569 9.391990 3.862098 3.075370 2.274664 3.075216 4.081150 5.022997 4.750075 5.429156 5.477734 1.783163 0.000000 8.140668 8.855692 8.937650 5.774515 6.296804 2.888652 2.215978 3.597824 2.846895 4.853683 4.323690 1.105139 2.788324 3.509347 4.868233 8.196647 8.488947 8.360558 8.928505 8.808622 9.089305 9.882408 3.869598 4.177400 3.188801 2.286318 3.006238 5.520635 5.536850 4.706101 5.020475 1.782701 1.789170 0.000000 9.250476 9.933235 9.608723 6.713656 7.379253 2.764441 2.210806 4.210759 3.350526 5.152161 4.472263 3.506470 1.107172 2.805550 5.420484 9.972369 10.266105 10.502150 11.086041 11.302033 11.588433 12.645438 2.455331 4.421806 4.819598 4.073143 2.882694 5.028728 6.167705 5.171941 4.266020 3.800923 4.383653 3.799021 0.000000 10.201586 10.901974 10.708536 7.631867 8.291367 3.528731 2.198297 4.801262 4.128268 6.074628 5.555953 2.802083 1.106163 2.692125 6.404210 10.657709 10.913244 11.039390 11.549249 11.667253 11.919839 12.816675 3.701851 4.926937 5.080840 4.437990 3.722757 6.190281 6.975112 6.168325 5.638751 2.581246 3.813784 3.177049 1.787493 0.000000 8.863796 9.400319 9.514416 6.476061 6.920183 2.894956 2.223298 4.362003 2.819659 5.384132 4.216383 2.764080 1.104618 3.496474 5.312939 9.426353 9.862577 9.731048 10.584373 10.463261 10.878830 11.875732 3.191091 4.873114 4.601638 3.140755 2.139204 5.598313 6.371409 4.632169 4.376042 3.080082 3.801360 2.565597 1.790469 1.779946 0.000000 9.132024 10.301421 9.284753 6.400206 7.528868 2.904842 2.222079 2.814130 4.354143 4.230581 5.406734 2.747773 3.494073 1.104518 5.319244 9.264434 9.053209 9.919014 9.533062 10.349885 10.175314 10.949458 3.241249 2.157680 3.086044 4.562054 4.871242 4.418520 4.681318 6.367622 5.652359 3.018302 2.574076 3.798780 3.853736 3.691648 4.381931 0.000000 10.327056 11.334465 10.591392 7.593373 8.573226 3.526107 2.198280 4.119776 4.797165 5.546990 6.084469 2.814287 2.679342 1.106226 6.401080 10.583216 10.527415 11.136854 11.046352 11.622302 11.586979 12.372989 3.707916 3.718635 4.418027 5.070790 4.924478 5.631354 6.197224 6.955742 6.212955 2.570856 3.229209 3.809651 3.070283 2.386741 3.691173 1.780523 0.000000 9.377779 10.433422 9.438571 6.640135 7.705109 2.751435 2.211682 3.289471 4.215052 4.419747 5.167434 3.504935 2.820722 1.107159 5.395379 9.852264 9.774671 10.583605 10.464975 11.215506 11.170235 12.106022 2.469930 2.796006 4.000291 4.807137 4.453686 4.221604 5.136152 6.169513 5.069913 3.787031 3.804671 4.384823 2.665017 3.111929 3.861723 1.790171 1.787687 0.000000 2.407329 2.727800 3.331904 2.095511 1.045750 5.252728 6.675840 5.155657 4.159644 4.141986 2.778750 7.001577 7.186326 7.792149 2.674200 3.780640 4.709430 4.353691 5.930166 5.653208 6.346788 7.807197 5.462905 6.142422 5.257212 4.254448 4.660279 4.542182 4.493195 2.172952 3.212716 8.080972 6.965677 6.530502 7.215556 8.259704 6.785103 7.881458 8.769115 7.835765 0.000000 2.922888 4.409304 2.625823 3.577774 3.860143 7.375933 8.697014 6.228343 7.080502 5.072353 6.106968 8.726629 9.867662 9.259340 4.742988 2.171080 1.094213 3.455299 2.199692 3.929958 3.469029 4.753303 7.755996 6.733785 5.995747 6.889485 8.061110 5.652430 4.293590 6.188121 6.674634 9.764194 8.079057 8.621277 10.052273 10.811811 9.840493 8.761476 10.293750 9.396410 4.742661 0.000000 2.934028 2.710208 4.416011 4.612989 3.599352 8.185438 9.338006 7.679303 7.128604 6.898300 6.266553 9.024577 10.105655 10.470332 5.732967 2.175291 3.456394 1.094571 3.930383 2.195256 3.468809 4.744075 8.784263 8.612615 7.209634 6.600932 7.750534 7.685774 6.715005 5.621233 7.067847 10.014016 8.668375 8.401363 10.474630 11.037435 9.611266 10.278354 11.366460 10.828396 4.106281 4.342331 0.000000 4.989368 6.211928 5.073855 5.508668 5.771873 8.736618 9.794231 7.456496 8.530744 6.691572 7.891931 9.466340 11.109304 10.281907 6.553772 3.403323 2.170803 3.931943 1.095766 3.439233 2.178644 2.761251 9.332475 7.849308 6.906354 8.073128 9.555262 7.464051 5.800051 7.961639 8.648164 10.380715 8.628436 9.372281 11.493443 11.923378 11.093036 9.607665 11.206169 10.624482 6.763365 2.530542 5.026113 0.000000 4.992705 5.141856 6.190234 6.230440 5.598842 9.431217 10.369412 8.706952 8.571016 8.164062 8.015402 9.744153 11.322387 11.386989 7.302194 3.404115 3.932463 2.168871 3.438969 1.096316 2.181739 2.750803 10.203844 9.512580 7.985396 7.829053 9.294621 9.101930 7.766645 7.528035 8.954121 10.618803 9.185629 9.172432 11.865361 12.129868 10.890933 11.011439 12.201477 11.911664 6.330634 5.026216 2.525527 4.345912 0.000000 6.675171 7.341632 7.508954 7.213262 7.087967 9.866676 10.599498 8.861126 9.382409 8.549851 9.098782 9.795398 11.793744 11.342320 8.142327 4.827315 4.524495 4.193432 3.309331 2.850175 2.177448 1.105694 10.732279 9.423124 7.985212 8.568450 10.255696 9.555129 7.924278 8.903940 10.091574 10.544769 8.997156 9.440323 12.440437 12.468906 11.556135 10.738082 12.080562 11.968586 8.023150 5.451897 4.965258 3.563663 2.769000 0.000000 6.655665 7.188780 7.335927 7.789942 7.531484 10.976574 11.874028 9.935395 10.435106 9.380353 9.917008 11.212647 13.053094 12.619906 8.889145 4.820030 4.490376 4.215528 3.268086 2.886771 2.175946 1.106126 11.745173 10.509378 9.173294 9.719613 11.313924 10.295460 8.692035 9.661511 10.828242 12.034991 10.438257 10.852257 13.607917 13.807870 12.804502 12.025367 13.434397 13.147516 8.416158 5.400122 4.994851 3.499647 2.838603 1.778627 0.000000 6.678357 7.577323 7.136086 7.287725 7.352911 10.175670 11.017867 8.979925 9.871786 8.499276 9.453414 10.377646 12.320905 11.583598 8.280266 4.835399 4.072800 4.647113 2.661609 3.471813 2.180646 1.102866 10.939376 9.406499 8.210720 9.193789 10.840349 9.407686 7.695877 9.395656 10.352060 11.171750 9.498979 10.177540 12.873080 13.033754 12.212617 10.882686 12.388756 12.105686 8.338845 4.780339 5.624127 2.405492 3.821975 1.785577 1.784450 0.000000 C17H26N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:22,12,13,14,19,20,8,9,10,11,17,18,21,6,15,16,7,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,11.3,12.3,13.3,15.3,16.3,18.2,20.1,21.1/rA:48SO1O1N2NCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s8;s9;s7;s7;s7;s4s10s11;s1;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4051230 0.1029150 0.0913742 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= 17766 NPrTT= 88110 LenC2= 14403 LenP2D= 43562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.38D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 263 263 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1319.10676882169 -1318.61262505840 0.494143763291 -1319.11820336870 -0.505578310302 -1318.25531383137 0.862889537333 -1319.63301303142 -1.377699200053 -1319.73097932605 -0.097966294627 -1319.90796247312 -0.176983147070 -1319.91499070406 -0.007028230942 -1319.92169574716 -0.006705043098 -1319.92246420992 -0.000768462763 -1319.92253712110 -0.000072911178 -1319.92254610122 -0.000008980127 -1319.92297049963 -0.000424398409 -1319.92296772323 0.000002776403 -1319.92297157434 -0.000003851113 -1319.92297164930 -0.000000074961 -1319.92297195578 -0.000000306475 -1319.92297198323 -0.000000027451 -1319.92297198796 -0.000000004727 -1319.92297198870 -0.000000000746 -1319.92297198882 -0.000000000120 -1319.92297198882 0.000000000003 -1319.92297199 22 1.314143530919e+03 -6.937854568757e+03 2.380055993338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945481. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 5.09D+02 1.39D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 3.07D+02 4.14D+00. 144 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 6.51D-01 1.35D-01. 144 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 2.88D-04 1.75D-03. 81 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 3.83D-08 1.99D-05. 7 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 2.57D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 9.54D-16 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 667 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.898 16.005 228.863 -12.390 7.363 202.817 453.164 10.582 415.020 -36.781 19.026 460.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4687.400S 2018-04-13T01:59:16.000+02:00 -88.28713 -18.76258 -18.76074 -14.05651 -14.03526 -9.95555 -9.94961 -9.93815 -9.93206 -9.93095 -9.92432 -9.92402 -9.91687 -9.91382 -9.90606 -9.90558 -9.90200 -9.90183 -9.89624 -9.88351 -9.88306 -9.88267 -7.87886 -5.89882 -5.89687 -5.89590 -0.96967 -0.91974 -0.87492 -0.80491 -0.77950 -0.75099 -0.73011 -0.71050 -0.69806 -0.68362 -0.66028 -0.63618 -0.61705 -0.61657 -0.60276 -0.57175 -0.56198 -0.54871 -0.53464 -0.51542 -0.48172 -0.47906 -0.46177 -0.44526 -0.43867 -0.42300 -0.41616 -0.40511 -0.40197 -0.39862 -0.39658 -0.39168 -0.38857 -0.38830 -0.38720 -0.37437 -0.36263 -0.35451 -0.34769 -0.34265 -0.33847 -0.33554 -0.33146 -0.32741 -0.32346 -0.32042 -0.31948 -0.30848 -0.29873 -0.29560 -0.27402 -0.26754 -0.26631 -0.25764 -0.24773 -0.24683 -0.23873 -0.23740 -0.23461 -0.22358 -0.20025 -0.09695 -0.07218 -0.05723 -0.03968 -0.01848 0.01005 0.02272 0.05892 0.07159 0.07939 0.08525 0.08699 0.09439 0.09717 0.10113 0.10138 0.11108 0.11444 0.12052 0.12408 0.12601 0.12897 0.13977 0.14215 0.14256 0.14375 0.15272 0.15740 0.16107 0.16398 0.16851 0.16883 0.17165 0.17808 0.18078 0.18668 0.18712 0.19056 0.19837 0.20369 0.20509 0.20966 0.21536 0.22008 0.22162 0.23514 0.23596 0.24666 0.25500 0.26618 0.27039 0.27401 0.28154 0.29331 0.29809 0.30524 0.30564 0.30895 0.31681 0.32136 0.32716 0.33018 0.33545 0.33926 0.34398 0.34927 0.35553 0.35935 0.36558 0.37184 0.37638 0.37957 0.38396 0.39272 0.39452 0.39898 0.40098 0.40530 0.40931 0.41674 0.41912 0.42328 0.44097 0.44443 0.45197 0.47107 0.47304 0.48683 0.49540 0.49912 0.50644 0.51603 0.52219 0.53044 0.53454 0.55316 0.57152 0.57838 0.58327 0.59809 0.60610 0.61465 0.61524 0.62731 0.64682 0.65134 0.67828 0.69229 0.70916 0.71498 0.72242 0.74084 0.74350 0.75400 0.78257 0.79717 0.81345 0.82227 0.83561 0.83909 0.87210 0.88093 0.89424 0.91958 0.94231 0.94956 0.95176 0.95972 0.96197 0.97103 0.99560 0.99917 1.01156 1.01449 1.02993 1.03409 1.04068 1.04290 1.05396 1.07587 1.08926 1.09649 1.10023 1.10614 1.12933 1.13870 1.15155 1.15782 1.17849 1.19070 1.20522 1.21586 1.23055 1.25866 1.26111 1.28319 1.30633 1.30911 1.32821 1.33926 1.34858 1.39755 1.42516 1.44703 1.48403 1.50187 1.56788 5.08017 5.08917 5.14639 7.41106 22.27596 22.42169 22.51458 22.52486 22.55647 22.59867 22.61067 22.61791 22.63967 22.64592 22.64905 22.65718 22.68021 22.68596 22.70030 22.70859 22.76281 31.40687 31.51626 41.43678 41.44976 191.65223 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 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.957583 -0.544276 -0.517498 -0.000307 -0.501427 0.027404 0.331880 -0.480253 -0.471830 -0.522788 -0.557752 -0.756482 -0.743408 -0.746590 0.180735 -0.036456 -0.228569 -0.243907 -0.397016 -0.332851 0.454143 -0.800402 0.175224 0.222520 0.215177 0.219679 0.221599 0.210977 0.238791 0.219251 0.226306 0.210984 0.220672 0.220295 0.210417 0.211311 0.214715 0.217787 0.210668 0.210961 0.298217 0.287081 0.281222 0.242770 0.241442 0.235065 0.238522 0.228414 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 S O O N N C C C C C C C C C C C C C C C C C 0.957583 -0.544276 -0.517498 -0.000307 -0.203210 0.202628 0.331880 -0.042556 -0.030552 -0.073019 -0.112194 -0.104532 -0.106965 -0.107174 0.180735 -0.036456 0.058512 0.037314 -0.154246 -0.091409 0.454143 -0.098401 0.00000 -1.35923179e+00 2.06322568e+00 -3.62899241e-01 3.00897901e+02 1.60053389e+01 2.28862997e+02 -1.23898035e+01 7.36332569e+00 2.02816787e+02 -0.5221 -0.0020 -0.0016 -0.0011 8.5087 10.4041 14.4479 24.3510 24.9630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6604 23.9569 24.3999 29.2081 33.3538 44.4779 65.3610 85.8024 106.0751 129.5569 136.8413 156.6831 182.4036 191.5445 211.8617 224.2513 234.0925 242.8711 257.8250 269.4695 282.0878 297.8534 317.5537 324.0672 346.3739 361.6764 375.1661 387.3093 397.2646 408.2299 417.3252 424.6648 433.6627 457.4175 476.3289 509.7163 515.8244 553.4501 585.0248 622.3636 624.2959 709.7474 717.4002 757.0713 777.6625 779.2623 807.1850 819.1334 828.1548 843.1387 848.8333 916.7012 920.5850 923.7660 927.5785 936.3044 946.1627 949.5796 957.8314 964.4447 982.6880 987.9606 998.6004 1001.7734 1016.8048 1021.6322 1043.3795 1050.3474 1056.9784 1088.7318 1096.3878 1117.1484 1118.9818 1171.7998 1184.3370 1184.9014 1217.8889 1225.2967 1227.4749 1238.8791 1257.6611 1284.1669 1288.3347 1289.6524 1297.4939 1301.4630 1324.4638 1329.2737 1347.1912 1363.8436 1375.6714 1376.6232 1382.0807 1392.7506 1402.3034 1402.5145 1447.1429 1455.9689 1458.7107 1463.7646 1466.3279 1469.5051 1471.0069 1471.9477 1474.8979 1475.9800 1487.7989 1490.3243 1498.1133 1596.0623 1598.4505 1607.0738 2918.0409 2955.8912 2961.8322 2966.9019 2970.3342 2976.3946 2982.3729 2984.7533 2991.4056 3036.8729 3050.1057 3055.2545 3057.8438 3061.5846 3063.0596 3067.1684 3068.5978 3069.9503 3075.5452 3076.8189 3092.0563 3134.2838 3139.1463 3164.1343 3170.0898 3233.0181 3.8401 3.2368 1.1589 3.4749 3.3812 2.7496 6.0291 5.1626 4.5832 5.9551 3.5952 3.7665 1.5086 3.3864 3.4746 5.9298 1.5710 1.4165 1.0778 3.8635 3.5566 4.1809 2.3429 2.4195 2.3521 2.6241 2.6361 3.5607 4.7453 2.8723 4.1356 4.3873 2.7318 2.4655 3.1821 3.0108 2.4972 3.1588 5.3181 6.7522 3.7883 3.2549 3.6232 2.6360 4.9486 1.5470 6.0956 2.8007 1.3941 2.2137 1.2526 2.0200 1.3915 1.7265 1.8568 1.2191 6.3475 2.8174 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