Gaussian 09 GINC-KIMIK2024 CBGUSER 000033295 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.43659999999977 0 1 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,17,18,21,22,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:13.3,14.3,19.1,20.1/rA:48SSS1S1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s7s15;s8s16;s5;s6;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13848.inp" -scrdir="/scratch/" chk=000033295.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000033295 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 32 32 32 14 14 14 14 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 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 2 21 22 21 22 11 15 19 12 16 20 13 17 21 14 18 22 11 13 23 24 12 14 25 26 27 28 29 30 31 32 33 34 17 35 36 18 37 38 39 40 41 42 43 44 45 46 47 48 2.061 1.7516 1.7518 1.667 1.6672 1.4705 1.4697 1.4672 1.4706 1.4697 1.4671 1.4548 1.4567 1.3612 1.4548 1.4566 1.3612 1.5312 1.5249 1.0974 1.0979 1.5312 1.5249 1.0979 1.0975 1.0982 1.0977 1.0975 1.0982 1.0977 1.097 1.0973 1.0975 1.5292 1.097 1.0979 1.5292 1.0979 1.097 1.097 1.0957 1.0956 1.0971 1.0959 1.0961 1.0958 1.0957 1.0962 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 1 11 11 15 12 12 16 13 13 17 14 14 18 11 11 11 13 13 23 12 12 12 14 14 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 9 9 31 8 8 8 10 10 33 5 5 5 17 17 35 6 6 6 18 18 37 7 7 7 15 15 39 8 8 8 16 16 41 5 5 5 43 43 44 6 6 6 46 46 47 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 21 22 15 19 19 16 20 20 17 21 21 18 22 22 13 23 24 23 24 24 14 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 3 7 7 4 8 8 101.4434 101.4375 113.8816 109.7532 109.5104 113.8747 109.7638 109.5179 120.117 119.4678 120.4075 120.1097 119.4703 120.4121 114.2238 110.0921 108.4647 110.5277 107.5997 105.5117 114.2433 108.4736 110.0889 107.6127 110.4906 105.5104 113.151 108.1709 111.5533 106.0505 110.9426 106.5602 113.1369 111.5606 108.1608 110.9516 106.0532 106.5657 116.4095 108.9765 108.058 108.1462 107.0175 107.9409 116.4065 108.0136 109.1417 107.2139 107.6811 108.1114 113.8672 110.5098 107.7867 111.1419 106.316 106.8294 113.8654 107.7831 110.5046 106.3137 111.1532 106.8309 111.7609 108.5998 110.7465 111.4852 109.369 104.6561 111.7485 110.7707 108.6158 109.3151 111.4742 104.6974 110.7338 112.0561 110.7003 108.4285 106.2972 108.4164 110.7053 112.0532 110.7337 108.4139 106.2984 108.4278 124.0253 113.1671 122.7817 124.0155 113.184 122.7763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 2 2 1 1 15 15 15 19 19 19 11 11 11 19 19 19 11 11 11 15 15 15 16 16 16 20 20 20 12 12 12 20 20 20 12 12 12 16 16 16 17 17 17 21 21 21 13 13 13 21 21 21 13 13 17 17 18 18 18 22 22 22 14 14 14 22 22 22 14 14 18 18 13 13 13 23 23 23 24 24 24 11 11 11 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 21 21 22 22 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 3 7 4 8 9 27 28 9 27 28 17 35 36 17 35 36 43 44 45 43 44 45 10 29 30 10 29 30 18 37 38 18 37 38 46 47 48 46 47 48 9 31 32 9 31 32 15 39 40 15 39 40 1 3 1 3 10 33 34 10 33 34 16 41 42 16 41 42 2 4 2 4 5 27 28 5 27 28 5 27 28 7 31 32 7 31 32 7 31 32 6 29 30 6 29 30 6 29 30 8 33 34 8 33 34 8 33 34 7 39 40 7 39 40 7 39 40 8 41 42 8 41 42 8 41 42 90.0002 -88.1922 89.9983 61.7453 -120.002 -70.5948 172.2227 55.3392 166.2384 49.0559 -67.8275 63.9068 -62.0103 -178.4108 -172.7943 61.2887 -55.1119 -176.5538 62.2431 -58.9211 57.742 -63.4611 175.3747 70.6528 -55.288 -172.1763 -166.1674 67.8918 -48.9965 -63.9117 178.4122 62.0149 172.7746 55.0986 -61.2988 58.9194 -62.2431 176.5566 -175.3726 63.4649 -57.7353 -19.581 -142.1616 100.7908 161.4242 38.8436 -78.204 78.2962 -45.1006 -159.4909 -102.7186 133.8847 19.4944 31.7823 -150.0014 -147.2095 31.0068 19.7737 -100.8179 141.8667 -161.2456 78.1629 -39.1525 -78.3933 159.4544 44.9925 102.6356 -19.5166 -133.9786 -28.274 150.0035 150.7036 -31.0189 85.8672 -155.7123 -40.3925 -39.1632 79.2573 -165.4229 -154.1469 -35.7264 79.5934 -52.8982 70.1151 -173.8249 71.9012 -165.0855 -49.0255 -173.3673 -50.354 65.706 -85.8632 40.4025 155.7348 154.1156 -79.6187 35.7135 39.1299 165.3956 -79.2721 52.7509 173.7683 -70.1061 173.2529 -65.7298 50.3959 -72.0292 48.9881 165.1138 -81.1954 40.5535 155.8054 44.3877 166.1365 -78.6116 160.2776 -77.9736 37.2783 81.1621 -155.8543 -40.5908 -160.3178 -37.3342 77.9292 -44.4218 78.5618 -166.1747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 288 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= 20100 NPrTT= 95802 LenC2= 15963 LenP2D= 46384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.87D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00543 0.00718 0.00729 0.00760 0.00803 0.00882 0.00929 0.01060 0.01088 0.01128 0.01418 0.01439 0.01657 0.02027 0.02045 0.02270 0.02639 0.02726 0.02818 0.03376 0.03426 0.03748 0.04036 0.04108 0.04249 0.04669 0.04741 0.04934 0.05016 0.05165 0.05168 0.05310 0.05360 0.05424 0.05663 0.05724 0.06130 0.06246 0.06575 0.06590 0.07017 0.07023 0.07489 0.07499 0.07846 0.07874 0.08195 0.08220 0.08842 0.08880 0.09150 0.09180 0.09436 0.09484 0.09500 0.09579 0.09610 0.09625 0.09853 0.10253 0.12633 0.12730 0.12944 0.13070 0.14487 0.14543 0.15740 0.15941 0.15979 0.16001 0.16005 0.16019 0.16081 0.16398 0.16601 0.17710 0.17800 0.18483 0.19685 0.21033 0.21603 0.22407 0.22902 0.23096 0.24530 0.25222 0.26336 0.27092 0.27979 0.28109 0.29112 0.29228 0.29502 0.29650 0.30510 0.33082 0.33608 0.33864 0.33884 0.33891 0.33911 0.33916 0.33930 0.33940 0.33947 0.33954 0.33966 0.33974 0.33992 0.34001 0.34013 0.34028 0.34056 0.34097 0.34115 0.34131 0.34144 0.34144 0.34149 0.34159 0.34195 0.34201 0.34632 0.35034 0.35204 0.36022 0.36078 0.36497 0.36950 0.37403 0.37904 0.39798 0.40165 0.48589 0.55116 0.57797 0.77160 RFO step: Lambda=-1.40233283D-07. 1 2 3 0.00211965 0.00000196 0.00000000 0.00000138 0.00000108 0.00000108 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 A92 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 4.68111 3.44771 3.45439 3.26507 3.26302 2.80881 2.79803 2.79606 2.80771 2.79635 2.79451 2.82057 2.81098 2.58152 2.82474 2.81405 2.56172 2.92384 2.91642 2.08841 2.09273 2.92264 2.91073 2.09254 2.08765 2.08921 2.11813 2.12106 2.08965 2.08861 2.09135 2.08845 2.08795 2.91819 2.11279 2.09200 2.91652 2.09161 2.11514 2.08539 2.08677 2.08484 2.08410 2.08798 2.11359 2.08714 2.08720 2.11445 2.08783 1.95142 2.01812 1.99503 1.95659 1.93748 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-2.80084 -0.72297 1.35749 -0.78957 1.28829 -2.91443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000016 0.007438 0.002119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.189282e-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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 2 21 22 21 22 11 15 19 12 16 20 13 17 21 14 18 22 11 13 23 24 12 14 25 26 27 28 29 30 31 32 33 34 17 35 36 18 37 38 39 40 41 42 43 44 45 46 47 48 2.4771 1.8244 1.828 1.7278 1.7267 1.4864 1.4807 1.4796 1.4858 1.4798 1.4788 1.4926 1.4875 1.3661 1.4948 1.4891 1.3556 1.5472 1.5433 1.1051 1.1074 1.5466 1.5403 1.1073 1.1047 1.1056 1.1209 1.1224 1.1058 1.1052 1.1067 1.1052 1.1049 1.5442 1.118 1.107 1.5434 1.1068 1.1193 1.1035 1.1043 1.1033 1.1029 1.1049 1.1185 1.1045 1.1045 1.1189 1.1048 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 1 11 11 15 12 12 16 13 13 17 14 14 18 11 11 11 13 13 23 12 12 12 14 14 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 9 9 31 8 8 8 10 10 33 5 5 5 17 17 35 6 6 6 18 18 37 7 7 7 15 15 39 8 8 8 16 16 41 5 5 5 43 43 44 6 6 6 46 46 47 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 21 22 15 19 19 16 20 20 17 21 21 18 22 22 13 23 24 23 24 24 14 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 3 7 7 4 8 8 111.8079 115.6298 114.3067 112.1046 111.0094 114.577 111.9982 111.2333 117.7218 122.8943 119.1329 118.2486 122.6436 118.9613 115.7667 107.8813 109.0722 111.6686 105.5647 106.4702 115.8285 109.058 108.4269 104.8521 111.8838 106.307 112.7818 106.6757 112.1585 108.3153 109.8238 106.7868 113.3772 112.0169 106.5499 109.5575 108.2803 106.733 113.6132 106.7261 109.7558 109.7432 109.9448 106.7921 113.965 110.0061 106.9773 109.975 108.8395 106.7823 113.5477 112.8482 107.4958 107.9082 107.7087 107.0208 113.4813 107.3527 112.8952 107.7327 108.1392 106.9185 113.235 108.6704 107.07 110.0356 108.47 109.2617 113.2095 107.063 108.6738 109.0233 109.9301 108.8241 109.5916 113.5512 109.6737 107.8077 107.9509 108.0999 109.6664 113.5791 109.6454 108.0186 107.9408 107.8217 112.638 121.7666 125.5401 107.6617 125.3708 126.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 2 2 1 1 15 15 15 19 19 19 11 11 11 19 19 19 11 11 11 15 15 15 16 16 16 20 20 20 12 12 12 20 20 20 12 12 12 16 16 16 17 17 17 21 21 21 13 13 13 21 21 21 13 13 17 17 18 18 18 22 22 22 14 14 14 22 22 22 14 14 18 18 13 13 13 23 23 23 24 24 24 11 11 11 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 21 21 22 22 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 3 7 4 8 9 27 28 9 27 28 17 35 36 17 35 36 43 44 45 43 44 45 10 29 30 10 29 30 18 37 38 18 37 38 46 47 48 46 47 48 9 31 32 9 31 32 15 39 40 15 39 40 1 3 1 3 10 33 34 10 33 34 16 41 42 16 41 42 2 4 2 4 5 27 28 5 27 28 5 27 28 7 31 32 7 31 32 7 31 32 6 29 30 6 29 30 6 29 30 8 33 34 8 33 34 8 33 34 7 39 40 7 39 40 7 39 40 8 41 42 8 41 42 8 41 88.6367 -141.4996 41.0641 159.5848 -22.2144 -71.2855 169.924 53.339 161.2663 42.4758 -74.1092 59.1215 -64.0817 178.1519 -172.8711 63.9257 -53.8407 -174.5755 64.8106 -56.2373 56.2343 -64.3796 174.5725 68.7428 -55.8801 -172.2487 -163.3574 72.0197 -44.349 -60.033 -178.9575 63.4664 171.6806 52.7561 -64.82 55.8297 -65.1274 174.1835 -174.5116 64.5312 -56.1579 -28.655 -149.7415 94.8889 145.5326 24.446 -90.9236 85.2506 -37.3396 -155.245 -89.1627 148.2471 30.3417 9.6937 -167.3982 -176.197 6.7111 22.1782 -101.8557 142.5221 -153.3725 82.5936 -33.0286 -82.0299 157.7982 40.4104 93.6885 -26.4835 -143.8712 -9.8767 167.9782 174.603 -7.5421 88.9815 -153.1874 -36.9102 -36.931 80.9 -162.8228 -152.1928 -34.3618 81.9154 -47.5957 71.7851 -171.0364 76.3672 -164.252 -47.0735 -168.3328 -48.9521 68.2265 -87.9797 37.9627 154.0112 154.0832 -79.9743 36.0741 38.7285 164.671 -79.2806 52.3773 176.428 -66.9165 172.6199 -63.3295 53.326 -72.5731 51.4775 168.133 -78.5054 43.3236 162.7964 47.3653 169.1943 -71.333 162.5862 -75.5849 43.8879 80.836 -160.1158 -40.9026 -160.4579 -41.4096 77.8036 -45.2271 73.8211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.43659999999977 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,17,18,21,22,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:13.3,14.3,19.1,20.1/rA:48SSS1S1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s7s15;s8s16;s5;s6;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.061015 0.000000 3.019105 3.921995 0.000000 3.593714 3.019233 4.769050 0.000000 5.726104 6.695895 4.919034 8.963488 0.000000 7.099015 5.708242 6.514290 4.916799 10.471448 0.000000 2.607115 3.593763 2.662491 5.818127 3.190084 7.965803 0.000000 3.929925 2.607464 4.006648 2.662557 7.916270 3.189416 5.052037 0.000000 4.419801 5.462227 5.070603 7.945829 2.505440 10.338915 2.532887 7.391057 0.000000 6.011925 4.398139 5.610059 5.069661 8.650807 2.505312 6.343568 2.532815 8.488965 0.000000 5.244896 6.485776 5.108451 8.727775 1.470460 10.909155 3.048619 8.089902 1.531193 9.153779 0.000000 6.887096 5.209524 6.646567 5.105440 10.090433 1.470595 7.618192 3.047671 9.821970 1.531151 10.525712 0.000000 2.894909 4.076080 3.939603 6.434122 3.312277 9.108890 1.454837 6.057298 1.524937 7.433602 2.566334 8.668617 0.000000 4.540018 2.873776 4.611706 3.939742 7.734103 3.312344 5.122288 1.454850 7.274763 1.524888 8.045620 2.566540 6.113012 0.000000 4.992855 5.853469 3.639517 7.918908 1.469696 9.145037 2.472289 6.714244 3.105841 7.448311 2.464167 8.861639 3.233899 6.594867 0.000000 6.142764 4.985229 5.706945 3.637779 10.051524 1.469691 7.339920 2.471988 9.772378 3.106137 10.338217 2.464178 8.434200 3.234390 8.728609 0.000000 3.917133 4.443473 3.087171 6.749573 2.513430 8.010980 1.456691 5.440915 2.900494 6.185369 3.051572 7.600672 2.522942 5.224241 1.529234 7.614238 0.000000 4.850410 3.933606 4.184363 3.087257 8.568478 2.513338 5.875821 1.456618 8.348988 2.900890 8.848393 3.051489 7.023727 2.522797 7.241934 1.529160 6.164986 0.000000 6.978475 8.058386 5.804081 10.153865 1.467230 11.516045 4.504583 9.104075 3.776511 9.786511 2.402780 11.226207 4.654972 8.965805 2.398570 11.106581 3.788722 9.612091 0.000000 8.381541 6.952063 7.898426 5.801452 11.938364 1.467123 9.401000 4.504068 11.767606 3.776293 12.363131 2.402960 10.512452 4.655438 10.608694 2.398590 9.476209 3.788591 12.976842 0.000000 1.751640 2.957792 1.667011 4.638909 4.354222 7.085967 1.361171 4.118979 3.767424 5.808227 4.207250 6.923562 2.432627 4.530613 3.389325 6.292342 2.445796 4.812472 5.525992 8.485601 0.000000 2.957767 1.751773 3.934588 1.667177 7.792867 4.352859 4.693430 1.361152 6.900533 3.766931 7.717075 4.205242 5.458783 2.432653 6.722160 3.388367 5.428531 2.445772 9.040305 5.524598 3.672954 0.000000 4.910311 5.562650 5.519027 8.280763 2.628896 10.271678 2.908513 7.444867 1.097403 8.237144 2.168717 9.624082 2.168724 7.113144 3.262213 9.849697 2.882438 8.475792 3.957171 11.698941 4.232568 7.076870 0.000000 4.862365 5.986516 5.926837 8.420379 3.388780 11.158998 3.431047 8.126399 1.097923 9.334596 2.148228 10.618643 2.131513 8.054446 4.151590 10.535866 3.979982 9.140976 4.475463 12.563086 4.531292 7.498210 1.747619 0.000000 6.547848 4.831098 6.280800 5.925697 8.742664 3.388652 6.642431 3.430969 8.576795 1.097858 9.298085 2.148259 7.653419 2.131591 7.637678 4.151834 6.347966 3.980312 9.897930 4.475238 6.312555 4.530721 8.188125 9.414075 0.000000 6.251914 4.910178 5.293184 5.519207 8.367107 2.628434 6.294071 2.908935 8.515943 1.097514 9.004818 2.168724 7.520305 2.168297 7.082733 3.262345 5.972513 2.883066 9.388153 3.956304 5.761518 4.233069 8.289788 9.438325 1.747642 0.000000 6.204229 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5.998252 2.884583 5.357713 3.035053 5.791380 2.550700 4.929295 1.544237 7.507650 0.000000 5.329680 4.196848 6.483456 3.120331 9.578497 2.528164 6.443522 1.489133 8.154367 2.874766 9.262099 3.045865 6.724491 2.561049 8.730433 1.543356 7.281787 0.000000 6.830929 8.085498 5.823874 10.701642 1.479609 11.002831 4.571096 9.601146 3.820946 9.157376 2.460412 9.612921 4.783349 8.619050 2.439766 11.265703 3.833940 10.977539 0.000000 7.981059 6.971524 8.082943 5.981258 10.353200 1.478789 7.811779 4.592742 9.310351 3.829572 10.453760 2.457713 8.234445 4.772281 9.489406 2.441629 7.983463 3.831902 11.731427 0.000000 1.824448 3.580878 1.727801 6.170819 4.256829 6.597223 1.366082 4.531997 3.758682 4.431226 4.061486 5.388159 2.511709 3.502074 3.318933 6.633338 2.461181 5.934152 5.432872 7.754279 0.000000 3.659931 1.827985 5.686537 1.726714 8.027028 4.317448 4.937588 1.355603 6.246492 3.780005 7.418823 4.165362 4.815554 2.501622 7.439987 3.349402 6.089447 2.451558 9.433510 5.510360 4.584821 0.000000 5.331276 5.359737 5.612295 7.496309 2.596517 8.377263 2.960002 6.983362 1.105141 7.155424 2.159930 7.222392 2.205138 6.444836 3.243283 8.361137 2.863234 8.291682 3.916839 8.983438 4.305139 6.561595 0.000000 5.010891 4.894276 6.058558 7.163438 3.418222 9.082514 3.436787 7.122800 1.107423 7.826239 2.177170 8.058925 2.127288 6.809880 4.202873 8.799259 3.972062 8.508412 4.528986 9.832345 4.530413 6.415325 1.772482 0.000000 4.652239 5.150595 3.734111 6.108613 7.247695 3.429520 4.556375 3.438348 6.861057 1.107323 7.506918 2.176357 5.624237 2.114958 6.025205 4.192677 4.728219 3.961376 8.461224 4.544423 4.019076 4.552942 6.861642 7.671217 0.000000 5.290006 5.389163 5.025149 5.615738 8.837750 2.627763 5.912210 2.937258 8.157991 1.104738 8.929585 2.166231 6.786998 2.204865 7.665836 3.248990 6.337299 2.840606 10.089934 3.955926 5.220157 4.277395 8.227403 8.837193 1.770191 0.000000 6.041285 6.722909 6.210786 9.258042 2.091557 10.602290 4.104359 8.781048 2.165933 9.006923 1.105564 9.384674 3.495573 8.146248 3.402873 10.545205 4.070040 10.211559 2.535867 11.364905 5.140223 8.276300 2.617107 2.339924 8.584474 9.996907 0.000000 4.530167 5.692899 4.713066 8.448942 2.173093 9.794316 3.003211 7.712342 2.196934 7.935535 1.120866 8.566576 2.729608 6.985767 2.751177 9.722664 3.343329 9.182987 2.873705 10.736844 3.705822 7.287099 3.078144 2.671582 7.493500 8.836935 1.787288 0.000000 5.506137 4.800125 5.551965 4.953824 7.547192 2.172024 4.969976 3.095324 6.543621 2.194081 7.625007 1.122416 5.453883 2.730265 6.699905 2.771873 5.173386 3.394887 8.942286 2.852335 5.029308 3.887914 6.283325 7.152726 2.654212 3.084668 8.565534 7.893455 0.000000 6.526172 6.266700 5.905274 6.381206 8.452305 2.089572 6.027655 4.146758 7.881891 2.165091 8.767479 1.105795 6.815462 3.495491 7.397994 3.405788 5.982103 4.068137 9.734856 2.543520 5.895311 5.251013 7.596145 8.619815 2.346603 2.611719 9.760290 9.000241 1.788097 0.000000 2.647260 3.035945 4.261436 5.767244 4.006361 7.763500 2.097354 5.331798 2.180768 6.169367 2.970143 6.760963 1.105245 4.948896 3.993667 7.420835 3.394871 6.805371 5.241450 8.788583 2.596375 4.699849 3.098051 2.379843 6.064976 7.058022 3.749326 2.695314 6.074330 7.446266 0.000000 3.444112 2.916398 4.685352 5.112050 4.257146 6.601844 2.137577 4.678078 2.184439 5.404025 3.551516 5.622513 1.106693 4.385443 4.184045 6.321377 3.098220 6.040378 5.695200 7.439440 3.040345 4.122371 2.470902 2.513235 5.395916 6.414790 4.323325 3.798142 4.756835 6.283907 1.775692 0.000000 2.855154 3.405387 3.450837 4.643218 7.365197 4.293848 4.214681 2.141524 6.474775 2.181036 7.172435 3.552418 4.978311 1.105162 6.316807 4.213059 5.103107 3.162819 8.609431 5.720498 3.255714 2.976104 6.831260 7.058639 2.464500 2.496080 8.224489 6.877618 3.785407 4.313671 4.967293 4.795457 0.000000 2.901011 2.827589 3.516030 4.273679 6.256845 3.938382 3.130470 2.102304 5.162908 2.166201 6.075809 2.915386 3.740466 1.104895 5.357283 3.906092 3.937283 3.376272 7.626806 5.151899 2.733618 2.625375 5.341486 5.767575 2.378770 3.094078 7.097106 6.024330 2.620658 3.713181 4.032504 3.347480 1.774069 0.000000 4.594880 6.318324 3.068833 8.985333 2.174379 8.971336 2.674913 7.441780 3.663966 6.828148 2.839031 7.572199 3.630804 6.294880 1.118041 9.269019 2.167134 8.794641 2.774457 9.901709 3.028497 7.489468 4.038871 4.640936 6.081893 7.649790 3.761321 2.637459 7.114229 7.744137 3.996037 4.580787 6.110202 5.442890 0.000000 5.893238 7.255738 4.089471 9.676880 2.098435 8.977105 3.438210 8.045032 4.087191 7.066080 3.419158 7.517337 4.355332 6.848788 1.107038 9.478903 2.156433 9.283816 2.606856 9.680949 4.133203 8.212476 3.970882 5.151418 6.232242 7.954369 4.182495 3.767550 6.995082 7.477388 5.067248 5.082363 6.891160 5.950176 1.788897 0.000000 7.323058 5.915196 8.255248 4.150524 10.929427 2.095658 7.986952 3.433913 9.467361 4.088524 10.699955 3.419154 8.185313 4.348039 10.135456 1.106834 8.612565 2.155831 12.365919 2.598958 7.706157 4.138263 9.395788 9.793399 5.154371 3.997413 11.600972 10.791871 3.777198 4.179570 8.435175 7.341759 5.141018 4.989256 10.371991 10.577883 0.000000 6.262107 4.650033 7.330455 3.229014 9.406472 2.175141 6.580859 2.664165 7.821048 3.631946 9.123644 2.839204 6.622101 3.570237 8.746744 1.119283 7.213097 2.170334 10.868223 2.785697 6.517936 3.080288 7.705766 8.110355 4.607805 4.027066 9.975558 9.297810 2.653841 3.775590 6.948787 5.705058 4.555905 3.854684 9.077411 9.244352 1.788553 0.000000 4.858811 5.389261 4.111685 7.491941 2.681271 7.082089 2.116944 6.169454 2.702119 5.590390 3.176273 5.730150 2.658749 5.243398 2.184067 7.409820 1.103539 7.387405 4.055024 7.713628 3.304190 6.200373 2.274543 3.742072 5.057921 6.641345 4.066657 3.790465 4.955983 5.890291 3.698617 2.922728 5.624199 4.196128 3.083625 2.597295 8.495493 6.989345 0.000000 4.333382 5.487973 2.630209 7.664651 3.440040 6.663888 2.096766 5.784850 3.964532 4.710641 4.094507 5.211725 3.416592 4.540612 2.164385 7.162694 1.104270 6.959202 4.574673 7.472523 2.549140 6.120685 3.897055 5.035567 3.930466 5.630773 5.133377 4.295272 4.756674 5.272407 4.184348 3.816805 4.688703 3.684155 2.554136 2.365080 8.260079 7.012824 1.800335 0.000000 5.727893 4.316203 7.258145 2.618979 10.262160 3.435873 7.109757 2.097333 8.654838 3.953251 9.810771 4.110062 7.221987 3.430733 9.499259 2.170049 8.074248 1.103251 11.668799 4.572342 6.591928 2.525283 8.856213 8.886367 5.023058 3.863557 10.713756 9.687997 4.362940 5.134635 7.178549 6.503981 3.885242 4.180870 9.533356 10.127306 2.359634 2.582615 8.174240 7.845073 0.000000 5.566488 4.878810 6.389934 4.105237 9.958621 2.661665 6.806941 2.117895 8.750842 2.682620 9.738326 3.157429 7.286362 2.689149 8.981741 2.181432 7.582477 1.102858 11.305488 4.035887 6.129504 3.277725 8.916455 9.191359 3.720363 2.237353 10.737602 9.594687 3.809490 4.023354 7.351357 6.719433 3.031354 3.708321 8.958579 9.470755 2.610734 3.081856 7.800176 7.125018 1.794059 0.000000 7.468361 8.770268 6.069366 11.316441 2.122836 11.148085 5.081517 10.028448 4.613739 9.313802 3.411656 9.716172 5.496422 8.950643 2.657747 11.548881 4.069163 11.345032 1.104909 11.802499 5.914071 9.987981 4.518552 5.413984 8.531655 10.230095 3.556153 3.872552 9.086944 9.712365 6.068854 6.339534 8.969217 7.984309 3.091235 2.339032 12.649170 11.195237 4.242092 4.613172 12.109903 11.618360 0.000000 6.699435 8.212632 5.664764 10.948293 2.182359 11.408629 4.793481 9.801480 4.312856 9.401825 2.815157 10.019794 5.089799 8.791119 2.788328 11.636465 4.260504 11.208794 1.118464 12.243955 5.419578 9.632361 4.647820 4.967711 8.687831 10.269178 2.928471 2.783636 9.426763 10.179840 5.344593 6.106317 8.640742 7.859473 2.658329 3.050820 12.739583 11.303694 4.718367 4.925425 11.872771 11.474371 1.796569 0.000000 7.525977 8.575101 6.808452 11.142620 2.123542 11.710939 5.282052 10.270812 3.999511 9.985448 2.682885 10.357932 5.214061 9.389364 3.395517 11.907124 4.640153 11.659261 1.104469 12.389313 6.246641 9.992154 4.038489 4.487044 9.348531 10.953834 2.282373 3.236500 9.610923 10.512015 5.642641 6.070278 9.431732 8.358759 3.799142 3.600991 12.995338 11.426018 4.680292 5.480109 12.302914 12.062608 1.786868 1.799548 0.000000 8.437101 7.691656 8.151173 6.965935 10.460822 2.122760 8.075884 5.308027 9.669514 4.016013 10.713697 2.676547 8.648398 5.211909 9.520027 3.396361 8.068868 4.635637 11.779432 1.104501 8.017634 6.329312 9.287863 10.285673 4.514118 4.085360 11.644407 11.022520 3.203460 2.282568 9.272273 7.934929 6.098220 5.569496 9.945966 9.587768 3.594916 3.808168 7.811602 7.446500 5.472097 4.653896 11.748788 12.303977 12.479677 0.000000 8.059347 6.859919 8.277507 5.868402 10.009822 2.182330 7.634571 4.820342 8.862714 4.311740 10.080900 2.815297 7.906496 5.062142 9.276917 2.792942 7.764455 4.267508 11.406641 1.118919 7.765745 5.523870 8.448558 9.329063 4.970462 4.676309 10.927371 10.458980 2.759316 2.951846 8.527697 7.037901 6.103558 5.226901 9.793319 9.483154 3.041177 2.673621 7.352601 7.370701 4.941660 4.707067 11.493182 11.997282 11.985604 1.799017 0.000000 8.721845 7.571699 8.994105 6.198794 11.390675 2.122742 8.769802 5.094047 10.246510 4.625521 11.430465 3.409560 9.133895 5.490493 10.538444 2.660893 9.022997 4.062902 12.783380 1.104830 8.654842 5.967865 9.948985 10.710449 5.433321 4.563486 12.333497 11.685599 3.857713 3.557526 9.623143 8.301825 6.384464 5.983897 10.922249 10.758993 2.332558 3.106544 8.764928 8.526215 4.600908 4.226354 12.880307 13.280522 13.431550 1.786715 1.797034 0.000000 0.3097265 0.1055796 0.0954647 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= 283 283 283 283 284 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 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= 20100 NPrTT= 95802 LenC2= 16337 LenP2D= 47531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.83D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 288 288 288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2358.53482428662 -2358.57290272015 -0.038078433521 -2358.57645169538 -0.003548975238 -2357.34481392732 1.231637768068 -2358.81336487188 -1.468550944561 -2358.83883332006 -0.025468448179 -2358.86396592018 -0.025132600127 -2358.86671502058 -0.002749100399 -2358.86757570784 -0.000860687257 -2358.86777284093 -0.000197133095 -2358.86777936743 -0.000006526498 -2358.86778747611 -0.000008108679 -2358.86808156545 -0.000294089341 -2358.86808500876 -0.000003443312 -2358.86808320307 0.000001805699 -2358.86808535902 -0.000002155954 -2358.86808561332 -0.000000254302 -2358.86808561906 -0.000000005736 -2358.86808561972 -0.000000000668 -2358.86808561963 0.000000000099 -2358.86808561968 -0.000000000054 -2358.86808562 21 2.352664033851e+03 -1.071716895001e+04 3.431037322688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. -9.40686707e-01 -1.67664986e+00 1.21925916e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 7 7 7 7 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 -0.024026056 0.079000488 -0.037894141 0.001143668 -0.008801218 0.080133546 0.016919515 -0.012535617 -0.020812125 0.002685010 0.022612061 -0.015941802 -0.005552529 -0.005399778 0.005980367 0.003749177 -0.008918385 -0.002645656 0.005029963 -0.009390408 0.002033541 -0.001612875 -0.001841562 -0.007642407 0.001775693 -0.004821555 -0.003585885 0.002248604 0.002612927 -0.004462147 -0.004537561 -0.002383447 0.015197150 -0.003720772 -0.015295874 -0.002853251 -0.006432544 0.014168396 0.020962027 -0.012617320 -0.016335998 0.009603251 -0.000530058 -0.012312554 0.009683139 -0.000169394 -0.009641874 -0.011873812 -0.008397177 -0.004331840 -0.004042466 0.010815539 -0.000762502 -0.001039232 -0.003290981 -0.006660736 0.006632063 0.001675569 -0.008297015 -0.005117851 -0.016817914 -0.032413578 -0.003253235 0.035602063 -0.008594171 -0.020859087 -0.001704327 -0.005997378 0.002175983 -0.000039526 0.006744957 0.000585009 -0.003220464 0.000179314 0.006156760 0.002745923 -0.003282628 -0.004749496 -0.006219719 -0.003655649 -0.001227914 0.002514437 0.008641220 -0.012121970 0.000687906 0.012938591 0.008307948 0.006712768 -0.002895741 -0.000144516 0.001467374 0.003247790 -0.002468332 0.001744145 0.008178724 0.005164737 -0.008828971 -0.002319771 0.005415477 -0.000756645 0.004104917 0.003772393 0.007063181 0.005887484 -0.010839576 -0.002189129 -0.006724633 -0.001517404 0.005287962 -0.000850340 -0.004654487 -0.001721542 0.013480420 0.003609520 -0.007660521 -0.000379802 0.005474899 0.005702755 0.003803108 -0.007074593 -0.002833243 0.008410361 0.002113179 0.002117409 -0.007912476 0.001902252 0.003312848 -0.005281929 -0.000843116 -0.002382450 0.003044152 -0.014127644 -0.004901792 0.002837417 0.002689843 0.000992076 -0.004652850 0.004454259 0.007854897 0.011016951 0.005737163 0.000315030 0.001782032 -0.005992360 0.080133546 0.013184318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2358.95182100219 -2358.95185949948 -0.000038497292 -2358.95185705231 0.000002447170 -2358.95185952351 -0.000002471200 -2358.95185986521 -0.000000341699 -2358.95185992361 -0.000000058396 -2358.95185993566 -0.000000012058 -2358.95185993826 -0.000000002596 -2358.95185993829 -0.000000000029 -2358.95185993835 -0.000000000062 -2358.95185994 10 2.350752306178e+03 -1.062576987433e+04 3.386145353419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.127852 0.130797 0.140148 0.143672 0.144664 0.146206 0.151655 0.154998 0.156578 0.158363 0.162142 0.166995 0.170128 0.178286 0.179588 0.182991 0.184836 0.196404 0.199944 0.201094 0.209638 0.212946 0.221150 0.223499 0.228064 0.239288 0.242687 0.250884 0.256772 0.257974 0.263781 0.265838 0.273465 0.291697 0.292314 0.303385 0.307395 0.319098 0.322637 0.327074 0.333565 0.334214 0.338603 0.342236 0.352071 0.355452 0.358631 0.364141 0.367425 0.369481 0.377798 0.380902 0.391092 0.403403 0.407657 0.413546 0.417640 0.430677 0.444285 0.445315 0.453919 0.458574 0.458983 0.467900 0.470841 0.476731 0.495038 0.515571 0.522257 0.531538 0.540186 0.547839 0.550863 0.566564 0.578521 0.593848 0.603181 0.612154 0.618465 0.628476 0.640424 0.650112 0.655280 0.680268 0.683658 0.709093 0.725975 0.732361 0.750951 0.765742 0.776268 0.781794 0.809245 0.827651 0.831943 0.842647 0.843624 0.853490 0.862204 0.865051 0.884313 0.916971 0.933061 0.938829 0.941753 0.957173 0.980093 0.993932 1.003504 1.009078 1.017204 1.023232 1.033182 1.047441 1.054533 1.060768 1.069937 1.083930 1.098587 1.103256 1.108012 1.131048 1.133291 1.137541 1.146109 1.151940 1.161177 1.164678 1.167461 1.184649 1.216233 1.220556 1.240679 1.252314 1.300761 1.341189 1.354983 1.425671 1.452206 1.491084 1.503882 1.524518 1.529391 5.113363 5.115310 5.126178 5.146066 5.151662 5.160099 5.165370 5.173914 5.183105 5.194283 5.195818 5.271017 7.313229 7.357758 7.429996 7.482390 22.398191 22.424645 22.470802 22.475560 22.537285 22.543147 22.566700 22.568457 22.596307 22.600564 22.629944 22.636880 22.666813 22.670504 31.459420 31.467488 31.521293 31.523899 191.528617 191.577736 191.681399 191.727040 121.096265 121.096134 121.096213 121.096214 22.046539 22.046738 22.049654 22.049680 15.957673 15.957798 15.957815 15.957219 15.957087 15.957632 15.957914 15.958759 15.958678 15.957909 15.957551 15.957566 15.956819 15.956652 18.396090 18.395434 18.392403 18.392220 17.454927 17.464648 17.455200 17.463490 17.475380 17.474733 17.451613 17.451476 17.465897 17.468453 17.464288 17.469542 1.864456 1.852497 1.756475 1.757826 1.849053 1.706358 1.503624 1.581343 1.662788 1.666232 1.944589 1.659690 1.877557 1.981405 1.598333 1.995839 1.671892 1.663506 1.381995 1.391690 1.406076 1.412797 1.328081 1.258315 1.285292 1.193283 1.136486 1.127961 1.541409 1.248440 1.281784 1.251249 1.202997 1.786437 1.154356 1.151057 1.235245 1.443086 1.245279 1.216612 1.235042 1.234158 1.171836 1.186800 1.715461 1.534497 1.348043 1.449202 1.507990 1.551512 1.282736 1.482123 1.349771 1.366119 1.841705 1.829082 1.901641 1.853870 1.877157 1.908359 1.928970 1.686804 1.739580 2.465518 1.965215 2.028903 2.405247 2.415624 1.814808 1.667250 1.763108 1.102652 1.254787 1.228166 1.678351 1.794437 1.257693 1.555425 1.330796 1.174660 1.227466 1.168662 1.349852 1.270337 1.230667 1.300114 1.286195 1.328990 1.435989 1.376621 1.229131 1.248721 1.293081 1.420585 1.221363 1.447630 1.324404 1.283673 1.320167 1.226278 1.247982 1.285926 1.399843 1.562112 1.352328 1.430939 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74120 1.22710 0.98095 1.00550 1.09956 0.89398 1.80210 1.79311 1.79547 0.21116 0.21232 0.21258 0.73302 0.62149 0.63980 0.79253 0.44439 0.67508 0.74122 1.22707 0.98115 1.00550 1.11019 0.86448 1.78839 1.79856 1.80299 0.21279 0.21217 0.21105 0.56409 0.67884 0.74276 0.34698 0.77400 0.82465 0.74106 1.22733 0.97792 1.00899 1.07020 0.89094 1.80370 1.79272 1.79857 0.21111 0.21295 0.21176 0.75121 0.61131 0.68857 0.86445 0.42739 0.66301 0.74108 1.22730 0.97816 1.00874 1.07819 0.88705 1.79867 1.79530 1.80060 0.21211 0.21195 0.21159 0.68429 0.65203 0.71163 0.65989 0.49974 0.76565 1.15941 0.83090 0.83440 0.73080 0.91385 0.90100 1.19255 0.07236 0.05002 0.38568 1.15941 0.83091 0.83417 0.72996 0.97255 0.94350 1.09265 0.12675 0.09423 0.28401 1.15926 0.83105 0.83090 0.65351 1.10192 0.96450 0.99011 0.32592 0.03374 0.01451 1.15925 0.83105 0.83098 0.65515 0.96384 0.97014 1.12723 0.03137 -0.00760 0.34896 1.17428 0.81416 0.72396 0.63934 0.84741 0.92636 0.89231 0.06021 0.18824 0.15304 1.17427 0.81416 0.72296 0.64477 0.92058 0.87117 0.87830 0.14881 0.15016 0.10107 1.17435 0.81423 0.73094 0.64322 0.90945 0.78815 0.92740 0.11690 0.04876 0.19999 1.17435 0.81422 0.73120 0.64055 0.80992 0.92228 0.89148 0.08085 0.16954 0.12038 1.17433 0.81418 0.73562 0.62878 0.92506 0.79486 0.91229 0.16007 0.09050 0.14253 1.17434 0.81416 0.73688 0.63005 0.88326 0.78205 0.96666 0.10909 0.03511 0.23877 1.17434 0.81419 0.73390 0.61364 0.83001 0.89654 0.90397 0.02019 0.15967 0.18665 1.17434 0.81420 0.73383 0.61366 0.94198 0.79891 0.89000 0.19620 0.05759 0.11258 1.17432 0.81414 0.73475 0.65983 0.90593 0.80919 0.92174 0.10994 0.10767 0.19188 1.17432 0.81413 0.73527 0.66189 0.73755 0.98279 0.91726 0.05351 0.20974 0.13895 1.17429 0.81432 0.73432 0.68788 0.80980 0.92914 0.93627 0.10329 0.21473 0.21693 1.17429 0.81432 0.73429 0.68757 0.90631 0.93127 0.83797 0.18896 0.21309 0.13218 1.17460 0.81406 0.76509 0.68649 0.76350 0.89665 0.84616 0.27998 0.18979 0.21246 1.17460 0.81414 0.77374 0.66564 0.86682 0.87966 0.76821 0.20223 0.16763 0.25555 0.51143 0.26219 0.51100 0.26567 0.50958 0.25795 0.51152 0.26148 0.51641 0.27678 0.50968 0.29459 0.50984 0.30821 0.51637 0.27381 0.50958 0.24596 0.51070 0.23110 0.50882 0.20673 0.51286 0.24343 0.50709 0.26826 0.51423 0.27413 0.51408 0.27247 0.50772 0.27687 0.51262 0.25858 0.50697 0.24135 0.50739 0.23469 0.51181 0.25313 0.51308 0.26300 0.50908 0.29338 0.51334 0.26284 0.51325 0.26251 0.50909 0.29638 0.51303 0.26182 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 S S S N N N N 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 0.118664 0.113118 0.046811 0.076011 -0.070987 -0.068149 0.094584 0.089623 -0.419321 -0.426252 -0.353381 -0.354778 -0.378230 -0.370373 -0.333124 -0.333280 -0.429383 -0.425414 -0.620967 -0.620257 -0.628774 -0.568209 0.226375 0.223331 0.232473 0.226995 0.206807 0.195725 0.181943 0.209818 0.244459 0.258195 0.284444 0.243710 0.224649 0.211636 0.213443 0.215411 0.228801 0.251686 0.257917 0.235060 0.223921 0.197531 0.223816 0.224246 0.194526 0.225149 0.00000 -2.55430988e-01 -1.36094199e+00 1.57419300e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6492 -3.4592 4.0012 5.3289 -139.4999 -178.0997 -175.0036 -9.0843 -5.1135 -1.8939 24.7011 -13.8986 -10.8025 -9.0843 -5.1135 -1.8939 -62.3019 -154.6523 233.5404 -52.0068 -34.7195 88.3841 24.8784 -17.8876 90.9985 -8.5936 -10307.9432 -3418.6436 -1985.9771 -629.1246 123.4496 -852.6576 161.6896 56.3420 142.4624 -2415.7899 -2190.3165 -893.8871 19.1740 31.1516 -295.4033 0 -2358.9518599 4.234E-9 2.722E-5 18.3646983,-10.3332962,-8.0314021,-6.7539837,-3.8017257,-1.4080915 C01 [X(C14H26N4S4)] -0.255431 -1.360942 1.574193 @ 0.000071927 0.000114201 0.000008516 -0.000041555 -0.000022057 -0.000037220 -0.000009003 0.000075688 0.000068141 -0.000001809 0.000015228 0.000020389 -0.000001056 0.000005144 -0.000038026 -0.000011239 -0.000012173 0.000000224 -0.000024764 0.000025941 0.000023489 0.000058092 -0.000047121 0.000019151 0.000025677 0.000011222 -0.000003638 -0.000021065 -0.000014047 -0.000033408 -0.000018652 -0.000006274 -0.000002361 0.000005644 -0.000006803 0.000024307 -0.000007604 0.000014400 -0.000001875 0.000031214 0.000011002 -0.000026626 0.000015602 0.000002762 0.000020543 -0.000005670 0.000048337 -0.000022464 -0.000013640 -0.000034528 0.000022227 -0.000020523 -0.000029825 -0.000003429 0.000004653 -0.000001124 0.000009041 0.000019476 -0.000004501 0.000029537 -0.000008466 -0.000199233 -0.000066530 -0.000024849 0.000013017 -0.000024172 -0.000004829 0.000010491 -0.000007595 -0.000005298 -0.000004193 -0.000004049 0.000009098 0.000002038 0.000006617 -0.000005991 0.000006911 0.000018335 0.000003261 0.000000745 -0.000009081 0.000001864 -0.000008617 -0.000000519 0.000003478 0.000003453 0.000001890 -0.000003037 0.000009715 0.000010500 -0.000001551 -0.000016803 -0.000006447 0.000014786 -0.000001998 -0.000013355 0.000003633 0.000004972 0.000015576 -0.000020255 0.000014384 0.000021293 -0.000008387 0.000001636 -0.000007750 0.000002050 0.000007823 -0.000007007 -0.000004448 -0.000003035 0.000004618 0.000002346 -0.000007943 0.000005524 -0.000004325 -0.000006457 -0.000013418 0.000000995 0.000005695 -0.000000449 0.000005427 -0.000005472 0.000002322 0.000005479 0.000007446 0.000006804 -0.000001404 0.000006038 -0.000003702 -0.000000939 -0.000003294 -0.000001355 0.000000888 -0.000000321 -0.000014041 -0.000004061 0.000011297 0.000003387 -0.000001294 0.000000825 -0.000002006 -0.000009877 0.000005407 0.000008093 352.43659999999977 AuxInfo=1/0/N:19,9,11,13,15,17,21,5,7,1,3;20,10,12,14,16,18,22,6,8,2,4/E:2*(10,11)/CRV:2*7.3,10.1,11.1/rA:48S1S1S1S1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s7s15;s8s16;s5;s6;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000033295 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H26N4S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.43659999999977 0 1 AuxInfo=1/0/N:19,9,11,13,15,17,21,5,7,1,3;20,10,12,14,16,18,22,6,8,2,4/E:2*(10,11)/CRV:2*7.3,10.1,11.1/rA:48S1S1S1S1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s7s15;s8s16;s5;s6;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7240.inp" -scrdir="/scratch/" chk=000033295-Freq.chk nprocshared=4 mem=3GB #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 000033295 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 32 32 32 14 14 14 14 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 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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| 0.000266 0.000052 0.079618 0.024565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.402106e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2529.9204093517 304 680 304 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 352.43659999999977 AuxInfo=1/0/N:19,9,11,13,15,17,21,5,7,1,3;20,10,12,14,16,18,22,6,8,2,4/E:2*(10,11)/CRV:2*7.3,10.1,11.1/rA:48S1S1S1S1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s7s15;s8s16;s5;s6;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.477136 0.000000 2.956446 5.019874 0.000000 5.128578 2.870253 7.380931 0.000000 5.683331 6.736140 4.916210 9.279416 0.000000 6.676213 5.807372 6.905272 5.037825 9.619945 0.000000 2.796253 3.822146 2.755986 6.367548 3.222396 6.835283 0.000000 3.900282 2.836913 5.274017 2.762727 8.209410 3.243604 5.038862 0.000000 4.593206 4.826260 5.173103 7.220895 2.526697 8.548338 2.540659 6.758983 0.000000 4.690877 4.715256 4.451201 5.223163 7.863573 2.534369 4.962452 2.545050 7.134115 0.000000 5.086930 5.923771 5.128542 8.525946 1.486356 9.639986 3.026386 7.829517 1.547230 7.953246 0.000000 5.772750 5.283685 5.625508 5.284807 8.262852 1.485777 5.576032 3.072725 7.409453 1.546596 8.393944 0.000000 3.160093 3.408844 4.135858 5.942973 3.398022 7.324899 1.492579 5.292435 1.543301 5.805681 2.617581 6.228533 0.000000 3.339635 3.237010 3.952447 4.138182 7.285207 3.395469 4.138427 1.494787 6.238320 1.540294 7.114988 2.615382 4.780756 0.000000 4.988653 6.336362 3.626238 8.868381 1.480651 8.689390 2.531747 7.407719 3.143777 6.749526 2.492660 7.274763 3.352408 6.305738 0.000000 6.349724 5.045726 7.210960 3.724738 9.833712 1.479765 6.891942 2.531982 8.424894 3.132365 9.627611 2.495217 7.135205 3.330923 9.029099 0.000000 4.174136 5.187965 3.100454 7.526362 2.530602 7.184006 1.487506 5.998252 2.884583 5.357712 3.035053 5.791380 2.550699 4.929296 1.544238 7.507651 0.000000 5.329679 4.196847 6.483456 3.120331 9.578497 2.528164 6.443522 1.489133 8.154367 2.874766 9.262100 3.045866 6.724490 2.561050 8.730434 1.543356 7.281787 0.000000 6.830929 8.085498 5.823875 10.701641 1.479609 11.002831 4.571096 9.601146 3.820947 9.157376 2.460411 9.612921 4.783349 8.619051 2.439766 11.265704 3.833940 10.977539 0.000000 7.981059 6.971524 8.082943 5.981258 10.353200 1.478790 7.811779 4.592742 9.310351 3.829573 10.453760 2.457715 8.234445 4.772282 9.489407 2.441628 7.983463 3.831903 11.731428 0.000000 1.824447 3.580878 1.727802 6.170819 4.256828 6.597224 1.366082 4.531997 3.758681 4.431226 4.061486 5.388158 2.511709 3.502074 3.318933 6.633339 2.461181 5.934153 5.432871 7.754280 0.000000 3.659931 1.827985 5.686537 1.726713 8.027028 4.317448 4.937588 1.355603 6.246492 3.780005 7.418824 4.165362 4.815554 2.501622 7.439988 3.349403 6.089447 2.451557 9.433511 5.510360 4.584821 0.000000 5.331276 5.359736 5.612295 7.496309 2.596517 8.377263 2.960002 6.983363 1.105140 7.155424 2.159930 7.222392 2.205138 6.444836 3.243283 8.361138 2.863233 8.291682 3.916839 8.983439 4.305139 6.561596 0.000000 5.010891 4.894275 6.058557 7.163438 3.418221 9.082514 3.436787 7.122800 1.107423 7.826239 2.177170 8.058925 2.127288 6.809880 4.202872 8.799260 3.972061 8.508412 4.528986 9.832345 4.530413 6.415325 1.772481 0.000000 4.652238 5.150595 3.734110 6.108613 7.247694 3.429520 4.556375 3.438348 6.861057 1.107323 7.506918 2.176357 5.624236 2.114958 6.025205 4.192678 4.728219 3.961376 8.461224 4.544424 4.019076 4.552942 6.861642 7.671217 0.000000 5.290006 5.389163 5.025149 5.615737 8.837750 2.627762 5.912210 2.937259 8.157991 1.104738 8.929585 2.166230 6.786997 2.204865 7.665837 3.248991 6.337299 2.840606 10.089934 3.955926 5.220158 4.277395 8.227403 8.837193 1.770191 0.000000 6.041286 6.722909 6.210787 9.258042 2.091558 10.602290 4.104359 8.781049 2.165934 9.006923 1.105565 9.384674 3.495574 8.146248 3.402873 10.545206 4.070040 10.211559 2.535867 11.364905 5.140223 8.276301 2.617107 2.339924 8.584474 9.996908 0.000000 4.530167 5.692899 4.713066 8.448941 2.173093 9.794315 3.003211 7.712342 2.196934 7.935534 1.120866 8.566575 2.729608 6.985767 2.751178 9.722664 3.343328 9.182987 2.873705 10.736844 3.705821 7.287099 3.078143 2.671582 7.493499 8.836935 1.787289 0.000000 5.506137 4.800125 5.551965 4.953825 7.547193 2.172024 4.969976 3.095325 6.543621 2.194081 7.625008 1.122415 5.453883 2.730266 6.699906 2.771873 5.173386 3.394888 8.942287 2.852335 5.029309 3.887915 6.283326 7.152727 2.654213 3.084668 8.565535 7.893455 0.000000 6.526171 6.266700 5.905274 6.381206 8.452305 2.089573 6.027656 4.146759 7.881890 2.165091 8.767479 1.105796 6.815462 3.495491 7.397994 3.405788 5.982103 4.068138 9.734857 2.543521 5.895312 5.251013 7.596145 8.619815 2.346604 2.611718 9.760290 9.000241 1.788097 0.000000 2.647260 3.035944 4.261435 5.767244 4.006361 7.763499 2.097353 5.331797 2.180768 6.169366 2.970144 6.760962 1.105245 4.948895 3.993667 7.420835 3.394870 6.805370 5.241450 8.788583 2.596374 4.699849 3.098051 2.379843 6.064975 7.058022 3.749327 2.695313 6.074330 7.446265 0.000000 3.444111 2.916397 4.685351 5.112050 4.257146 6.601844 2.137576 4.678078 2.184438 5.404024 3.551517 5.622512 1.106693 4.385443 4.184045 6.321378 3.098219 6.040378 5.695200 7.439441 3.040344 4.122372 2.470902 2.513235 5.395916 6.414790 4.323325 3.798141 4.756836 6.283907 1.775691 0.000000 2.855153 3.405386 3.450836 4.643217 7.365197 4.293847 4.214681 2.141524 6.474775 2.181036 7.172435 3.552417 4.978311 1.105162 6.316807 4.213059 5.103107 3.162819 8.609431 5.720498 3.255715 2.976104 6.831260 7.058639 2.464499 2.496080 8.224489 6.877617 3.785407 4.313671 4.967292 4.795456 0.000000 2.901011 2.827589 3.516030 4.273679 6.256845 3.938382 3.130471 2.102305 5.162908 2.166200 6.075809 2.915386 3.740466 1.104895 5.357283 3.906093 3.937283 3.376272 7.626806 5.151900 2.733619 2.625376 5.341486 5.767575 2.378769 3.094078 7.097106 6.024330 2.620659 3.713181 4.032504 3.347480 1.774068 0.000000 4.594880 6.318324 3.068833 8.985333 2.174379 8.971336 2.674913 7.441780 3.663966 6.828148 2.839031 7.572199 3.630804 6.294880 1.118041 9.269019 2.167135 8.794641 2.774457 9.901709 3.028497 7.489469 4.038871 4.640936 6.081893 7.649790 3.761322 2.637459 7.114229 7.744137 3.996037 4.580787 6.110202 5.442890 0.000000 5.893237 7.255737 4.089472 9.676880 2.098434 8.977105 3.438210 8.045032 4.087191 7.066080 3.419158 7.517336 4.355332 6.848788 1.107037 9.478903 2.156432 9.283816 2.606857 9.680949 4.133202 8.212476 3.970881 5.151417 6.232242 7.954369 4.182496 3.767550 6.995082 7.477388 5.067247 5.082362 6.891160 5.950175 1.788897 0.000000 7.323058 5.915196 8.255247 4.150524 10.929427 2.095658 7.986952 3.433913 9.467361 4.088524 10.699956 3.419154 8.185312 4.348040 10.135457 1.106834 8.612565 2.155832 12.365919 2.598958 7.706158 4.138263 9.395788 9.793399 5.154371 3.997413 11.600973 10.791871 3.777198 4.179571 8.435175 7.341759 5.141018 4.989256 10.371991 10.577883 0.000000 6.262107 4.650033 7.330454 3.229014 9.406471 2.175140 6.580859 2.664165 7.821048 3.631946 9.123645 2.839204 6.622100 3.570238 8.746745 1.119283 7.213097 2.170334 10.868223 2.785697 6.517936 3.080289 7.705766 8.110355 4.607805 4.027065 9.975558 9.297810 2.653841 3.775589 6.948787 5.705058 4.555904 3.854684 9.077411 9.244352 1.788553 0.000000 4.858811 5.389260 4.111685 7.491941 2.681271 7.082090 2.116944 6.169454 2.702119 5.590389 3.176273 5.730150 2.658749 5.243399 2.184067 7.409821 1.103538 7.387405 4.055024 7.713629 3.304190 6.200374 2.274544 3.742072 5.057921 6.641345 4.066657 3.790465 4.955984 5.890291 3.698617 2.922728 5.624199 4.196129 3.083624 2.597294 8.495493 6.989345 0.000000 4.333381 5.487972 2.630209 7.664651 3.440040 6.663888 2.096766 5.784849 3.964532 4.710640 4.094508 5.211724 3.416592 4.540612 2.164386 7.162695 1.104271 6.959202 4.574673 7.472523 2.549140 6.120685 3.897056 5.035567 3.930465 5.630772 5.133378 4.295272 4.756674 5.272407 4.184347 3.816805 4.688703 3.684155 2.554137 2.365080 8.260079 7.012824 1.800335 0.000000 5.727892 4.316203 7.258144 2.618979 10.262159 3.435872 7.109756 2.097332 8.654837 3.953251 9.810771 4.110062 7.221986 3.430732 9.499259 2.170050 8.074247 1.103250 11.668799 4.572342 6.591927 2.525282 8.856213 8.886367 5.023058 3.863557 10.713756 9.687996 4.362940 5.134635 7.178549 6.503981 3.885241 4.180870 9.533356 10.127305 2.359634 2.582616 8.174240 7.845073 0.000000 5.566488 4.878810 6.389933 4.105237 9.958620 2.661664 6.806941 2.117895 8.750842 2.682620 9.738326 3.157429 7.286362 2.689149 8.981742 2.181433 7.582477 1.102858 11.305489 4.035887 6.129504 3.277726 8.916455 9.191359 3.720363 2.237353 10.737602 9.594686 3.809490 4.023354 7.351357 6.719433 3.031354 3.708321 8.958579 9.470755 2.610734 3.081856 7.800176 7.125017 1.794059 0.000000 7.468361 8.770268 6.069367 11.316442 2.122837 11.148086 5.081517 10.028449 4.613740 9.313802 3.411656 9.716172 5.496422 8.950643 2.657747 11.548882 4.069164 11.345033 1.104910 11.802500 5.914071 9.987982 4.518552 5.413984 8.531655 10.230096 3.556154 3.872552 9.086944 9.712366 6.068854 6.339534 8.969218 7.984309 3.091235 2.339032 12.649171 11.195238 4.242092 4.613173 12.109903 11.618361 0.000000 6.699435 8.212631 5.664765 10.948293 2.182359 11.408629 4.793481 9.801480 4.312856 9.401824 2.815156 10.019794 5.089799 8.791119 2.788328 11.636465 4.260504 11.208794 1.118464 12.243955 5.419577 9.632362 4.647819 4.967710 8.687831 10.269178 2.928471 2.783636 9.426764 10.179840 5.344593 6.106316 8.640742 7.859473 2.658329 3.050820 12.739583 11.303694 4.718367 4.925425 11.872770 11.474371 1.796570 0.000000 7.525977 8.575100 6.808452 11.142620 2.123542 11.710939 5.282051 10.270811 3.999511 9.985447 2.682884 10.357931 5.214061 9.389364 3.395516 11.907124 4.640152 11.659261 1.104468 12.389313 6.246640 9.992154 4.038489 4.487044 9.348530 10.953834 2.282373 3.236500 9.610923 10.512015 5.642640 6.070278 9.431732 8.358758 3.799142 3.600990 12.995338 11.426018 4.680291 5.480109 12.302913 12.062608 1.786868 1.799548 0.000000 8.437100 7.691655 8.151172 6.965934 10.460821 2.122760 8.075883 5.308027 9.669513 4.016013 10.713697 2.676547 8.648397 5.211909 9.520027 3.396361 8.068868 4.635637 11.779432 1.104501 8.017634 6.329312 9.287863 10.285672 4.514118 4.085359 11.644407 11.022519 3.203459 2.282567 9.272272 7.934928 6.098219 5.569495 9.945966 9.587767 3.594916 3.808167 7.811602 7.446499 5.472097 4.653895 11.748788 12.303977 12.479676 0.000000 8.059347 6.859919 8.277507 5.868402 10.009822 2.182330 7.634570 4.820342 8.862713 4.311741 10.080900 2.815298 7.906495 5.062143 9.276917 2.792942 7.764455 4.267509 11.406641 1.118919 7.765745 5.523870 8.448558 9.329063 4.970462 4.676308 10.927371 10.458980 2.759315 2.951846 8.527697 7.037901 6.103557 5.226901 9.793319 9.483153 3.041178 2.673621 7.352601 7.370700 4.941661 4.707068 11.493183 11.997282 11.985604 1.799016 0.000000 8.721845 7.571699 8.994105 6.198794 11.390676 2.122742 8.769802 5.094047 10.246510 4.625521 11.430466 3.409561 9.133895 5.490494 10.538445 2.660892 9.022997 4.062903 12.783381 1.104830 8.654843 5.967865 9.948985 10.710450 5.433321 4.563485 12.333498 11.685599 3.857712 3.557526 9.623143 8.301826 6.384464 5.983897 10.922249 10.758993 2.332558 3.106544 8.764928 8.526215 4.600909 4.226353 12.880307 13.280522 13.431550 1.786715 1.797035 0.000000 C14H26N4S4 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 0 352.43659999999977 AuxInfo=1/0/N:19,9,11,13,15,17,21,5,7,1,3;20,10,12,14,16,18,22,6,8,2,4/E:2*(10,11)/CRV:2*7.3,10.1,11.1/rA:48S1S1S1S1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s7s15;s8s16;s5;s6;s1s3s7;s2s4s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097266 0.1055796 0.0954647 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= 20100 NPrTT= 95802 LenC2= 16337 LenP2D= 47531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.83D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 288 288 288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2358.63618588777 -2358.57821691686 0.057968970908 -2358.57917137679 -0.000954459931 -2358.20926808773 0.369903289065 -2357.68319800696 0.526070080763 -2357.68337955516 -0.000181548200 -2354.08496955518 3.598409999979 -2358.01395447939 -3.928984924202 -2354.34510719120 3.668847288183 -2358.70346316805 -4.358355976845 -2358.60561209349 0.097851074561 -2358.50153151951 0.104080573974 -2358.89401270253 -0.392481183012 -2358.93438417229 -0.040371469768 -2358.94816103470 -0.013776862407 -2358.95166119334 -0.003500158635 -2358.95174215470 -0.000080961363 -2358.95180238510 -0.000060230402 -2358.95180682968 -0.000004444578 -2358.95180802933 -0.000001199649 -2358.95180810363 -0.000000074306 -2358.95180813583 -0.000000032196 -2358.95180814170 -0.000000005874 -2358.95180814250 -0.000000000800 -2358.95180814253 -0.000000000025 -2358.95180814169 0.000000000838 -2358.95180814 26 2.350752548240e+03 -1.062577024792e+04 3.386145482187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 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= 402652396 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= 690000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 2.53D+03 2.39D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.53D+03 9.09D+00. 144 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 8.56D+00 1.95D-01. 144 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 6.79D-03 6.06D-03. 79 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 8.82D-07 5.73D-05. 7 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 6.15D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 9.59D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 665 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.752 -56.162 266.185 36.593 -37.592 219.214 927.773 -339.410 717.701 305.544 -286.452 609.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8639.100S Tue May 2 21:17:53 2017 -88.10967 -88.10224 -88.06112 -88.05271 -14.06612 -14.06503 -13.99906 -13.99827 -10.00608 -10.00242 -9.94729 -9.94695 -9.94633 -9.94496 -9.93164 -9.93083 -9.93021 -9.92987 -9.91865 -9.91767 -9.91249 -9.91008 -7.70812 -7.70120 -7.66223 -7.65396 -5.73243 -5.72612 -5.72513 -5.71954 -5.71806 -5.71095 -5.68569 -5.67741 -5.67714 -5.67503 -5.67011 -5.66552 -0.90653 -0.90442 -0.84643 -0.84516 -0.74606 -0.74139 -0.72744 -0.72219 -0.68293 -0.67929 -0.66363 -0.64400 -0.63166 -0.62278 -0.61089 -0.60331 -0.57088 -0.56963 -0.52695 -0.52633 -0.49828 -0.49744 -0.46656 -0.45803 -0.44479 -0.44151 -0.43440 -0.43386 -0.42617 -0.42088 -0.41646 -0.39317 -0.39282 -0.38924 -0.38281 -0.38166 -0.37124 -0.36664 -0.35403 -0.35352 -0.35153 -0.35043 -0.34197 -0.33948 -0.32372 -0.32254 -0.32139 -0.31682 -0.31440 -0.31250 -0.31005 -0.30592 -0.30405 -0.30087 -0.27165 -0.23021 -0.22221 -0.21218 -0.20432 -0.19549 -0.18420 -0.17203 -0.17002 -0.13021 -0.06426 -0.06002 0.00180 0.01238 0.05236 0.05622 0.05859 0.06256 0.06475 0.07394 0.07781 0.07942 0.09067 0.10067 0.10267 0.10780 0.11008 0.11235 0.11738 0.12116 0.12403 0.12785 0.13080 0.14015 0.14367 0.14467 0.14621 0.15165 0.15500 0.15658 0.15836 0.16214 0.16700 0.17013 0.17829 0.17959 0.18300 0.18484 0.19641 0.19995 0.20109 0.20965 0.21295 0.22115 0.22350 0.22806 0.23929 0.24268 0.25088 0.25677 0.25797 0.26377 0.26584 0.27346 0.29170 0.29230 0.30337 0.30740 0.31910 0.32264 0.32706 0.33357 0.33422 0.33860 0.34225 0.35207 0.35544 0.35863 0.36413 0.36741 0.36949 0.37780 0.38089 0.39109 0.40340 0.40765 0.41351 0.41763 0.43067 0.44427 0.44529 0.45392 0.45857 0.45899 0.46792 0.47084 0.47673 0.49503 0.51557 0.52226 0.53151 0.54019 0.54785 0.55087 0.56659 0.57853 0.59387 0.60319 0.61216 0.61845 0.62848 0.64045 0.65012 0.65528 0.68028 0.68364 0.70909 0.72596 0.73236 0.75094 0.76574 0.77627 0.78180 0.80925 0.82764 0.83195 0.84264 0.84363 0.85350 0.86221 0.86505 0.88431 0.91698 0.93307 0.93883 0.94175 0.95718 0.98009 0.99394 1.00350 1.00908 1.01720 1.02322 1.03318 1.04744 1.05453 1.06076 1.06993 1.08392 1.09859 1.10325 1.10802 1.13104 1.13329 1.13754 1.14611 1.15194 1.16118 1.16468 1.16745 1.18464 1.21623 1.22055 1.24068 1.25232 1.30075 1.34119 1.35498 1.42567 1.45220 1.49108 1.50388 1.52452 1.52939 5.11334 5.11530 5.12618 5.14607 5.15166 5.16010 5.16536 5.17392 5.18309 5.19429 5.19582 5.27100 7.31322 7.35776 7.42999 7.48239 22.39818 22.42464 22.47081 22.47556 22.53729 22.54315 22.56670 22.56846 22.59631 22.60057 22.62995 22.63689 22.66682 22.67051 31.45942 31.46749 31.52130 31.52390 191.52861 191.57774 191.68140 191.72704 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 S S S N N N N 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 0.118726 0.113213 0.046785 0.076014 -0.070952 -0.068058 0.094586 0.089562 -0.419233 -0.426134 -0.353416 -0.354839 -0.378408 -0.370398 -0.333128 -0.333429 -0.429191 -0.425151 -0.621001 -0.620279 -0.628818 -0.568295 0.226358 0.223311 0.232462 0.226962 0.206820 0.195711 0.181924 0.209815 0.244491 0.258216 0.284434 0.243742 0.224637 0.211615 0.213448 0.215410 0.228736 0.251639 0.257863 0.235004 0.223917 0.197547 0.223831 0.224249 0.194535 0.225165 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 S S S N N N N C C C C C C C C C C C C C C 0.118726 0.113213 0.046785 0.076014 -0.070952 -0.068058 0.094586 0.089562 0.030436 0.033290 0.049116 0.036901 0.124299 0.157778 0.103124 0.095428 0.051183 0.067717 0.024294 0.023670 -0.628818 -0.568295 0.00000 5.16478249e-01 -1.52702258e+00 -1.34058305e+00 3.96751742e+02 -5.61617568e+01 2.66184670e+02 3.65927295e+01 -3.75918874e+01 2.19214348e+02 -8.1006 -0.0005 -0.0003 0.0011 3.9719 8.8829 13.9747 17.5009 26.7855 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 13.1045 17.1220 26.7341 45.1916 57.1456 60.9657 63.0661 101.1459 104.7035 124.2272 133.0103 153.6259 155.6114 178.8778 210.4970 224.0664 225.5663 228.9274 248.0448 271.2215 285.7063 296.4901 305.2415 308.2356 314.1739 326.8271 352.8434 353.3466 361.8869 364.8898 396.1063 399.0670 440.5135 443.8984 460.8795 466.7124 512.5029 521.1723 560.5822 563.2942 604.5611 607.1611 704.3426 705.9324 811.3378 814.9001 842.4882 843.0358 874.4703 879.8453 902.2457 908.2616 937.0232 941.5614 960.7097 961.6396 995.3107 996.0622 1042.6620 1043.1607 1064.6551 1065.6831 1079.4545 1085.2421 1099.4891 1101.4797 1113.4863 1114.7464 1133.6863 1134.2326 1159.9200 1161.0912 1195.3721 1198.1251 1202.8381 1205.4362 1242.1057 1246.0581 1260.9979 1268.3601 1285.6613 1288.8004 1311.6058 1314.1689 1345.6402 1347.5393 1351.3848 1352.2932 1354.2407 1356.3339 1367.6905 1372.2772 1376.5381 1378.1053 1409.6855 1427.8875 1431.7367 1433.6756 1451.5474 1458.0604 1459.2703 1461.5429 1463.7940 1465.1076 1470.8232 1472.1409 1475.6923 1477.5029 1478.4583 1481.5381 1484.3517 1485.4238 2834.4229 2850.8194 2863.6562 2871.7341 2875.2526 2884.8282 2987.4488 2997.5363 2999.5779 3004.6553 3009.8966 3016.4728 3020.6609 3021.0419 3023.7499 3028.4562 3032.8955 3034.0077 3042.7963 3052.9169 3064.3489 3070.2301 3078.3192 3079.0802 3083.8134 3091.8293 4.4982 4.9128 4.6456 4.4712 4.2667 5.5442 6.7697 4.8243 3.7015 4.2452 4.5470 3.5557 3.1980 6.5650 4.2248 4.9295 1.1881 1.2427 5.1024 2.3154 2.5303 4.0744 4.0270 4.4091 2.9605 4.6008 2.2884 2.1379 2.6927 2.6787 3.2561 3.2611 3.2612 3.2434 3.7577 3.5928 3.9235 3.7841 2.8121 3.0613 2.7484 2.8997 2.7859 2.7665 3.5586 3.6735 2.1515 2.4682 1.8830 1.5868 3.6938 3.5550 2.5432 2.4261 2.2609 2.3182 2.3212 2.2736 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