Gaussian 09 GINC-KIMIK2034 CBGUSER 000276214 EM64L-G09RevD.01 19-Mar-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 382.3266999999997 0 1 AuxInfo=1/0/N:29,26,24,25,22,23,20,21,17,18,15,16,12,13,14,28,11,9,10,7,8,19,27,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1,28.1/rA:50SOO1O1NCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s6;s7;s8;s1;s9;s10;s11;s11;s5s14;s12;s13;s15s20;s16s21;s17;s18;s24s25;s2s3s19;s4s5;s28;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s2;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1977.inp" -scrdir="/scratch/" chk=000276214.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 000276214 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 28 29 29 29 6 14 27 47 27 28 19 28 46 7 8 11 9 12 10 13 10 15 16 17 18 20 30 21 31 19 32 33 22 34 23 35 24 36 25 37 27 38 22 39 23 40 41 42 26 43 26 44 45 29 48 49 50 1.8409 1.8141 1.3768 0.9944 1.2071 1.2165 1.4718 1.4066 1.0176 1.5182 1.5171 1.5039 1.4283 1.3848 1.4298 1.3839 1.4705 1.3867 1.3861 1.4036 1.4054 1.4078 1.0896 1.4081 1.0946 1.5318 1.1072 1.1083 1.4069 1.0872 1.4073 1.087 1.3975 1.0902 1.397 1.096 1.5397 1.1373 1.3945 1.0891 1.3938 1.0901 1.0892 1.0896 1.3978 1.0887 1.3983 1.0891 1.0881 1.5004 1.1036 1.0985 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 27 19 19 28 1 1 1 7 7 8 6 6 9 6 6 10 7 7 10 8 8 9 6 6 17 7 7 20 8 8 21 1 1 1 19 19 32 9 9 22 10 10 23 11 11 24 11 11 25 5 5 5 14 14 27 12 12 22 13 13 23 15 15 20 16 16 21 17 17 26 18 18 26 24 24 25 2 2 3 4 4 5 28 28 28 48 48 49 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 14 47 28 46 46 7 8 11 8 11 11 9 12 12 10 13 13 10 15 15 9 16 16 17 18 18 20 30 30 21 31 31 19 32 33 32 33 33 22 34 34 23 35 35 24 36 36 25 37 37 14 27 38 27 38 38 22 39 39 23 40 40 20 41 41 21 42 42 26 43 43 26 44 44 25 45 45 3 19 19 5 29 29 48 49 50 49 50 50 105.8003 112.6278 121.0043 116.3981 122.5777 105.9645 111.81 104.3955 103.018 117.4495 114.1044 110.0828 129.3124 120.5859 109.9649 129.6203 120.4141 108.3987 120.6863 130.9134 108.5337 120.7993 130.6666 120.7276 119.9357 119.3239 118.4734 121.082 120.444 118.5572 121.3399 120.0976 105.4648 112.7623 107.6145 111.8209 112.7722 106.4491 118.4144 121.0573 120.5283 118.4038 121.1346 120.4616 120.2593 120.3931 119.3439 120.1295 120.8119 119.0551 112.1056 109.2924 109.0647 108.2861 110.2692 107.7179 120.9451 119.181 119.874 121.0033 119.0601 119.9362 120.8924 119.2583 119.8493 120.8207 119.3035 119.8753 120.2457 119.7282 120.0258 120.3443 119.637 120.0183 119.6846 120.1651 120.1494 120.3493 110.4351 129.1056 120.4908 124.8992 114.6097 109.7711 112.4414 112.5672 106.8787 106.9437 107.9346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 14 14 14 6 6 6 47 47 28 28 28 46 46 46 19 19 46 46 1 1 8 8 11 11 1 1 7 7 11 11 1 1 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 6 6 18 18 6 6 17 17 7 7 30 30 8 8 31 31 1 1 1 32 32 32 33 33 33 9 9 34 34 10 10 35 35 11 11 36 36 11 11 37 37 5 5 14 14 38 38 12 12 39 39 13 13 40 40 17 17 43 43 18 18 44 44 4 4 4 5 5 5 1 1 1 1 1 1 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 28 28 28 28 28 28 6 6 6 14 14 14 27 27 19 19 19 19 19 19 28 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 29 29 29 29 29 29 7 8 11 19 32 33 3 19 14 27 38 14 27 38 4 29 4 29 9 12 9 12 9 12 10 13 10 13 10 13 17 18 17 18 17 18 10 15 10 15 20 30 20 30 9 16 9 16 21 31 21 31 8 16 8 16 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 22 39 22 39 23 40 23 40 5 27 38 5 27 38 5 27 38 20 41 20 41 21 42 21 42 26 43 26 43 26 44 26 44 2 3 2 3 2 3 15 41 15 41 16 42 16 42 25 45 25 45 24 45 24 45 48 49 50 48 49 50 72.6811 -38.8395 -162.6783 98.3783 -23.92 -141.0109 5.169 -178.307 116.1866 -123.7483 -6.2242 -65.3952 54.6699 172.194 -1.0152 179.2026 -179.3338 0.884 -117.2137 61.1868 0.352 178.7526 126.6829 -54.9166 113.2491 -67.0687 -0.1154 179.5668 -128.5604 51.1218 -130.109 51.2045 -13.1528 168.1607 107.5436 -71.1429 -0.4581 179.1297 -179.0206 0.5671 -178.7746 0.9362 -0.5197 179.1911 -0.1516 -179.9449 -179.8678 0.339 179.8697 0.7062 -0.4767 -179.6401 0.378 -179.8561 -179.1529 0.613 -0.2143 179.7438 179.2681 -0.7738 -0.0113 179.962 -179.7529 0.2204 -179.8347 -0.5427 -1.1403 178.1517 179.9611 0.6483 1.2561 -178.0567 0.1431 -179.9152 -179.5696 0.372 0.3039 -179.4541 179.478 -0.2799 141.2359 20.5862 -97.0405 -95.8623 143.4881 25.8613 24.0639 -96.5857 145.7876 -0.1636 179.9013 179.8781 -0.057 -0.1641 179.5887 179.8624 -0.3848 0.254 -179.9427 -179.0453 0.7579 -0.4882 179.7579 178.8367 -0.9173 -49.6344 126.4994 72.7489 -111.1173 -168.0027 8.1312 0.2038 -179.8615 -179.7375 0.1973 0.0193 -179.7321 179.7751 0.0237 0.5246 -179.8091 -179.278 0.3882 -0.4072 179.9265 179.3458 -0.3205 0.0891 118.9231 -118.907 179.8603 -61.3057 60.8642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 300 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 20989 LenP2D= 64401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.77D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00098 0.00376 0.00394 0.00791 0.00833 0.00895 0.01218 0.01400 0.01500 0.01589 0.01603 0.01643 0.01736 0.01795 0.01876 0.01992 0.02021 0.02043 0.02047 0.02057 0.02084 0.02086 0.02089 0.02093 0.02100 0.02114 0.02117 0.02119 0.02121 0.02134 0.02146 0.02164 0.02170 0.02186 0.02206 0.02274 0.03635 0.03838 0.04749 0.04826 0.05390 0.05514 0.05762 0.06142 0.06880 0.07787 0.08714 0.10610 0.11357 0.13938 0.14438 0.14641 0.15586 0.15708 0.15749 0.15965 0.15991 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16009 0.16027 0.16056 0.16073 0.16105 0.16619 0.16750 0.17093 0.18109 0.21390 0.21783 0.21993 0.22003 0.22013 0.22050 0.22429 0.22602 0.22634 0.23507 0.23906 0.24227 0.24495 0.24599 0.25054 0.25289 0.25380 0.27809 0.28441 0.28740 0.29794 0.30476 0.31974 0.32113 0.32367 0.32415 0.32928 0.33114 0.33409 0.33779 0.34169 0.34249 0.34320 0.34662 0.34811 0.34851 0.34865 0.34908 0.34916 0.34940 0.34986 0.35049 0.35060 0.35150 0.35249 0.35378 0.36345 0.38844 0.41577 0.41592 0.41701 0.41836 0.43525 0.43607 0.43806 0.44754 0.45381 0.45492 0.45602 0.45679 0.45993 0.46381 0.46874 0.46953 0.47066 0.47871 0.48683 0.50045 0.54735 0.91706 1.00247 RFO step: Lambda=-2.44985757D-08. 1 2 0.00053703 0.00000025 0.00000022 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.72021 3.56209 2.67100 1.87978 2.34904 2.39578 2.78744 2.62436 1.93171 2.88655 2.90255 2.90105 2.69399 2.65649 2.69526 2.65482 2.78976 2.66763 2.66370 2.68193 2.68436 2.67760 2.06963 2.67743 2.06734 2.94726 2.08331 2.08501 2.67345 2.06962 2.67190 2.06850 2.66933 2.06841 2.66746 2.07058 2.88526 2.08031 2.68091 2.07064 2.67919 2.07012 2.07102 2.07050 2.67028 2.07104 2.67133 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2.08752 2.10102 2.08686 2.09530 2.10046 2.08715 2.09558 2.08225 2.10029 2.10065 2.13153 1.92186 2.22972 2.13289 2.13811 2.01217 1.90407 1.90010 1.98315 1.87160 1.90162 1.90012 0.94550 -1.00323 3.13123 1.52076 -0.62669 -2.65516 0.01711 -3.11239 1.60168 -2.54500 -0.48636 -1.48922 0.64729 2.70593 0.00792 -3.13756 3.09699 -0.04848 -2.00963 1.09665 0.03860 -3.13829 2.20693 -0.96996 1.98514 -1.16161 -0.02901 3.10743 -2.23227 0.90417 -2.46969 0.74598 -0.37503 2.84065 1.69123 -1.37628 -0.03470 3.11190 3.13890 0.00231 -3.11278 0.01641 -0.00972 3.11947 0.01003 -3.13042 -3.12692 0.01581 -3.14094 0.02363 -0.00498 -3.12360 0.01524 -3.12765 -3.13207 0.00823 0.00520 -3.12642 -3.13011 0.02146 -0.01616 3.10497 3.12686 -0.03519 -3.07338 0.06161 -0.00393 3.13106 3.07925 -0.07905 0.01044 3.13532 0.00971 -3.13848 -3.11944 0.01556 -0.00500 -3.13277 3.11380 -0.01397 3.00662 0.88983 -1.20180 -1.13085 3.03555 0.94392 0.95137 -1.16542 3.02614 -0.00520 -3.14074 3.12645 -0.00909 0.00619 3.13453 -3.11505 0.01330 -0.00309 3.13917 -3.13808 0.00418 -0.00999 3.13253 -3.13487 0.00765 -0.81411 2.34044 1.30598 -1.82265 -2.87279 0.28177 -0.00228 3.13327 -3.13729 -0.00173 0.00443 -3.12393 3.13218 0.00382 0.00369 -3.13681 -3.13857 0.00411 0.00280 -3.13989 -3.13973 0.00077 -1.02874 1.00842 3.12903 2.11674 -2.12928 -0.00867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002402 0.000537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.864380e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 28 29 29 29 6 14 27 47 27 28 19 28 46 7 8 11 9 12 10 13 10 15 16 17 18 20 30 21 31 19 32 33 22 34 23 35 24 36 25 37 27 38 22 39 23 40 41 42 26 43 26 44 45 29 48 49 50 1.9687 1.885 1.4134 0.9947 1.2431 1.2678 1.4751 1.3887 1.0222 1.5275 1.536 1.5352 1.4256 1.4058 1.4263 1.4049 1.4763 1.4116 1.4096 1.4192 1.4205 1.4169 1.0952 1.4168 1.094 1.5596 1.1024 1.1033 1.4147 1.0952 1.4139 1.0946 1.4125 1.0946 1.4116 1.0957 1.5268 1.1009 1.4187 1.0957 1.4178 1.0955 1.0959 1.0957 1.4131 1.0959 1.4136 1.0959 1.0958 1.5263 1.1037 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 27 19 19 28 1 1 1 7 7 8 6 6 9 6 6 10 7 7 10 8 8 9 6 6 17 7 7 20 8 8 21 1 1 1 19 19 32 9 9 22 10 10 23 11 11 24 11 11 25 5 5 5 14 14 27 12 12 22 13 13 23 15 15 20 16 16 21 17 17 26 18 18 26 24 24 25 2 2 3 4 4 5 28 28 28 48 48 49 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 14 47 28 46 46 7 8 11 8 11 11 9 12 12 10 13 13 10 15 15 9 16 16 17 18 18 20 30 30 21 31 31 19 32 33 32 33 33 22 34 34 23 35 35 24 36 36 25 37 37 14 27 38 27 38 38 22 39 39 23 40 40 20 41 41 21 42 42 26 43 43 26 44 44 25 45 45 3 19 19 5 29 29 48 49 50 49 50 50 102.4583 109.584 122.1353 117.0736 120.7253 108.321 111.0285 105.352 102.3694 116.4184 113.369 110.3284 128.8543 120.7871 110.0139 129.2841 120.7013 108.5878 120.4493 130.9621 108.6533 120.5983 130.7483 120.2725 121.1235 118.4709 118.7969 120.4176 120.7816 118.6948 121.0406 120.2514 115.9865 108.6946 104.2549 108.89 109.7168 109.0757 118.7435 120.786 120.4681 118.6873 120.9055 120.3967 120.7304 119.6366 119.6319 120.7648 119.6181 119.6103 109.7473 109.4154 108.3512 111.3202 109.5949 108.3503 120.5142 119.8127 119.672 120.6595 119.5863 119.7495 120.706 119.7628 119.5303 120.652 119.7378 119.6059 120.3802 119.568 120.0518 120.3473 119.5844 120.0683 119.3034 120.3377 120.3588 122.1275 110.114 127.7544 122.2068 122.4974 115.2955 109.0899 108.8623 113.6428 107.2275 108.9549 108.8684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 14 14 14 6 6 6 47 47 28 28 28 46 46 46 19 19 46 46 1 1 8 8 11 11 1 1 7 7 11 11 1 1 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 6 6 18 18 6 6 17 17 7 7 30 30 8 8 31 31 1 1 1 32 32 32 33 33 33 9 9 34 34 10 10 35 35 11 11 36 36 11 11 37 37 5 5 14 14 38 38 12 12 39 39 13 13 40 40 17 17 43 43 18 18 44 44 4 4 4 5 5 1 1 1 1 1 1 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 28 28 28 28 28 6 6 6 14 14 14 27 27 19 19 19 19 19 19 28 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 29 29 29 29 29 7 8 11 19 32 33 3 19 14 27 38 14 27 38 4 29 4 29 9 12 9 12 9 12 10 13 10 13 10 13 17 18 17 18 17 18 10 15 10 15 20 30 20 30 9 16 9 16 21 31 21 31 8 16 8 16 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 22 39 22 39 23 40 23 40 5 27 38 5 27 38 5 27 38 20 41 20 41 21 42 21 42 26 43 26 43 26 44 26 44 2 3 2 3 2 3 15 41 15 41 16 42 16 42 25 45 25 45 24 45 24 45 48 49 50 48 49 54.1665 -57.4905 179.4014 87.1422 -35.8938 -152.1221 0.9799 -178.3335 91.7575 -145.8229 -27.8789 -85.3116 37.108 155.052 0.4604 -179.7456 177.4244 -2.7815 -115.1588 62.8234 2.202 -179.8158 126.4226 -55.5952 113.7584 -66.5432 -1.6507 178.0476 -127.876 51.8224 -141.5305 42.7268 -21.5056 162.7518 96.8691 -78.8736 -1.9828 178.3088 179.8462 0.1378 -178.3582 0.9331 -0.5608 178.7305 0.566 -179.3658 -179.1625 0.9057 -179.9556 1.3642 -0.2852 -178.9655 0.8753 -179.2021 -179.4576 0.465 0.2953 -179.1381 -179.3387 1.2279 -0.9253 177.8997 179.1599 -2.015 -176.0845 3.5375 -0.2302 179.3918 176.4216 -4.5328 0.6041 179.6497 0.5555 -179.8218 -178.7331 0.8896 -0.2868 -179.4953 178.4041 -0.8043 172.2669 50.9856 -68.8601 -64.7996 173.9192 54.0734 54.5125 -66.7688 173.3855 -0.2998 -179.9513 179.1355 -0.516 0.3543 179.5929 -178.4769 0.7617 -0.1764 179.8613 -179.7985 0.2393 -0.5747 179.4794 -179.6204 0.4337 -46.7142 134.0212 74.7606 -104.504 -164.6588 16.0766 -0.1273 179.5251 -179.7505 -0.0981 0.2541 -178.9855 179.4614 0.2217 0.2144 -179.7278 -179.8235 0.2343 0.158 -179.8998 -179.8964 0.0458 -58.9926 57.714 179.2225 121.214 -122.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.3266999999997 AuxInfo=1/0/N:29,26,24,25,22,23,20,21,17,18,15,16,12,13,14,28,11,9,10,7,8,19,27,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1,28.1/rA:50SOO1O1NCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s6;s7;s8;s1;s9;s10;s11;s11;s5s14;s12;s13;s15s20;s16s21;s17;s18;s24s25;s2s3s19;s4s5;s28;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s2;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966291 0.000000 3.100634 2.243233 0.000000 5.347753 4.735156 4.512877 0.000000 3.903381 2.748777 3.481991 2.279166 0.000000 1.840948 4.551690 3.823411 5.899374 5.090463 0.000000 2.689167 5.602793 5.212633 6.489040 5.765665 1.518238 0.000000 2.786745 4.889927 3.688342 5.040329 4.817662 1.517094 2.375772 0.000000 3.664572 6.331271 5.750306 6.130544 5.899472 2.415426 1.428291 2.354403 0.000000 3.711163 5.957386 4.968301 5.223833 5.351664 2.413961 2.351186 1.429807 1.470464 0.000000 2.650957 5.019697 4.066191 7.062861 6.157360 1.503938 2.583014 2.535159 3.608356 3.585016 0.000000 3.297570 6.215654 6.190702 7.552278 6.581765 2.624288 1.384833 3.740650 2.443492 3.665943 3.290360 0.000000 3.485143 4.785824 3.074053 4.643321 4.707231 2.625724 3.740904 1.383895 3.666680 2.441912 3.204201 5.083481 0.000000 1.814130 2.986950 3.422354 3.846590 2.491882 2.915282 3.352150 3.098780 3.722852 3.588165 4.166744 4.090455 3.664361 0.000000 4.821683 7.484773 7.078508 6.939554 6.822544 3.730614 2.446363 3.715344 1.386743 2.599283 4.841376 2.840667 4.976156 4.693388 0.000000 4.905583 6.772760 5.608685 5.027214 5.736024 3.729467 3.710817 2.448524 2.596166 1.386125 4.801544 4.974061 2.840149 4.461010 3.281963 0.000000 3.818831 6.335065 5.451128 8.338684 7.479669 2.527671 2.938911 3.528500 3.947708 4.232710 1.403604 3.251585 4.315694 5.335535 4.934490 5.433040 0.000000 3.005472 4.537146 3.338910 7.098226 6.102462 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4.270929 3.460018 2.941094 2.184033 5.733631 5.399981 3.955459 5.238489 3.154336 1.094601 6.104056 6.717619 4.915629 5.509153 3.452597 4.561671 2.182537 7.320765 7.842333 8.114835 6.094360 4.591155 5.737358 6.389685 5.049056 4.616008 6.244206 2.634844 0.000000 4.426116 8.212965 7.266488 7.145685 7.624618 2.760765 2.585185 3.599085 3.381757 3.905175 2.179118 2.791557 4.595967 5.548661 4.163013 5.085848 1.094558 3.434727 6.480836 3.680073 5.620801 4.274287 5.826661 2.173071 3.913861 3.439609 7.219157 7.853567 9.260705 2.925525 4.880685 5.179506 6.298069 5.039388 5.671959 0.000000 2.677626 5.474712 4.127101 6.994759 6.300111 2.780560 4.246765 3.351675 5.169528 4.745016 2.181015 5.021879 3.257243 4.385094 6.536891 5.767511 3.435482 1.095702 4.833588 6.415976 4.612801 7.058697 5.701009 3.914077 2.172891 3.439990 4.572397 7.184250 8.639814 4.776471 2.512471 4.946174 4.977850 7.334466 6.802544 4.344364 0.000000 3.204315 3.330928 2.650416 2.494524 2.100036 3.478297 3.976088 2.763002 3.703377 2.953701 4.825820 5.104515 2.939807 2.189955 4.682717 3.276272 5.980007 5.244788 1.100855 5.850830 3.255284 5.670742 3.408790 7.219943 6.624732 7.504721 2.145079 2.618742 4.106322 5.642393 3.471293 2.473597 3.096649 4.961869 3.965116 6.081158 4.723869 0.000000 5.442627 8.484390 8.668953 6.732222 7.260112 4.812674 3.424525 5.792539 3.913743 5.367807 5.396922 2.179930 7.189939 5.475924 3.450120 6.500715 5.112987 6.666219 6.793988 1.095735 8.066738 2.179985 7.770705 6.182747 7.514540 7.312374 7.983410 7.203882 8.125870 2.522238 7.729529 4.637627 5.714922 4.354373 6.560051 4.325864 7.155180 6.820697 0.000000 5.572520 6.333503 4.238725 5.457833 5.874168 4.821172 5.788050 3.420920 5.363287 3.908824 5.313068 7.186345 2.177178 5.737449 6.499840 3.448450 6.180279 5.337194 4.903275 8.066176 1.095462 7.769928 2.179779 6.950237 6.218057 6.975008 4.947163 6.068693 7.410233 7.715529 2.508897 5.954126 6.740382 6.559157 4.351937 6.505702 5.017305 3.948287 9.138488 0.000000 6.376303 8.860551 8.905227 5.675976 6.950153 5.421852 3.910323 5.773835 3.427688 4.786178 6.354959 3.449719 7.120148 5.879190 2.177582 5.461660 6.138101 7.735561 6.772413 2.178616 7.584004 1.095936 6.867880 7.353393 8.729577 8.570287 8.201045 6.426271 7.201317 4.357503 7.942828 4.809489 6.340940 2.514117 5.120481 5.201881 8.153597 6.547312 2.501273 8.675324 0.000000 6.472271 7.232664 5.669709 4.411120 5.777457 5.428708 5.769236 3.909897 4.781167 3.424178 6.294920 7.116679 3.450408 6.088236 5.459889 2.176342 6.898343 6.829868 5.261366 7.583655 2.178389 6.866778 1.095660 7.894879 7.839701 8.330832 5.909509 5.380941 6.542789 7.932401 4.351271 5.892252 7.131702 5.118235 2.511280 6.820143 6.707626 4.168637 8.675076 2.502639 7.550417 0.000000 6.114702 9.923387 8.748604 9.489482 9.787159 4.734642 4.994449 5.512926 5.834107 6.106970 3.449254 5.056475 6.084101 7.612228 6.619284 7.146564 2.173527 3.914335 8.504082 5.931318 7.114578 6.650446 7.589363 1.095948 3.435209 2.179190 8.944481 10.158890 11.609862 4.802963 6.020783 7.445393 8.287638 7.434667 7.813102 2.494534 5.010009 8.118309 6.326524 7.760641 7.483209 8.520321 0.000000 4.995487 7.808512 6.384416 9.376266 8.793894 4.745807 6.024270 5.354987 7.023231 6.675772 3.450054 6.556256 5.148771 6.809747 8.319661 7.647496 3.915222 2.172788 7.326074 7.924191 6.349417 8.705186 7.494404 3.435202 1.095915 2.179843 6.984393 9.650386 11.120411 6.108193 4.329651 7.284141 7.333279 9.147631 8.669637 5.009759 2.494014 7.158041 8.514382 6.564522 9.768128 8.431778 4.345294 0.000000 6.345836 9.774902 8.413266 10.434306 10.284206 5.481533 6.320977 6.202154 7.296024 7.225467 3.948185 6.584549 6.317982 8.125135 8.368976 8.226382 3.445506 3.444872 8.858321 7.747849 7.431104 8.558728 8.306098 2.182118 2.182845 1.095784 8.867459 10.924447 12.418452 6.132127 5.821359 8.297076 8.719466 9.205030 9.102964 4.344654 4.345170 8.564207 8.193257 7.800725 9.511506 9.230326 2.515364 2.516523 0.000000 4.663884 2.327260 3.770651 3.239962 1.022215 5.789363 5.977350 5.573699 5.861553 5.622560 7.145791 6.625460 5.850937 2.975253 6.420563 5.927357 8.334778 7.463209 2.143181 7.125516 6.146675 7.029575 6.180372 9.591506 8.843690 9.824760 2.608330 2.103369 2.612300 7.000777 6.162024 3.415655 2.810613 6.661895 6.286172 8.397026 6.779651 2.979045 7.839331 6.664561 7.684584 6.716656 10.502769 9.259810 10.877367 0.000000 4.468504 0.994736 2.410748 5.832946 3.667005 6.081952 6.936269 6.058337 7.299753 6.809362 6.926423 7.644806 5.855189 3.942232 8.303335 7.312427 8.320846 6.606766 3.283526 8.610579 6.436711 8.905559 7.135161 9.264052 7.760223 9.024489 1.982381 5.018253 5.759183 7.648645 5.570171 4.977375 3.695210 8.784216 8.052981 8.784341 5.618910 4.092607 9.307579 6.618006 9.784684 7.777792 10.318671 7.801322 9.930952 3.224954 0.000000 6.813997 5.684282 6.683600 2.771076 3.189878 7.240685 6.752673 6.864501 6.082771 6.171117 8.771113 7.214763 7.461745 4.953841 5.902228 6.111278 9.618850 9.530662 4.498707 7.061795 7.412856 6.427079 6.770213 11.014766 10.937072 11.621769 5.637767 2.156293 1.103660 7.921276 8.171043 4.550809 4.987471 5.693055 5.862848 9.297552 9.133307 4.738324 7.686823 8.104978 6.631550 7.040281 11.718285 11.587868 12.717108 3.370125 6.592158 0.000000 7.240298 5.552935 6.229363 2.759773 3.192636 7.622836 7.414367 6.936662 6.640555 6.324629 9.124204 8.148495 7.211537 5.458028 6.681467 5.958385 10.077420 9.736689 4.502045 8.181555 6.892029 7.491184 6.268460 11.433549 11.134726 11.922320 5.382254 2.153295 1.103578 8.877708 7.896770 5.269423 5.658126 6.362724 5.762327 9.863350 9.235294 4.552945 8.946272 7.387692 7.806958 6.328480 12.199426 11.697207 13.003915 3.399349 6.338794 1.776907 0.000000 6.651357 4.514418 5.815118 3.368910 2.573957 7.463285 7.312179 7.087455 6.855637 6.720454 8.936761 7.872647 7.445898 4.804820 7.004750 6.710722 9.984204 9.448994 4.048734 8.003704 7.439601 7.591065 7.082004 11.324251 10.854548 11.725998 4.762787 2.213242 1.103540 8.424757 7.965134 4.808607 4.667039 6.947397 6.710490 9.854000 8.863280 4.530447 8.656623 7.968238 7.973544 7.367585 12.146662 11.356992 12.804958 2.272183 5.303461 1.796412 1.795377 0.000000 0.2211026 0.1328488 0.1130925 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= 320 320 321 323 324 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 21019 LenP2D= 64243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.13D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 319 321 321 321 321 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1603.45658119016 -1603.39085684398 0.065724346179 -1603.77575947974 -0.384902635760 -1603.76093991987 0.014819559869 -1603.96561673729 -0.204676817410 -1603.98979427088 -0.024177533593 -1603.99096084649 -0.001166575608 -1603.99168808114 -0.000727234656 -1603.99171466781 -0.000026586667 -1603.99170140441 0.000013263396 -1603.99170973525 -0.000008330839 -1603.99170332409 0.000006411162 -1603.99171381322 -0.000010489128 -1603.99171414051 -0.000000327298 -1603.99171415344 -0.000000012928 -1603.99171415387 -0.000000000427 -1603.99171415394 -0.000000000068 -1603.99171415402 -0.000000000079 -1603.99171415 18 1.598500687986e+03 -9.698095315593e+03 3.525112912103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. -5.29076667e-01 9.14545107e-01 8.02684203e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008432265 0.022313604 0.040376737 -0.019772043 0.016725962 0.021852625 0.033462905 -0.063696041 -0.005953566 0.019120044 -0.030694165 -0.061963970 0.002585820 -0.004270461 -0.009635234 0.004166321 0.003952166 -0.017256239 0.001163442 -0.010424442 -0.015016024 0.003783673 0.010797556 -0.010269524 -0.001063232 -0.012825072 0.012230859 0.005157548 0.006777042 0.015132119 0.004853033 0.001968603 -0.001136950 0.004051197 0.006110267 0.006927540 0.001685191 -0.013411820 0.007297998 -0.013933143 0.011686052 -0.014785526 0.000080304 0.007923931 -0.008556602 -0.003077528 -0.003514256 -0.010650866 0.002488053 0.005611418 -0.004977809 -0.008098940 -0.007732936 0.002395617 -0.013732995 -0.014493327 -0.013011852 0.004333530 0.006905223 0.011494830 -0.001339495 -0.011556099 0.006632447 -0.001546175 0.004540206 -0.014086609 -0.002450832 0.001993293 -0.013964403 0.008934962 0.002547298 -0.001145271 -0.002205020 -0.007180255 0.005001301 0.008298480 -0.003671085 0.005608878 -0.025342042 0.034186018 -0.003589573 -0.004257005 0.027922095 0.057290842 -0.019019421 -0.001605512 -0.003641123 0.000094025 0.000064985 0.003660281 -0.000491974 0.000376841 -0.002895195 0.001841523 -0.001704295 0.003263279 0.001373485 -0.005106629 0.001091371 -0.001365017 0.000207510 -0.005618807 -0.000344172 0.002671624 -0.005243533 -0.000560521 0.002166760 -0.001284618 0.000655686 0.002484837 0.000933039 -0.008052218 0.010201638 0.017700372 0.001446665 0.004271297 0.001150530 -0.001289469 -0.003330378 -0.000327195 0.000531927 0.004013527 -0.002242308 -0.001487215 -0.002267804 -0.003243534 0.004617068 0.001756944 -0.000513911 -0.000818476 -0.003653707 0.002670557 0.004111954 -0.001976241 0.002919132 -0.003561277 0.000265166 0.003018714 0.001428018 -0.000857574 -0.004359268 0.002870192 -0.000057901 -0.000167247 0.001061125 -0.001435789 0.004941882 0.001179776 0.005023925 0.001945808 0.063696041 0.013051987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1604.02848596845 -1604.02844359007 0.000042378379 -1604.02844507076 -0.000001480687 -1604.02835721679 0.000087853972 -1604.02836717373 -0.000009956944 -1604.02836188188 0.000005291856 -1604.02836757585 -0.000005693969 -1604.02836784038 -0.000000264532 -1604.02836784301 -0.000000002634 -1604.02836784321 -0.000000000195 -1604.02836784328 -0.000000000071 -1604.02836784318 0.000000000097 -1604.02836784 12 1.596904642278e+03 -9.609955820789e+03 3.482198114808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.583506 22.598812 22.604293 22.605664 22.633352 22.646080 22.664348 22.685843 22.694139 22.710190 22.733611 22.750942 22.767609 22.786678 22.809858 22.827805 31.481057 41.432942 41.533799 41.557006 191.737791 121.096143 29.116410 29.116596 29.117471 22.045397 15.957008 15.958928 15.957130 15.957351 15.956399 15.954660 15.951724 15.951864 15.951812 15.951691 15.955905 15.955283 15.955911 15.954108 15.954512 15.955467 15.955381 15.956253 15.954189 15.954290 15.955637 15.955663 15.954556 15.953899 18.393641 17.453334 17.460598 17.473760 2.509874 2.847305 2.455349 2.096791 1.445652 1.491685 1.492728 1.614575 1.555480 1.593596 1.646847 1.605859 1.626340 1.639875 1.744971 1.675675 1.639147 1.811349 1.514904 1.586916 1.549944 1.694450 1.586306 1.552504 1.452193 1.409378 1.538633 1.023461 1.250407 1.178685 1.828775 1.405244 1.359772 1.633856 1.727583 1.374305 1.391763 1.191739 1.314044 1.320620 1.359701 1.395268 1.271294 1.333079 1.316936 1.390042 1.579893 1.433574 1.698280 1.707302 1.706611 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5.199588 13.880606 13.834023 13.866131 29.754517 57.409230 57.406745 57.406238 57.405013 57.407240 57.411483 57.406567 57.405088 57.406280 57.401756 57.392922 57.394734 57.394015 57.395609 57.403365 57.401711 57.400699 57.405512 57.411605 57.394371 57.397939 57.379338 57.387156 57.385810 80.073195 105.854694 105.840904 105.846244 495.278684 1.596904642278D+03 PT46762.400S 2018-03-19T14:30:07.000+01:00 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 49 50 S O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.250817 -0.426541 -0.209888 -0.227309 -0.416478 -0.786751 0.370121 0.385190 0.170434 0.151771 0.552284 -0.417118 -0.384199 -0.734069 -0.420797 -0.422271 -0.421636 -0.352812 -0.059896 -0.252313 -0.280261 -0.240244 -0.225245 -0.248847 -0.277823 -0.242844 0.147260 0.233450 -0.804204 0.276331 0.287474 0.306331 0.279749 0.249661 0.247817 0.260021 0.289327 0.328528 0.231600 0.235834 0.230541 0.230200 0.230034 0.231298 0.231581 0.320067 0.383248 0.260219 0.241200 0.239161 0.00000 -10.05105 -10.00631 -9.96536 -9.95642 -9.93180 -9.92009 -9.91180 -9.91138 -9.90884 -9.90729 -9.90721 -9.90672 -9.90610 -9.90523 -9.90503 -9.90361 -9.90337 -9.90315 -9.90105 -9.90074 -9.90021 -9.89967 -9.89933 -9.89860 -7.67811 -5.70164 -5.69713 -5.68687 -1.02977 -0.95187 -0.94807 -0.85509 -0.81524 -0.77481 -0.76472 -0.74179 -0.72679 -0.70175 -0.68022 -0.67501 -0.67065 -0.66783 -0.65261 -0.64441 -0.61706 -0.58522 -0.57060 -0.55377 -0.54268 -0.54119 -0.53925 -0.52290 -0.51385 -0.50259 -0.48591 -0.46604 -0.45016 -0.44025 -0.43228 -0.42662 -0.42473 -0.42221 -0.41860 -0.40456 -0.40230 -0.39973 -0.39214 -0.38873 -0.38223 -0.37783 -0.37165 -0.37146 -0.36758 -0.36581 -0.36054 -0.35828 -0.35051 -0.34678 -0.33845 -0.32829 -0.32327 -0.31741 -0.31502 -0.31166 -0.30767 -0.30027 -0.29904 -0.29317 -0.29112 -0.28786 -0.27347 -0.25328 -0.24865 -0.23344 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74109 1.22728 0.97885 1.00713 1.07614 0.87670 1.78885 1.81129 1.79357 0.21260 0.20916 0.21267 0.57390 0.86065 0.62421 0.36392 0.92700 0.54162 1.13235 0.85941 0.95037 0.89161 1.19579 1.19618 1.05504 0.44415 0.43523 0.28854 1.13256 0.85910 0.98052 0.85279 1.07500 1.05596 1.23924 0.35108 0.22975 0.42132 1.13251 0.85920 0.97124 0.86624 1.17133 1.06536 1.14337 0.33059 0.39560 0.32512 1.15919 0.83112 0.82580 0.71619 0.97260 1.14621 0.98571 0.19019 0.45727 0.11897 1.17444 0.81361 0.69479 0.93502 0.84180 0.88580 0.81786 0.11470 0.27525 0.09317 1.17436 0.81365 0.74715 0.42466 0.80649 0.90697 0.88111 0.19951 -0.06268 -0.17715 1.17438 0.81361 0.74936 0.42870 0.79719 0.92378 0.86793 0.19122 -0.11069 -0.20420 1.17435 0.81367 0.75282 0.47188 0.79359 0.91725 0.89831 0.14703 -0.06809 -0.07120 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0.77975 0.92602 0.89398 0.20567 0.08331 0.06525 1.17442 0.81412 0.75518 0.53546 0.78287 0.91717 0.90157 0.23188 0.01708 0.10896 1.17441 0.81412 0.75495 0.52707 0.93035 0.83590 0.83882 0.10482 0.13507 0.12435 1.17441 0.81411 0.75399 0.53435 0.91428 0.84363 0.84755 -0.02668 0.19836 0.19905 1.17442 0.81415 0.75515 0.53990 0.93375 0.83268 0.83622 0.11458 0.12100 0.11964 1.17471 0.81386 0.81021 0.25675 0.73645 0.86409 0.81136 0.13361 0.10184 0.11733 1.17458 0.81422 0.79659 0.22392 0.89575 0.74400 0.83036 0.05339 0.15533 0.06165 1.17419 0.81433 0.72671 0.71334 0.86863 0.93228 0.93605 0.15050 0.23302 0.22501 0.51434 0.21595 0.51487 0.23246 0.50518 0.17985 0.50728 0.22819 0.51533 0.23843 0.51551 0.24412 0.51501 0.23136 0.51394 0.23653 0.50342 0.17397 0.51582 0.25697 0.51565 0.25663 0.51588 0.25894 0.51598 0.25895 0.51611 0.25840 0.51630 0.25813 0.51598 0.25614 0.48846 0.18121 0.47056 0.14098 0.50392 0.24259 0.50366 0.24086 0.51068 0.27555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.173381 -0.448668 -0.197319 -0.260575 -0.403259 -0.646443 0.285930 0.368722 0.170382 0.171547 0.507018 -0.408231 -0.383721 -0.708561 -0.398273 -0.378121 -0.397571 -0.355835 -0.071420 -0.250042 -0.256346 -0.235365 -0.238710 -0.239858 -0.253039 -0.241504 0.179790 0.250211 -0.774069 0.269715 0.252670 0.314977 0.264530 0.246242 0.240365 0.253637 0.249529 0.322611 0.227215 0.227727 0.225182 0.225078 0.225487 0.225572 0.227880 0.330328 0.388459 0.253499 0.255483 0.213766 0.00000 -1.20321980e+00 4.53419707e-01 6.16949923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0583 1.1525 1.5681 3.6250 -147.2564 -167.8027 -167.3350 -0.2440 -7.1692 -5.5205 13.5416 -7.0046 -6.5370 -0.2440 -7.1692 -5.5205 -113.8583 15.4294 -104.7785 -7.1907 -7.2502 25.5733 -49.1659 -35.6303 -53.8942 -5.6848 -6700.5600 -3028.3782 -2984.4428 -139.1484 -408.2033 -54.3241 386.2142 -553.5418 236.4683 -1845.1816 -1732.9961 -976.7493 -14.3630 -98.4519 6.0640 0 -1604.0283678 5.28E-9 1.202E-5 10.0678708,-5.2077847,-4.8600861,-0.1814221,-5.3301383,-4.1043615 C01 [X(C24H21N1O3S1)] -1.2032198 0.4534197 0.6169499 @ -0.000044856 0.000012751 0.000015157 0.000003198 -0.000005667 -0.000006357 -0.000012494 0.000024674 -0.000000529 0.000021666 -0.000013268 -0.000005150 0.000007430 0.000006873 -0.000000251 0.000065267 -0.000012790 -0.000051985 -0.000004734 0.000001124 0.000007752 -0.000004241 -0.000002187 0.000014837 0.000007130 0.000001742 -0.000001109 -0.000010145 -0.000003034 -0.000005908 -0.000019894 -0.000000108 -0.000002737 0.000003403 -0.000004365 0.000000049 -0.000007764 0.000004907 -0.000006551 0.000036510 -0.000020743 0.000019154 0.000003072 -0.000002254 -0.000000151 -0.000004224 0.000004380 0.000000786 -0.000001921 -0.000001669 0.000004870 0.000002569 -0.000002803 -0.000002882 -0.000038817 0.000006810 -0.000011160 -0.000001237 -0.000001512 -0.000004248 -0.000003241 0.000003606 -0.000001482 0.000000185 0.000000400 0.000003884 -0.000001735 -0.000001672 0.000003686 0.000000787 -0.000004750 -0.000001518 -0.000007949 -0.000002282 -0.000002998 0.000000846 -0.000003730 -0.000009325 0.000020134 -0.000020797 0.000016098 0.000004234 0.000022875 0.000011335 -0.000024282 0.000014776 -0.000031715 0.000003789 -0.000000084 -0.000002168 0.000000800 -0.000003672 -0.000005117 -0.000001708 0.000006271 0.000000910 0.000002314 0.000005966 0.000003367 -0.000002076 -0.000000141 0.000004910 -0.000000986 0.000002755 0.000004015 -0.000001478 -0.000001864 -0.000003540 0.000000805 -0.000002976 0.000002205 0.000005997 -0.000001192 -0.000004372 0.000004471 -0.000002793 0.000000601 -0.000005466 0.000001418 -0.000000497 0.000002128 -0.000000728 0.000001711 -0.000003412 0.000001995 -0.000000290 -0.000001268 -0.000005319 -0.000003143 0.000000974 -0.000003544 -0.000005334 -0.000001084 -0.000004708 -0.000003934 0.000001951 0.000000017 0.000007315 -0.000000698 0.000005783 0.000002483 -0.000001910 -0.000003769 0.000014390 -0.000002854 0.000007233 0.000013661 0.000010812 -0.000001935 0.000021272 382.3266999999997 AuxInfo=1/0/N:29,26,24,25,22,23,20,21,17,18,15,16,12,13,14,28,11,9,10,7,8,19,27,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1,28.1/rA:50SOO1O1NCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s6;s7;s8;s1;s9;s10;s11;s11;s5s14;s12;s13;s15s20;s16s21;s17;s18;s24s25;s2s3s19;s4s5;s28;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s2;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000276214 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.3266999999997 0 1 AuxInfo=1/0/N:29,26,24,25,22,23,20,21,17,18,15,16,12,13,14,28,11,9,10,7,8,19,27,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1,28.1/rA:50SOO1O1NCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s6;s7;s8;s1;s9;s10;s11;s11;s5s14;s12;s13;s15s20;s16s21;s17;s18;s24s25;s2s3s19;s4s5;s28;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s2;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4024.inp" -scrdir="/scratch/" chk=000276214-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 000276214 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000056 0.099210 0.024532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.843935e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2926.8247344617 340 792 340 106 106 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.3266999999997 AuxInfo=1/0/N:29,26,24,25,22,23,20,21,17,18,15,16,12,13,14,28,11,9,10,7,8,19,27,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1,28.1/rA:50SOO1O1NCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s6;s7;s8;s1;s9;s10;s11;s11;s5s14;s12;s13;s15s20;s16s21;s17;s18;s24s25;s2s3s19;s4s5;s28;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s2;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.926465 0.000000 3.600533 2.326310 0.000000 5.097048 4.928005 4.956175 0.000000 4.216313 2.725989 3.538386 2.326516 0.000000 1.968653 5.489102 4.586965 5.042970 5.054554 0.000000 2.845937 6.194305 5.684202 4.778381 5.200818 1.527499 0.000000 2.899111 5.462420 4.152490 4.320319 4.703324 1.535966 2.386968 0.000000 3.792338 6.486595 5.886661 3.919567 4.953309 2.424576 1.425596 2.358080 0.000000 3.822631 6.076960 5.041462 3.586911 4.647906 2.427543 2.356570 1.426269 1.476279 0.000000 2.798676 6.495445 5.380255 6.548754 6.473032 1.535169 2.603202 2.566421 3.630563 3.610230 0.000000 3.462987 6.891433 6.726824 5.666852 5.968541 2.646423 1.405752 3.772675 2.461706 3.692956 3.309204 0.000000 3.574498 5.431165 3.615272 4.831539 5.032384 2.658079 3.772123 1.404871 3.692762 2.460479 3.237540 5.134698 0.000000 1.884975 3.084592 3.455838 3.545338 2.482493 3.004965 3.243310 3.342291 3.623203 3.688509 4.332049 3.874907 4.076871 0.000000 4.964931 7.418345 7.075776 4.144109 5.536378 3.762312 2.462679 3.743115 1.411649 2.627645 4.882610 2.860536 5.025451 4.505452 0.000000 5.019763 6.598410 5.416491 3.404789 4.911369 3.766000 3.738810 2.463294 2.623524 1.409571 4.846531 5.022535 2.861107 4.628074 3.321792 0.000000 4.053739 7.853199 6.769922 7.400637 7.613822 2.562731 2.973212 3.475991 3.924781 4.165179 1.419219 3.341505 4.242362 5.463384 4.934997 5.356186 0.000000 3.078711 6.375127 5.072299 7.318020 6.900551 2.574668 3.901822 3.330406 4.897100 4.625958 1.420501 4.580766 3.471406 4.835139 6.214188 5.726511 2.440106 0.000000 2.926056 2.411060 2.490071 2.854530 1.475052 3.788167 4.248424 3.484439 4.227791 3.782447 5.120047 5.162447 3.764850 1.559623 5.135522 4.289364 6.340755 5.453356 0.000000 4.712719 7.776432 7.788810 5.820287 6.459922 3.897587 2.429567 4.753666 2.818064 4.273608 4.637721 1.416927 6.157155 4.706230 2.462484 5.410908 4.470487 5.961017 5.926935 0.000000 4.829698 6.011765 4.118746 4.691907 5.276512 3.906730 4.749829 2.427450 4.269423 2.813410 4.563593 6.154307 1.416836 4.941426 5.410162 2.460317 5.403686 4.831372 4.271140 6.988837 0.000000 5.335385 8.010916 7.938281 5.142355 6.263803 4.326937 2.814464 4.740059 2.432074 3.861218 5.280770 2.462042 6.110253 4.974613 1.414730 4.714035 5.149590 6.652757 5.912908 1.418676 6.674490 0.000000 5.428343 6.562835 5.001013 4.021700 5.217290 4.334211 4.736157 2.814380 3.857148 2.428871 5.222364 6.107538 2.462954 5.174476 4.713594 1.413906 5.874006 5.798455 4.507406 6.675026 1.417766 6.087005 0.000000 5.148761 8.901087 7.697781 8.765645 8.904110 3.865366 4.379594 4.684685 5.310193 5.460874 2.461361 4.608484 5.194224 6.724938 6.273023 6.553358 1.412550 2.818418 7.573883 5.678739 6.320531 6.420621 6.919003 0.000000 4.419893 7.627743 6.258350 8.696593 8.301975 3.873032 5.055003 4.579871 6.064467 5.821825 2.462036 5.569896 4.590167 6.223615 7.321784 6.862294 2.819338 1.411560 6.847973 6.910735 5.843537 7.677294 6.859156 2.439323 0.000000 5.305221 8.809932 7.485936 9.350300 9.214791 4.385886 5.255780 5.146481 6.244092 6.180769 2.852404 5.589725 5.348857 7.055595 7.354690 7.229913 2.451717 2.450938 7.799936 6.798694 6.521701 7.585579 7.366767 1.413051 1.413609 0.000000 3.241487 1.413433 1.243056 4.204780 2.450351 4.459960 5.292333 4.195292 5.477281 4.864269 5.497937 6.207226 4.050840 2.548556 6.528841 5.331501 6.858499 5.432414 1.526814 7.152383 4.600550 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2.921962 4.091205 6.755300 2.183119 6.893483 3.453375 5.042842 3.948798 4.909674 3.995528 6.070796 7.562340 5.833542 0.000000 2.469948 4.070583 4.365120 3.100172 2.759359 2.936843 2.656888 3.256852 2.826309 3.200976 4.392639 3.222513 4.264639 1.102438 3.504382 4.171011 5.312026 5.187606 2.181996 3.823785 5.030591 3.942570 4.989671 6.664505 6.564092 7.208908 3.488629 3.159635 4.425801 3.725157 4.768949 0.000000 2.407222 2.848027 3.905700 4.181517 2.690363 3.890542 4.035884 4.412932 4.537889 4.760128 5.083038 4.364138 5.114974 1.103338 5.265952 5.695770 6.196232 5.483780 2.193370 5.114698 5.996748 5.517603 6.248688 7.404513 6.816782 7.679878 2.849813 3.688609 4.703366 4.459371 5.287926 1.796602 0.000000 5.813111 7.881516 7.495013 3.962332 5.740802 4.608575 3.459646 4.275272 2.185137 2.945219 5.758132 3.955651 5.402879 5.155180 1.095194 3.154769 5.815305 7.053435 5.523886 3.455679 5.508205 2.184534 4.561078 7.122766 8.165371 8.202977 6.959423 5.037875 6.005475 5.050641 6.396431 4.155485 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3.330928 2.650416 2.494525 2.100035 3.478297 3.976088 2.763001 3.703377 2.953700 4.825820 5.104515 2.939807 2.189955 4.682717 3.276273 5.980007 5.244787 1.100855 5.850830 3.255284 5.670741 3.408790 7.219942 6.624731 7.504721 2.145079 2.618742 4.106322 5.642392 3.471293 2.473597 3.096649 4.961870 3.965116 6.081158 4.723869 0.000000 5.442627 8.484391 8.668952 6.732222 7.260113 4.812675 3.424525 5.792540 3.913743 5.367807 5.396922 2.179930 7.189939 5.475924 3.450120 6.500715 5.112986 6.666219 6.793989 1.095735 8.066738 2.179984 7.770704 6.182746 7.514540 7.312374 7.983410 7.203882 8.125870 2.522239 7.729529 4.637627 5.714922 4.354373 6.560051 4.325864 7.155181 6.820697 0.000000 5.572519 6.333503 4.238725 5.457833 5.874168 4.821172 5.788050 3.420919 5.363286 3.908823 5.313068 7.186345 2.177177 5.737449 6.499839 3.448450 6.180279 5.337193 4.903275 8.066176 1.095462 7.769927 2.179779 6.950237 6.218058 6.975008 4.947163 6.068693 7.410232 7.715528 2.508896 5.954125 6.740382 6.559157 4.351937 6.505701 5.017304 3.948287 9.138488 0.000000 6.376303 8.860552 8.905226 5.675976 6.950153 5.421852 3.910322 5.773835 3.427688 4.786178 6.354959 3.449719 7.120147 5.879190 2.177581 5.461659 6.138101 7.735561 6.772413 2.178615 7.584004 1.095936 6.867879 7.353392 8.729577 8.570286 8.201045 6.426271 7.201317 4.357503 7.942828 4.809488 6.340940 2.514117 5.120480 5.201881 8.153597 6.547312 2.501272 8.675323 0.000000 6.472271 7.232665 5.669709 4.411120 5.777457 5.428708 5.769237 3.909896 4.781167 3.424178 6.294921 7.116679 3.450408 6.088236 5.459889 2.176343 6.898344 6.829868 5.261366 7.583655 2.178390 6.866777 1.095660 7.894879 7.839702 8.330832 5.909510 5.380941 6.542789 7.932401 4.351271 5.892252 7.131702 5.118235 2.511280 6.820143 6.707626 4.168637 8.675076 2.502639 7.550417 0.000000 6.114701 9.923387 8.748604 9.489481 9.787159 4.734642 4.994448 5.512927 5.834107 6.106970 3.449254 5.056475 6.084101 7.612227 6.619283 7.146563 2.173526 3.914335 8.504081 5.931318 7.114577 6.650445 7.589363 1.095948 3.435209 2.179190 8.944481 10.158889 11.609862 4.802962 6.020782 7.445392 8.287637 7.434667 7.813101 2.494533 5.010009 8.118308 6.326524 7.760640 7.483208 8.520321 0.000000 4.995487 7.808512 6.384415 9.376265 8.793893 4.745806 6.024270 5.354987 7.023230 6.675771 3.450053 6.556255 5.148770 6.809747 8.319661 7.647495 3.915221 2.172787 7.326073 7.924191 6.349416 8.705185 7.494404 3.435202 1.095915 2.179843 6.984392 9.650385 11.120410 6.108193 4.329650 7.284140 7.333279 9.147631 8.669636 5.009758 2.494013 7.158040 8.514382 6.564521 9.768127 8.431778 4.345294 0.000000 6.345836 9.774903 8.413266 10.434306 10.284206 5.481533 6.320977 6.202155 7.296025 7.225466 3.948185 6.584550 6.317982 8.125135 8.368977 8.226382 3.445506 3.444872 8.858321 7.747850 7.431104 8.558728 8.306097 2.182118 2.182845 1.095784 8.867459 10.924446 12.418452 6.132127 5.821358 8.297076 8.719466 9.205031 9.102964 4.344654 4.345170 8.564206 8.193257 7.800725 9.511506 9.230327 2.515364 2.516523 0.000000 4.663884 2.327260 3.770650 3.239962 1.022215 5.789363 5.977350 5.573698 5.861553 5.622559 7.145791 6.625459 5.850937 2.975253 6.420563 5.927357 8.334778 7.463208 2.143181 7.125516 6.146675 7.029574 6.180372 9.591505 8.843690 9.824760 2.608330 2.103369 2.612300 7.000776 6.162024 3.415655 2.810613 6.661895 6.286171 8.397026 6.779651 2.979045 7.839330 6.664561 7.684583 6.716656 10.502768 9.259810 10.877366 0.000000 4.468503 0.994736 2.410747 5.832947 3.667005 6.081952 6.936269 6.058337 7.299753 6.809361 6.926422 7.644805 5.855189 3.942233 8.303335 7.312427 8.320845 6.606765 3.283525 8.610580 6.436711 8.905559 7.135161 9.264052 7.760222 9.024488 1.982380 5.018253 5.759183 7.648644 5.570171 4.977375 3.695211 8.784216 8.052980 8.784340 5.618910 4.092606 9.307579 6.618006 9.784684 7.777792 10.318671 7.801321 9.930952 3.224955 0.000000 6.813997 5.684283 6.683600 2.771077 3.189879 7.240686 6.752674 6.864501 6.082771 6.171118 8.771113 7.214763 7.461745 4.953842 5.902229 6.111279 9.618850 9.530662 4.498708 7.061795 7.412857 6.427079 6.770213 11.014766 10.937073 11.621770 5.637767 2.156293 1.103660 7.921276 8.171044 4.550810 4.987471 5.693055 5.862848 9.297553 9.133308 4.738325 7.686824 8.104978 6.631550 7.040281 11.718285 11.587867 12.717109 3.370125 6.592159 0.000000 7.240298 5.552936 6.229363 2.759773 3.192636 7.622836 7.414367 6.936662 6.640555 6.324630 9.124204 8.148495 7.211537 5.458028 6.681468 5.958386 10.077421 9.736689 4.502046 8.181556 6.892030 7.491184 6.268460 11.433549 11.134727 11.922321 5.382255 2.153295 1.103579 8.877708 7.896771 5.269424 5.658126 6.362725 5.762327 9.863351 9.235295 4.552946 8.946273 7.387693 7.806958 6.328480 12.199426 11.697206 13.003915 3.399349 6.338795 1.776907 0.000000 6.651357 4.514418 5.815118 3.368910 2.573956 7.463285 7.312179 7.087454 6.855636 6.720453 8.936761 7.872646 7.445898 4.804820 7.004750 6.710722 9.984204 9.448994 4.048734 8.003704 7.439601 7.591064 7.082003 11.324250 10.854548 11.725998 4.762787 2.213242 1.103540 8.424756 7.965134 4.808607 4.667039 6.947396 6.710489 9.854000 8.863280 4.530447 8.656623 7.968237 7.973544 7.367584 12.146661 11.356991 12.804958 2.272183 5.303461 1.796411 1.795377 0.000000 C24H21NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.3266999999997 AuxInfo=1/0/N:29,26,24,25,22,23,20,21,17,18,15,16,12,13,14,28,11,9,10,7,8,19,27,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1,28.1/rA:50SOO1O1NCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s6;s7;s8;s1;s9;s10;s11;s11;s5s14;s12;s13;s15s20;s16s21;s17;s18;s24s25;s2s3s19;s4s5;s28;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s2;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2211026 0.1328488 0.1130925 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= 24310 NPrTT= 123927 LenC2= 21019 LenP2D= 64243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.13D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 320 321 321 322 322 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1603.50572127516 -1602.81800921182 0.687712063348 -1603.63007769234 -0.812068480524 -1603.88783848836 -0.257760796017 -1603.96554420166 -0.077705713307 -1604.02505119878 -0.059506997113 -1604.02749078830 -0.002439589523 -1604.02795429064 -0.000463502336 -1604.02811432410 -0.000160033467 -1604.02812304602 -0.000008721918 -1604.02838656906 -0.000263523041 -1604.02839899092 -0.000012421856 -1604.02839334577 0.000005645151 -1604.02839971882 -0.000006373056 -1604.02839993659 -0.000000217765 -1604.02839994427 -0.000000007680 -1604.02839994464 -0.000000000371 -1604.02839994483 -0.000000000193 -1604.02839994486 -0.000000000031 -1604.02839994 19 1.596904331848e+03 -9.609955059645e+03 3.482197593391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 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= 770000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 6.91D+02 7.20D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 1.77D+02 1.85D+00. 150 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 9.66D-01 6.18D-02. 150 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 4.51D-04 1.07D-03. 117 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 1.36D-07 2.02D-05. 18 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 2.15D-11 4.66D-07. 3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 6.25D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 738 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.038 23.926 310.638 20.902 -16.682 250.357 501.451 53.342 657.274 53.311 -22.991 525.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13645.600S 2018-03-19T15:27:16.000+01:00 -88.07774 -18.82561 -18.78223 -18.73287 -14.03558 -10.05106 -10.00632 -9.96536 -9.95642 -9.93179 -9.92010 -9.91180 -9.91139 -9.90884 -9.90730 -9.90722 -9.90672 -9.90611 -9.90525 -9.90502 -9.90361 -9.90337 -9.90315 -9.90105 -9.90074 -9.90021 -9.89967 -9.89934 -9.89860 -7.67812 -5.70165 -5.69714 -5.68688 -1.02978 -0.95187 -0.94807 -0.85510 -0.81525 -0.77481 -0.76472 -0.74179 -0.72679 -0.70175 -0.68022 -0.67501 -0.67065 -0.66783 -0.65262 -0.64441 -0.61706 -0.58522 -0.57060 -0.55378 -0.54269 -0.54120 -0.53925 -0.52291 -0.51385 -0.50259 -0.48592 -0.46603 -0.45016 -0.44025 -0.43228 -0.42662 -0.42473 -0.42221 -0.41860 -0.40457 -0.40230 -0.39973 -0.39214 -0.38873 -0.38223 -0.37783 -0.37165 -0.37146 -0.36758 -0.36581 -0.36054 -0.35828 -0.35051 -0.34678 -0.33845 -0.32829 -0.32328 -0.31742 -0.31502 -0.31167 -0.30767 -0.30027 -0.29904 -0.29318 -0.29113 -0.28786 -0.27347 -0.25328 -0.24865 -0.23344 -0.22383 -0.22092 -0.21731 -0.21328 -0.20454 -0.19592 -0.18522 -0.07222 -0.06613 -0.05637 -0.03874 -0.03414 -0.02515 -0.02167 0.00414 0.01393 0.02271 0.02913 0.06699 0.08739 0.09235 0.10025 0.10086 0.10548 0.10700 0.11011 0.11555 0.12333 0.12860 0.13169 0.13366 0.13578 0.13766 0.14013 0.14231 0.14349 0.14778 0.14921 0.15412 0.15929 0.16603 0.16952 0.17176 0.18001 0.18660 0.19101 0.19694 0.20191 0.20702 0.21358 0.21679 0.22663 0.22943 0.23436 0.23640 0.24021 0.24530 0.25030 0.25389 0.26395 0.26762 0.26914 0.27272 0.27427 0.27865 0.28482 0.29036 0.29236 0.29746 0.30311 0.30576 0.31549 0.32070 0.32311 0.33342 0.33615 0.33793 0.34409 0.34771 0.35128 0.35475 0.36262 0.36453 0.37028 0.37170 0.37426 0.37575 0.38005 0.39036 0.39272 0.39460 0.40120 0.40519 0.40596 0.40975 0.41215 0.41704 0.42250 0.42792 0.43128 0.43503 0.43712 0.44543 0.44958 0.45387 0.45565 0.46619 0.47126 0.47962 0.48598 0.49487 0.49826 0.50354 0.50847 0.51613 0.52236 0.54259 0.54728 0.55152 0.55766 0.56407 0.57000 0.57262 0.58931 0.59440 0.59917 0.60467 0.61031 0.61476 0.62073 0.62567 0.63053 0.63882 0.64582 0.65399 0.66443 0.68243 0.68355 0.68966 0.69560 0.70678 0.71113 0.71787 0.73100 0.73751 0.74397 0.75637 0.77765 0.78334 0.80502 0.80866 0.81674 0.82301 0.83360 0.84453 0.85986 0.86321 0.88039 0.89096 0.90127 0.90910 0.91315 0.92809 0.93854 0.94347 0.95106 0.96464 0.97411 0.97659 0.98119 0.99889 1.00543 1.00996 1.02639 1.03505 1.04728 1.05730 1.06223 1.08650 1.08840 1.10785 1.11299 1.13619 1.13698 1.16969 1.17867 1.19227 1.20327 1.21276 1.24866 1.25837 1.26827 1.27415 1.28781 1.30598 1.31627 1.33434 1.34945 1.36398 1.37703 1.41728 1.47332 1.50493 1.51251 1.52792 1.59178 1.70531 1.72091 5.19252 5.24441 5.34241 7.49162 22.28316 22.37011 22.39589 22.41174 22.45992 22.53360 22.56115 22.57698 22.58350 22.59881 22.60429 22.60566 22.63335 22.64608 22.66434 22.68584 22.69414 22.71019 22.73361 22.75094 22.76761 22.78668 22.80985 22.82780 31.48104 41.43294 41.53379 41.55700 191.73778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.173577 -0.448652 -0.197225 -0.260529 -0.403267 -0.646980 0.285864 0.369116 0.170313 0.171481 0.506888 -0.408316 -0.384024 -0.708297 -0.398293 -0.377975 -0.397465 -0.355754 -0.071527 -0.250018 -0.256264 -0.235296 -0.238749 -0.239931 -0.253103 -0.241419 0.179574 0.250183 -0.774094 0.269815 0.252730 0.314959 0.264439 0.246242 0.240370 0.253634 0.249553 0.322689 0.227221 0.227680 0.225168 0.225126 0.225525 0.225597 0.227855 0.330350 0.388468 0.253500 0.255492 0.213771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O N C C C C C C C C C C C C C C C C C C C C C C C C 0.173577 -0.060183 -0.197225 -0.260529 -0.072917 -0.646980 0.285864 0.369116 0.170313 0.171481 0.506888 -0.138501 -0.131294 -0.128900 -0.152051 -0.137606 -0.143831 -0.106201 0.251163 -0.022797 -0.028584 -0.010128 -0.013623 -0.014406 -0.027507 -0.013564 0.179574 0.250183 -0.051331 0.00000 1.09307851e+00 -1.90819779e-01 -8.96001108e-01 3.07038038e+02 2.39259425e+01 3.10638162e+02 2.09019944e+01 -1.66817667e+01 2.50356846e+02 -5.8617 -0.0012 -0.0003 0.0005 7.6975 7.9527 13.4723 27.6642 35.3629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2178 27.4332 35.2312 40.3699 45.3971 53.7978 56.6002 59.2262 67.6707 82.6256 88.5111 95.6661 112.0026 143.8226 155.1916 173.3249 193.1875 220.1742 226.0950 258.7134 269.0443 286.8585 297.4511 311.1611 333.9531 345.7401 385.1339 404.9883 413.3696 421.9625 470.8340 484.4015 496.0354 498.9384 511.2845 556.7774 566.4607 573.3264 590.3744 612.8861 615.0319 617.9495 624.1201 627.0657 629.6876 666.4434 694.2887 707.6439 714.2602 719.5385 744.3464 753.8126 754.3520 767.3577 768.4350 792.2955 826.5357 861.0747 876.9211 880.0562 885.0211 888.2685 921.5997 933.5310 938.9142 951.1401 954.7731 979.5805 985.5157 986.1350 988.6078 990.0894 996.0862 998.7678 1010.5381 1022.5233 1030.5723 1032.6805 1041.3714 1075.1524 1085.7253 1093.4418 1095.9031 1108.4043 1154.5374 1166.1922 1172.4954 1173.3857 1174.2782 1186.3821 1196.1864 1232.8444 1239.3078 1245.9881 1250.2204 1286.8904 1290.0066 1303.8318 1305.0918 1321.2154 1330.2016 1371.1119 1376.3716 1387.2145 1404.6889 1425.3971 1431.3267 1439.0123 1442.4981 1450.4592 1463.8330 1465.0047 1476.2272 1479.4741 1485.2448 1585.0880 1591.2682 1592.1929 1609.1952 1613.0908 1614.7979 1618.0252 1688.3188 2997.7588 3028.0538 3090.9804 3099.2366 3101.7116 3109.2752 3122.9028 3125.7217 3129.5329 3131.1514 3137.2910 3143.1863 3144.2462 3148.6059 3153.5781 3156.1212 3162.9736 3165.5152 3168.2130 3526.5270 3548.1811 6.3316 8.0530 6.6526 5.3123 4.5639 7.0086 4.2487 5.2986 1.6957 4.6001 2.1576 3.6406 5.3183 4.3130 5.3474 7.1592 4.9633 3.4190 4.9023 4.9686 5.0313 4.8967 4.5908 4.2916 7.2143 4.3602 5.1346 2.9755 5.6671 3.2044 3.3105 4.7730 4.1452 3.7417 5.0191 3.2679 3.3319 1.9117 1.7619 6.7291 6.2740 2.4697 5.7265 1.6498 3.7576 5.7297 4.4630 1.8776 5.4136 5.1489 3.0548 1.3880 2.0467 1.8151 2.9755 2.3145 3.3490 1.2629 2.8809 1.8825 1.5358 2.6057 5.0619 4.1508 1.5748 1.4490 1.4433 1.6467 1.3722 1.4051 1.3473 5.0698 5.3585 1.3496 3.7899 2.2604 2.2534 2.0069 1.6468 2.0388 1.7650 2.1237 3.8215 1.8269 2.1126 1.2511 1.1972 1.0513 1.1668 1.8089 1.1204 2.5509 1.3465 2.1527 1.7601 1.4925 2.1039 1.5929 1.8984 1.3689 1.2064 7.0746 8.5106 1.2286 3.5235 1.0969 2.2258 2.2456 2.7751 1.0457 2.2771 1.3106 1.6107 2.2566 3.8162 6.1180 6.8317 6.7339 6.0704 6.7350 7.3105 6.9814 9.1356 1.0358 1.0574 1.0899 1.0981 1.1008 1.1025 1.0846 1.0850 1.0853 1.0880 1.0895 1.0913 1.0915 1.0951 1.0954 1.0950 1.1003 1.1009 1.0998 1.0643 1.0781 0.0007 0.0036 0.0049 0.0051 0.0055 0.0120 0.0080 0.0110 0.0046 0.0185 0.0100 0.0196 0.0393 0.0526 0.0759 0.1267 0.1091 0.0977 0.1476 0.1959 0.2146 0.2374 0.2393 0.2448 0.4740 0.3071 0.4487 0.2875 0.5705 0.3362 0.4324 0.6599 0.6009 0.5488 0.7730 0.5969 0.6299 0.3702 0.3618 1.4892 1.3983 0.5556 1.3142 0.3822 0.8778 1.4994 1.2675 0.5540 1.6272 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24.2721 5.4579 42.6390 30.0839 3.7508 51.5402 102.1668 52.6962 24.2260 1.3436 0.1768 4.8877 0.4255 1.1382 13.7557 4.2040 49.4908 2.2793 81.3119 2.9278 0.0330 0.1380 2.9690 0.2658 0.4410 0.0938 0.7018 2.0765 0.2517 4.7485 1.4465 11.1926 6.4141 12.5493 154.9070 4.6502 6.4504 12.0428 1.5259 2.5110 0.3273 20.7603 0.0457 6.8630 0.0534 4.5407 4.7420 13.9457 14.4512 23.7038 4.0358 40.1857 41.4036 0.3253 1.4995 21.1468 2.0796 1.1571 67.6045 0.5807 6.2811 5.7796 36.2359 13.0898 15.3557 20.0542 99.4071 145.9707 17.4939 4.8375 0.9221 1.1219 0.3777 9.5386 120.4114 8.4672 1.5874 171.7288 12.9706 9.6217 3.3430 7.7321 17.9499 1.1525 1.4863 0.5286 1.1404 5.1763 10.8171 21.0804 12.0768 17.3881 16.1680 25.6986 37.8371 26.3304 20.7029 35.0095 36.9301 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.06 0.02 0.15 -0.01 0.12 0.00 0.02 0.03 -0.15 0.17 -0.18 -0.02 0.06 -0.02 0.00 -0.03 0.01 0.05 -0.04 0.02 -0.01 -0.06 0.02 0.06 -0.06 0.03 0.02 -0.07 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