Gaussian 09 GINC-KIMIK2064 CBGUSER 000271776 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1812999999999 0 1 AuxInfo=1/0/N:15,12,18,17,9,16,14,11,7,8,5,13,10,6,3,4,2,1/CRV:13.3,14.3/rA:46OCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s1s4;s6;s4;s10;s14;s16s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23082.inp" -scrdir="/scratch/" chk=000271776.chk nprocshared=4 mem=3GB #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 000271776 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 13 46 3 5 6 12 4 7 19 8 13 15 9 20 21 10 14 11 22 23 9 24 25 26 27 11 16 28 29 30 31 32 33 34 17 35 36 37 38 39 18 40 41 18 42 43 44 45 1.4396 0.9802 1.5623 1.5506 1.524 1.5516 1.5608 1.5398 1.1228 1.5503 1.5485 1.5427 1.5288 1.1055 1.1084 1.3455 1.5072 1.5333 1.1092 1.1087 1.5298 1.1063 1.1086 1.1062 1.1082 1.5059 1.5096 1.1137 1.1096 1.096 1.0945 1.0928 1.1057 1.1043 1.5346 1.1112 1.1089 1.0924 1.0985 1.0969 1.5339 1.1104 1.1081 1.5317 1.1049 1.107 1.105 1.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 A96 A97 13 3 3 3 5 5 6 2 2 2 4 4 7 3 3 3 8 8 13 2 2 2 9 9 20 2 2 10 3 3 3 11 11 22 4 4 4 9 9 24 5 5 5 8 8 26 6 6 11 7 7 7 10 10 28 2 2 2 30 30 31 1 1 1 4 4 33 6 6 6 17 17 35 4 4 4 37 37 38 10 10 10 18 18 40 14 14 14 18 18 42 16 16 16 17 17 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 46 5 6 12 6 12 12 4 7 19 7 19 19 8 13 15 13 15 15 9 20 21 20 21 21 10 14 14 11 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 16 16 10 28 29 28 29 29 30 31 32 31 32 32 4 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 18 40 41 40 41 41 18 42 43 42 43 43 17 44 45 44 45 45 110.0431 109.1101 111.4914 109.0015 114.0201 106.7593 106.2156 115.5857 109.7439 105.9799 113.2048 104.8408 106.7185 109.9043 112.8745 109.0164 108.7177 108.1498 108.0561 112.8541 110.4267 108.7941 110.2157 109.1685 105.0699 121.4394 116.7017 121.8132 114.7623 109.5588 108.3408 109.2941 109.0634 105.4012 111.9256 109.7252 109.4184 109.8041 110.2242 105.5449 110.1989 110.0322 110.0793 110.0533 110.362 106.0376 123.8998 123.2857 112.8145 115.3059 109.0256 109.0269 108.2894 109.2503 105.4905 111.1278 111.0742 111.9854 106.8069 107.7851 107.8354 111.7429 102.3554 108.3097 112.3458 112.044 109.5588 113.4349 108.3358 110.1138 109.4632 109.1673 106.0588 112.3448 110.5501 111.3487 108.0702 107.6807 106.6051 113.2107 108.2913 110.3249 109.5905 109.2836 105.8732 110.2594 110.0825 109.8144 110.5011 109.8338 106.2732 110.1335 110.1535 109.8167 110.5595 109.8804 106.2251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 46 46 46 5 5 5 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 5 5 12 12 3 3 3 5 5 5 6 6 6 2 2 2 7 7 7 19 19 19 2 2 2 4 4 4 19 19 19 3 3 3 13 13 13 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 8 8 8 13 13 13 2 2 2 20 20 20 21 21 21 2 2 14 14 2 2 2 10 10 10 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 16 16 16 6 6 6 11 11 11 6 6 6 35 35 35 36 36 36 10 10 10 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 4 33 34 4 7 19 4 7 19 4 7 19 9 20 21 9 20 21 9 20 21 10 14 10 14 10 14 30 31 32 30 31 32 30 31 32 8 13 15 8 13 15 8 13 15 11 22 23 11 22 23 11 22 23 9 24 25 9 24 25 9 24 25 1 33 34 1 33 34 1 33 34 37 38 39 37 38 39 37 38 39 8 26 27 8 26 27 8 26 27 11 16 11 16 17 35 36 17 35 36 10 28 29 10 28 29 10 28 29 5 26 27 5 26 27 5 26 27 7 28 29 7 28 29 18 40 41 18 40 41 18 42 43 18 42 43 18 42 43 17 44 45 17 44 45 17 44 45 16 44 45 16 44 45 16 44 45 54.0889 174.5119 -69.8 49.2995 178.7934 -66.3276 -77.5282 51.9657 166.8448 165.5354 -64.9707 49.9083 -53.375 -177.2321 67.9453 71.9979 -51.8591 -166.6818 -171.034 65.109 -49.7137 -29.9458 152.47 -154.0482 28.3677 88.6696 -88.9145 64.939 -176.3028 -55.6684 -177.3305 -58.5724 62.062 -55.3044 63.4538 -175.9119 -49.861 71.685 -168.2339 -177.6516 -56.1056 63.9755 66.4112 -172.0428 -51.9617 -51.4781 -174.8473 70.6524 79.2966 -44.0725 -158.5729 -165.8848 70.746 -43.7543 53.6296 -68.5321 176.1105 -70.3694 167.469 52.1116 172.536 50.3743 -64.9831 178.4255 64.0318 -59.8133 -59.3599 -173.7537 62.4012 57.7946 -56.5992 179.5557 66.7321 -172.4543 -54.1466 -52.736 68.0776 -173.6147 -170.2566 -49.443 68.8647 59.5907 -178.8735 -62.3627 -176.436 -54.9002 61.6106 -61.5171 60.0188 176.5296 4.1384 -175.8094 -178.4014 1.6507 160.2038 -78.0448 37.5318 -17.3706 104.3808 -140.0427 26.6378 -95.3831 149.9241 150.1483 28.1274 -86.5654 -95.1002 142.8789 28.1861 -59.2329 179.2438 62.553 62.8836 -58.6397 -175.3305 178.7466 57.2232 -59.4676 -1.816 120.5994 -124.984 178.1368 -59.4479 54.9688 -15.7669 105.9676 -138.5884 164.28 -73.9854 41.4585 46.4393 168.6094 -74.7199 -74.6806 47.4895 164.1601 169.6329 -68.197 48.4736 44.6299 166.8369 -76.5078 -76.3733 45.8337 162.489 168.0264 -69.7666 46.8887 -60.4275 177.6058 60.6722 177.6497 55.683 -61.2507 60.7202 -61.2465 -178.1802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12872 LenP2D= 42466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.82D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00232 0.00269 0.00424 0.00448 0.00510 0.00572 0.00609 0.00641 0.00808 0.00967 0.01004 0.01123 0.01838 0.02191 0.02488 0.02894 0.02988 0.03371 0.03741 0.03983 0.04014 0.04165 0.04242 0.04569 0.04629 0.04745 0.04801 0.04919 0.04939 0.05012 0.05263 0.05305 0.05328 0.05383 0.05488 0.05543 0.05574 0.05576 0.05707 0.05738 0.05980 0.06021 0.06128 0.06901 0.07179 0.07201 0.07718 0.07801 0.07925 0.08373 0.08485 0.08614 0.08668 0.08825 0.09042 0.09138 0.09587 0.09613 0.09739 0.09997 0.11348 0.11840 0.11965 0.12143 0.12337 0.13840 0.14084 0.14798 0.15632 0.15852 0.15890 0.15989 0.16016 0.16045 0.16165 0.16293 0.18117 0.18641 0.19477 0.20784 0.23217 0.23530 0.24474 0.24858 0.25449 0.27281 0.27703 0.27837 0.28011 0.28113 0.28246 0.28336 0.28402 0.28556 0.28824 0.28958 0.30521 0.30803 0.31101 0.31219 0.31287 0.31883 0.32418 0.32457 0.32554 0.32630 0.32703 0.32705 0.32764 0.32769 0.32799 0.32862 0.32878 0.32908 0.32942 0.32992 0.33034 0.33141 0.33156 0.33354 0.33483 0.33769 0.33963 0.34174 0.34207 0.34372 0.34518 0.34804 0.39391 0.50835 0.51306 RFO step: Lambda=-1.36584415D-07. 1 2 0.00102543 0.00000057 0.00000043 0.00000013 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 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 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 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0.00014 0.00026 0.00047 0.00058 -0.00056 -0.00043 -0.00051 -0.00084 -0.00071 -0.00079 -0.00081 -0.00109 -0.00100 -0.00053 -0.00082 -0.00072 -0.00045 -0.00030 -0.00034 -0.00027 -0.00013 -0.00017 -0.00023 -0.00008 -0.00012 0.00031 0.00021 0.00029 0.00059 0.00049 0.00058 0.00055 0.00046 0.00054 0.00025 0.00031 0.00023 0.00012 0.00017 0.00009 0.00008 0.00014 0.00005 2.79199 1.87008 2.98793 2.95116 2.92975 2.96051 2.99979 2.93815 2.10496 2.94240 2.95195 2.93596 2.91011 2.08851 2.09884 2.58367 2.89236 2.92790 2.08946 2.08959 2.90960 2.09659 2.09325 2.09315 2.09666 2.87402 2.88509 2.09760 2.10047 2.08428 2.09075 2.09282 2.08120 2.09014 2.91899 2.10076 2.09545 2.09156 2.08793 2.08782 2.91452 2.10202 2.09838 2.91306 2.09192 2.09541 2.09142 2.09518 1.89673 1.91622 1.95996 1.89866 1.96892 1.85037 1.86448 2.04565 1.90910 1.82970 2.00331 1.79787 1.85565 1.90736 1.97818 1.90886 1.91100 1.87586 1.87975 1.99452 1.92155 1.87628 1.93443 1.87967 1.85027 2.12339 2.04335 2.11243 1.99663 1.92895 1.88133 1.91153 1.89670 1.84175 1.96876 1.89382 1.91116 1.88673 1.95389 1.84418 1.89884 1.91596 1.92642 1.92335 1.93956 1.85962 2.15365 2.14734 1.98210 2.01381 1.93199 1.90440 1.88590 1.89359 1.82430 1.95453 1.92967 1.93033 1.87378 1.89510 1.87781 1.97439 1.80276 1.92706 1.91456 1.94163 1.89730 1.98495 1.91547 1.91142 1.90588 1.90122 1.83918 1.93815 1.91468 1.95649 1.89376 1.88437 1.87419 1.98479 1.90063 1.89921 1.91293 1.92164 1.83882 1.92518 1.91785 1.91067 1.93754 1.90195 1.86965 1.91067 1.92523 1.91488 1.93801 1.90532 1.86921 1.30519 -2.90946 -0.88357 0.75617 3.07540 -1.22399 -1.44928 0.86996 2.85375 2.77386 -1.19009 0.79371 -0.87036 -3.06050 1.21471 1.33000 -0.86014 -2.86811 -2.91845 1.17460 -0.83337 -0.45254 2.78443 -2.62921 0.60775 1.62764 -1.41858 1.13708 -3.05734 -0.97925 -3.08631 -0.99754 1.08056 -0.98239 1.10638 -3.09872 -0.79760 1.33889 -2.84673 -3.07383 -0.93734 1.16022 1.20031 -2.94638 -0.84882 -0.93565 -3.10276 1.17590 1.40534 -0.76177 -2.76629 -2.90255 1.21353 -0.79100 0.94675 -1.14320 3.13509 -1.22948 2.96375 0.95885 3.01656 0.92661 -1.07829 -3.04408 1.23665 -0.86319 -0.90961 -2.91206 1.27129 1.12507 -0.87738 -2.97722 1.07364 -3.11627 -1.03579 -0.99520 1.09807 -3.10464 -3.05271 -0.95944 1.12104 1.04165 -3.13558 -1.09081 -3.05818 -0.95222 1.09255 -1.04152 1.06444 3.10921 0.04312 -3.11437 3.08560 -0.07189 2.81507 -1.32751 0.68354 -0.23179 1.90882 -2.36332 0.54787 -1.60043 2.68439 2.72423 0.57593 -1.42243 -1.55517 2.57971 0.58135 -1.07907 3.10271 1.04540 1.01497 -1.08644 3.13944 3.03912 0.93771 -1.11959 -0.08201 2.09052 -2.22430 3.07412 -1.03653 0.93183 -0.21559 1.92299 -2.36435 2.91152 -1.23309 0.76276 0.80527 2.94697 -1.28745 -1.34061 0.80110 2.84987 2.94243 -1.19905 0.84972 0.78054 2.91809 -1.30997 -1.35124 0.78630 2.84143 2.91699 -1.22865 0.82648 -1.07915 3.07413 1.01722 3.07391 0.94400 -1.11290 1.01882 -1.11109 3.11519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.005190 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.307364e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 13 46 3 5 6 12 4 7 19 8 13 15 9 20 21 10 14 11 22 23 9 24 25 26 27 11 16 28 29 30 31 32 33 34 17 35 36 37 38 39 18 40 41 18 42 43 44 45 1.4775 0.9896 1.5811 1.5618 1.5504 1.5666 1.5874 1.5549 1.1139 1.5572 1.5622 1.5536 1.54 1.1052 1.1106 1.3672 1.5306 1.5494 1.1057 1.1058 1.5397 1.1095 1.1077 1.1076 1.1095 1.5209 1.5267 1.11 1.1115 1.103 1.1064 1.1075 1.1013 1.1061 1.5447 1.1116 1.1089 1.1068 1.1049 1.1048 1.5423 1.1123 1.1105 1.5415 1.107 1.1088 1.1067 1.1087 -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 = -0.0001|-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 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 A93 A94 A95 A96 A97 13 3 3 3 5 5 6 2 2 2 4 4 7 3 3 3 8 8 13 2 2 2 9 9 20 2 2 10 3 3 3 11 11 22 4 4 4 9 9 24 5 5 5 8 8 26 6 6 11 7 7 7 10 10 28 2 2 2 30 30 31 1 1 1 4 4 33 6 6 6 17 17 35 4 4 4 37 37 38 10 10 10 18 18 40 14 14 14 18 18 42 16 16 16 17 17 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 46 5 6 12 6 12 12 4 7 19 7 19 19 8 13 15 13 15 15 9 20 21 20 21 21 10 14 14 11 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 16 16 10 28 29 28 29 29 30 31 32 31 32 32 4 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 18 40 41 40 41 41 18 42 43 42 43 43 17 44 45 44 45 45 108.6911 109.7959 112.2998 108.7767 112.8069 106.0148 106.8354 117.2124 109.394 104.8381 114.7672 103.01 106.3157 109.2953 113.3301 109.3514 109.51 107.482 107.6991 114.2603 110.0995 107.5074 110.8406 107.7063 106.0086 121.6668 117.0753 121.026 114.4152 110.5048 107.7947 109.5277 108.6686 105.5191 112.809 108.5274 109.5044 108.0881 111.9428 105.6531 108.7839 109.7896 110.3642 110.205 111.1354 106.5473 123.3973 123.0349 113.5621 115.3842 110.6889 109.1154 108.0537 108.4955 104.5283 111.983 110.5732 110.5919 107.3545 108.583 107.594 113.1511 103.2739 110.4084 109.6967 111.2392 108.7078 113.728 109.7633 109.5047 109.1876 108.9357 105.3828 111.0436 109.7013 112.1066 108.5028 107.9669 107.3821 113.723 108.9053 108.8064 109.6098 110.0981 105.3531 110.2942 109.8844 109.4844 111.0116 108.978 107.1197 109.4743 110.3077 109.7167 111.0437 109.165 107.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 46 46 46 5 5 5 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 5 5 12 12 3 3 3 5 5 5 6 6 6 2 2 2 7 7 7 19 19 19 2 2 2 4 4 4 19 19 19 3 3 3 13 13 13 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 8 8 8 13 13 13 2 2 2 20 20 20 21 21 21 2 2 14 14 2 2 2 10 10 10 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 16 16 16 6 6 6 11 11 11 6 6 6 35 35 35 36 36 36 10 10 10 40 40 40 41 41 41 14 14 14 42 42 42 43 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 13 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 4 33 34 4 7 19 4 7 19 4 7 19 9 20 21 9 20 21 9 20 21 10 14 10 14 10 14 30 31 32 30 31 32 30 31 32 8 13 15 8 13 15 8 13 15 11 22 23 11 22 23 11 22 23 9 24 25 9 24 25 9 24 25 1 33 34 1 33 34 1 33 34 37 38 39 37 38 39 37 38 39 8 26 27 8 26 27 8 26 27 11 16 11 16 17 35 36 17 35 36 10 28 29 10 28 29 10 28 29 5 26 27 5 26 27 5 26 27 7 28 29 7 28 29 18 40 41 18 40 41 18 42 43 18 42 43 18 42 43 17 44 45 17 44 45 17 44 45 16 44 45 16 44 45 16 44 74.7154 -166.7627 -50.6977 43.3061 176.1832 -70.1531 -83.0567 49.8205 163.4841 158.9049 -68.218 45.4456 -49.9004 -175.3835 69.5695 76.1748 -49.3082 -164.3553 -167.2373 67.2796 -47.7674 -25.9312 159.5489 -150.6503 34.8298 93.2504 -81.2695 65.0967 -175.2268 -56.1542 -176.8863 -57.2099 61.8627 -56.3431 63.3333 -177.5941 -45.641 76.7946 -163.0475 -176.066 -53.6304 66.5275 68.8377 -168.7266 -48.5688 -53.5584 -177.7309 67.4317 80.5748 -43.5976 -158.4351 -166.2601 69.5674 -45.27 54.2067 -65.5399 179.5883 -70.4881 169.7653 54.8936 172.7844 53.0378 -61.834 -174.4134 70.8589 -49.4484 -52.097 -166.8248 72.8679 64.4935 -50.2343 -170.5416 61.6063 -178.464 -59.2585 -56.9353 62.9944 -177.8 -174.8431 -54.9134 64.2922 59.7263 -179.6042 -62.4478 -175.1816 -54.512 62.6443 -59.6317 61.0378 178.1942 2.4684 -178.46 176.7736 -4.1549 161.2739 -76.0824 39.1504 -13.2833 109.3603 -135.4068 31.3345 -91.7493 153.7512 156.0262 32.9424 -81.5571 -89.1717 147.7445 33.245 -61.8365 177.7501 59.8689 58.1631 -62.2502 179.8685 174.1135 53.7002 -64.1811 -4.6667 119.8025 -127.4137 176.1825 -59.3483 53.4355 -12.3057 110.2416 -135.4103 166.8486 -70.6041 43.7441 46.164 168.8663 -73.7455 -76.7955 45.9068 163.295 168.6016 -68.6961 48.6921 44.7044 167.1822 -75.0726 -77.4544 45.0234 162.7687 167.0996 -70.4226 47.3227 -61.8453 176.117 58.2696 176.1153 54.0776 -63.7697 58.3693 -63.6684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 AuxInfo=1/0/N:15,12,18,17,9,16,14,11,7,8,5,13,10,6,3,4,2,1/CRV:13.3,14.3/rA:46OCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s1s4;s6;s4;s10;s14;s16s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.592268 0.000000 3.863755 1.562266 0.000000 2.474304 2.642469 1.560752 0.000000 4.766760 1.550581 2.535962 2.994576 0.000000 4.547566 1.524037 2.551067 3.307624 2.578926 0.000000 4.401826 2.537124 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0.13984 0.51269 0.30182 0.51812 0.28073 0.51437 0.28768 0.51557 0.27327 0.51676 0.26154 0.51432 0.27055 0.51941 0.30753 0.51535 0.28839 0.51719 0.26908 0.51414 0.27138 0.51322 0.26536 0.51702 0.24660 0.51658 0.26716 0.51747 0.26288 0.52009 0.26807 0.51985 0.25889 0.51375 0.27602 0.51554 0.26845 0.51700 0.27112 0.51028 0.24793 0.51720 0.26879 0.51206 0.27649 0.51406 0.26976 0.51640 0.27911 0.51436 0.28220 0.51651 0.27776 0.51433 0.28007 0.49557 0.18282 0.6830 -2.0533 -0.5106 2.2233 -112.1438 -117.1778 -111.2493 6.1504 0.6480 -5.3282 1.3799 -3.6542 2.2743 6.1504 0.6480 -5.3282 5.0645 -20.6996 7.1899 15.5340 -14.3146 3.3607 -3.6228 -7.9926 -15.6025 6.7384 -2978.9784 -1475.6182 -1167.8922 27.6115 -45.8797 29.8314 -36.2555 -52.8863 -5.8325 -766.5071 -675.0573 -471.1692 -11.0865 27.6726 12.2065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:15,12,18,17,9,16,14,11,7,8,5,13,10,6,3,4,2,1/CRV:13.3,14.3/rA:46OCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s1s4;s6;s4;s10;s14;s16s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.704332 0.000000 3.949026 1.581144 0.000000 2.537442 2.704706 1.587414 0.000000 4.785603 1.561764 2.571329 3.029169 0.000000 4.775397 1.550357 2.600762 3.455992 2.592264 0.000000 4.550395 2.559408 1.554918 2.646839 3.938202 2.950813 0.000000 2.939817 3.037796 2.564829 1.557191 2.503802 3.965996 3.984343 0.000000 3.670951 2.605200 2.991087 2.579580 1.539981 3.296872 4.429015 1.539653 0.000000 4.743678 2.549230 2.942501 3.727188 3.821569 1.367244 2.595028 4.654434 4.307432 0.000000 4.592612 3.019223 2.609637 3.403523 4.452958 2.543931 1.549431 4.714016 4.854288 1.520872 0.000000 6.209099 1.566635 2.559103 4.000470 2.498696 2.502969 3.083142 4.321724 3.906696 3.347992 3.693693 0.000000 1.477543 3.419533 2.631457 1.562205 3.855207 3.477328 3.132803 2.547587 3.153784 3.386035 3.177386 4.878687 0.000000 5.645339 2.628044 3.979837 4.661419 2.974088 1.530622 4.476593 4.780388 3.664958 2.523779 3.951984 3.283244 4.569500 0.000000 3.024081 4.006393 2.562809 1.553605 4.360081 4.868725 3.174252 2.508397 3.905317 4.940068 4.202970 5.026998 2.515930 6.167896 0.000000 5.507075 3.979539 4.446899 5.047030 5.092218 2.544826 3.954928 5.934724 5.457780 1.526726 2.549571 4.672811 4.348836 2.990105 6.237512 0.000000 6.535862 3.971164 5.175255 5.867129 4.513788 2.575187 5.306499 6.168693 5.112387 2.882594 4.384343 4.434175 5.489474 1.544671 7.331769 2.517945 0.000000 5.962445 4.462971 5.282719 5.749030 5.196196 2.917513 5.159424 6.297194 5.484493 2.569846 3.919371 5.203930 5.003534 2.532585 7.118232 1.542275 1.541506 0.000000 4.667463 2.154709 1.113872 2.134644 2.825223 3.493396 2.152118 2.778770 3.386695 3.947226 3.514972 2.595860 3.510727 4.767150 2.599541 5.469745 6.042187 6.299344 0.000000 5.569609 2.201553 3.536141 4.061056 1.105180 2.765845 4.748068 3.477328 2.191797 4.121938 5.040064 2.787877 4.681500 2.552631 5.446510 5.186835 4.059154 5.003359 3.829781 0.000000 5.398395 2.171697 2.854226 3.374753 1.110648 3.509118 4.275786 2.705271 2.155334 4.677896 5.093662 2.581734 4.521572 3.959875 4.418141 6.038063 5.488012 6.238615 2.655362 1.769742 0.000000 4.481903 3.531463 2.201113 2.790313 4.759662 3.974635 1.105724 4.268255 5.029683 3.492972 2.183737 4.077950 3.235675 5.504631 2.761112 4.714133 6.305745 5.999835 2.555019 5.667200 5.000939 0.000000 5.627389 2.823778 2.165952 3.542808 4.262214 3.332668 1.105751 4.717659 5.056290 3.077919 2.172612 2.735124 4.207763 4.767894 3.970245 4.389229 5.552084 5.599574 2.352122 4.977221 4.433280 1.760561 0.000000 3.908983 3.344217 2.823447 2.180297 2.698161 4.573561 4.291038 1.109462 2.159201 5.342182 5.294141 4.308552 3.497951 5.401391 2.659953 6.727433 6.865671 7.144346 2.579835 3.696008 2.423292 4.523796 4.833334 0.000000 2.525225 4.086866 3.531838 2.191732 3.487317 4.841609 4.819084 1.107709 2.207299 5.424114 5.448242 5.421657 2.736151 5.570836 2.748712 6.579223 6.887832 6.878100 3.766247 4.354405 3.700681 4.942983 5.647427 1.766665 0.000000 4.351679 3.552169 4.017694 3.535911 2.180213 4.250455 5.499938 2.185248 1.107610 5.341840 5.956851 4.668924 4.109074 4.340970 4.690436 6.419510 5.780037 6.271261 4.247621 2.496161 2.492526 6.076836 6.074856 2.511897 2.515772 0.000000 3.276182 2.886632 3.352271 2.847596 2.189003 3.023802 4.564348 2.198516 1.109518 3.903804 4.634236 4.335199 2.831551 3.226551 4.291088 4.824346 4.505641 4.698811 4.028626 2.557423 3.086499 5.189923 5.307377 3.095729 2.596172 1.777030 0.000000 4.019909 3.773374 3.138671 3.430007 5.038569 3.234981 2.201806 4.824648 5.119994 2.142753 1.109963 4.682171 2.775961 4.553306 4.079575 2.773567 4.896706 4.121603 4.093535 5.679926 5.734295 2.385272 3.047109 5.532096 5.361407 6.215379 4.764476 0.000000 5.630720 3.828952 3.508377 4.446525 5.345239 3.282122 2.182682 5.778173 5.897415 2.149652 1.111499 4.140563 4.250139 4.559924 5.092687 2.735158 4.726826 4.233894 4.257739 5.851034 5.927469 2.660780 2.345430 6.285535 6.536810 6.991876 5.690302 1.756823 0.000000 6.588753 2.228120 2.861817 4.425301 3.489352 2.731946 2.785603 5.058068 4.788574 3.145821 3.268421 1.102963 5.163320 3.667590 5.320589 4.373752 4.514546 5.136155 2.974252 3.786539 3.640436 3.773906 2.153476 5.102595 6.136843 5.644866 5.092393 4.350347 3.439451 0.000000 6.896854 2.212807 3.532325 4.851741 2.708604 2.770655 4.094905 4.952300 4.218539 3.789630 4.460689 1.106356 5.619829 3.004138 5.999502 4.900194 4.087847 5.143276 3.620679 2.538967 2.843085 5.131880 3.752866 4.961139 6.028955 4.821414 4.582214 5.453542 4.850880 1.780035 0.000000 6.540120 2.213879 2.768330 4.134343 2.749223 3.483621 3.453551 4.314542 4.116541 4.309692 4.415171 1.107467 5.290532 4.275060 4.917037 5.706254 5.508329 6.277875 2.335284 3.186495 2.361955 4.267819 3.007303 4.018687 5.415429 4.758737 4.780857 5.354861 4.868978 1.794864 1.786398 0.000000 2.035487 3.959655 2.961872 2.193865 4.699798 3.886162 2.902414 3.494633 4.191992 3.406138 2.790092 5.265553 1.101290 5.121633 2.662680 4.242720 5.847594 5.162392 3.832359 5.533657 5.326709 2.746230 4.005298 4.319055 3.685831 5.182683 3.877380 2.102175 3.733568 5.329425 6.092852 5.700932 0.000000 2.132194 3.083222 2.819521 2.217149 3.530556 2.731368 3.311350 2.913885 2.945307 2.697798 2.970934 4.591468 1.106058 3.635174 3.491973 3.513259 4.465259 3.971700 3.847319 4.150887 4.407508 3.718313 4.314604 3.935600 3.237593 3.921066 2.320373 2.692381 4.043617 4.890997 5.167655 5.196837 1.793765 0.000000 5.224867 3.021387 4.265104 4.589030 2.876042 2.174670 5.005859 4.434662 3.152538 3.177781 4.546812 3.969799 4.388816 1.111631 6.141485 3.596903 2.179548 2.911291 5.062286 2.395604 3.935618 5.949392 5.460800 5.148490 5.072678 3.671693 2.530190 4.961165 5.308223 4.532173 3.725650 4.829813 5.110485 3.416890 0.000000 6.439620 2.748493 4.290995 5.150221 2.873509 2.169286 4.899797 5.101697 3.898604 3.316390 4.621842 2.941271 5.343554 1.108878 6.617403 3.905724 2.174231 3.480397 4.864914 2.175727 3.661394 5.974864 4.988079 5.527852 5.979849 4.423203 3.725570 5.371290 5.151301 3.456504 2.324333 3.855736 5.942702 4.511732 1.766155 0.000000 4.002379 4.204691 2.823927 2.207616 4.418072 5.336567 3.577579 2.729401 4.140712 5.573214 4.854905 4.974120 3.497074 6.605340 1.106794 6.974619 7.874850 7.839724 2.397211 5.522132 4.195226 3.208499 4.124592 2.406044 3.075205 4.796001 4.768154 4.920450 5.674696 5.333747 5.951998 4.621844 3.723901 4.375056 6.616512 6.887758 0.000000 2.617589 4.855381 3.528870 2.189042 5.004529 5.606168 4.161715 2.759644 4.230998 5.664627 4.998643 6.003604 2.698546 6.804476 1.104912 6.845418 7.948363 7.634014 3.637581 6.059457 5.105527 3.700117 5.029235 3.014841 2.536175 4.875473 4.521461 4.683724 5.923439 6.354405 6.922310 5.913346 2.889342 3.763008 6.625654 7.324151 1.794996 0.000000 3.467959 4.377484 2.819696 2.219531 5.051793 5.076237 2.842516 3.497450 4.768943 4.866724 3.833500 5.269729 2.813507 6.497736 1.104847 6.087603 7.511037 7.160406 2.929347 6.114630 5.164046 2.093228 3.621638 3.689496 3.780724 5.649868 5.037595 3.616587 4.569931 5.335367 6.310427 5.224025 2.506187 3.782826 6.611213 7.004655 1.788880 1.780703 0.000000 6.497850 4.535019 5.014840 5.832452 5.781486 3.191507 4.282160 6.798195 6.344181 2.160694 2.881296 4.895470 5.269531 3.603198 6.929801 1.112318 2.907049 2.183427 5.943173 5.833677 6.642943 5.036341 4.476009 7.501244 7.516406 7.315113 5.804600 3.266414 2.624366 4.375879 5.075697 5.936256 5.049606 4.522618 4.399032 4.326366 7.600857 7.625873 6.668637 0.000000 5.174567 4.638893 4.793129 5.132072 5.733565 3.324462 4.177448 6.144814 5.859818 2.158024 2.672908 5.494180 4.165536 3.903532 6.177741 1.110453 3.478074 2.188317 5.859913 5.954022 6.685238 4.714511 4.774545 7.015061 6.648372 6.843274 5.149546 2.440678 2.858774 5.182244 5.849767 6.461659 3.862711 3.433833 4.318695 4.895139 7.035383 6.666821 5.927808 1.767604 0.000000 7.170046 4.798262 6.088142 6.674171 5.059172 3.513758 6.352988 6.783644 5.569658 3.949523 5.462860 5.249063 6.265266 2.185097 8.184359 3.492231 1.107001 2.196681 6.925379 4.416935 6.028618 7.352330 6.609444 7.487598 7.434824 6.067450 4.911190 5.918359 5.827503 5.440930 4.744098 6.278783 6.714773 5.199470 2.427596 2.567782 8.716943 8.736251 8.446036 3.869627 4.346266 0.000000 7.314628 4.232443 5.447274 6.380095 4.974276 2.939276 5.381454 6.796384 5.812804 3.106277 4.474240 4.320243 6.139794 2.181321 7.772413 2.730009 1.108846 2.171986 6.226349 4.522336 5.829725 6.411763 5.417416 7.389941 7.612626 6.518358 5.346058 5.142595 4.580430 4.196923 3.899092 5.409115 6.388384 5.193190 3.081423 2.432713 8.245342 8.495908 7.857897 2.683655 3.792835 1.782600 0.000000 6.871174 5.530399 6.333039 6.806386 6.278861 3.980698 6.077671 7.388429 6.570034 3.509239 4.730956 6.160191 5.977660 3.503700 8.134911 2.188204 2.196880 1.106725 7.348054 6.024512 7.314087 6.877878 6.464863 8.248007 7.936127 7.324314 5.750857 4.864916 4.858350 5.997053 6.036131 7.253329 6.042193 4.962428 3.872235 4.339397 8.885538 8.631117 8.111423 2.434410 2.601175 2.517628 2.548202 0.000000 5.299292 4.598568 5.321133 5.481791 5.100642 3.153376 5.394962 5.900414 5.079882 2.948751 4.233183 5.607325 4.560691 2.749460 6.870995 2.182135 2.174334 1.108742 6.377626 4.949627 6.196404 6.155125 6.009173 6.842933 6.331364 5.799717 4.149690 4.226907 4.758601 5.701260 5.601310 6.618886 4.831059 3.482948 2.694369 3.800254 7.658343 7.242932 7.008569 3.085259 2.445742 2.551307 3.086597 1.781985 0.000000 0.989588 4.730355 4.234767 2.834554 4.506478 4.822995 5.083041 2.708579 3.190909 5.027344 5.135599 6.273033 2.024737 5.468503 3.544653 5.778869 6.432253 5.996917 4.917977 5.190383 5.141291 5.167152 6.115270 3.724026 2.130829 3.688215 2.732452 4.689704 6.215846 6.792706 6.843223 6.598073 2.859398 2.340147 4.877304 6.212762 4.377299 3.130642 4.190652 6.825248 5.561510 6.942647 7.295215 6.926247 5.240545 0.000000 0.6024932 0.3401118 0.3191773 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= 233 233 233 234 234 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12820 LenP2D= 42109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.59D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 232 233 233 233 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -738.331992229979 -738.450976797118 -0.118984567139 -738.776660944731 -0.325684147612 -738.778342355603 -0.001681410872 -738.784917545627 -0.006575190025 -738.785761266332 -0.000843720704 -738.785790465515 -0.000029199184 -738.785792378765 -0.000001913249 -738.785680390983 0.000111987782 -738.785682729105 -0.000002338122 -738.785682638728 0.000000090377 -738.785682811069 -0.000000172341 -738.785682816209 -0.000000005140 -738.785682817662 -0.000000001452 -738.785682817761 -0.000000000099 -738.785682817796 -0.000000000035 -738.785682818 16 7.354294523626e+02 -4.773716551875e+03 1.770973202872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 402653184 MDV= 11402062 LenX= 11402062 LenY= 11345925 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68719187e-01 -8.07825883e-01 -2.00882819e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012416592 0.018213459 0.012626452 -0.006483912 -0.006886512 -0.006195788 -0.003192819 -0.005446100 -0.005067065 -0.003801162 0.000192100 -0.002898454 0.003391105 -0.003159301 0.001831539 -0.003097291 -0.010328850 0.006397150 -0.006482749 -0.000258796 -0.012556624 -0.000046760 0.001103175 0.001660560 -0.000982133 -0.003498707 0.007375343 0.004616856 0.015292192 -0.007448717 -0.001831617 0.005453273 -0.002773930 0.003026564 0.003598076 -0.002384336 0.006074101 0.002708166 -0.000368332 0.006000748 -0.005270258 0.003631692 -0.000901001 0.005956948 0.002203641 0.005335724 0.002704482 0.002809840 0.003521565 -0.002817416 0.003384557 0.005147561 0.004067811 0.002605475 0.002797131 0.002817872 0.003129602 0.000074333 0.000180269 -0.000128757 -0.001905307 0.001239046 -0.001472116 0.003315570 -0.001759367 -0.001655021 -0.000855005 0.000544374 0.001617327 -0.000069329 -0.000693540 -0.001311375 -0.003442104 -0.002007800 0.000740291 -0.000408780 -0.000921838 0.000625895 -0.000656631 -0.000644526 0.000102772 0.005243518 -0.000634565 -0.002311611 0.000966334 0.001630978 0.000154105 0.002282413 0.002378799 -0.003457780 0.005140327 -0.005208625 0.003167825 -0.007767346 -0.005379342 -0.002720368 0.000128948 -0.006207751 0.000065255 0.002496694 -0.000099771 -0.004417754 0.001840903 -0.001870574 0.001317114 0.000434319 0.000729589 0.000913504 -0.003619779 -0.007767500 -0.003574486 -0.001972638 0.001485164 0.003252224 -0.000449569 0.003524833 -0.002805990 0.001197657 0.001358963 -0.000680231 -0.001354869 0.000735468 -0.001445360 0.000441326 -0.000809882 0.001627783 -0.000226950 0.000789038 -0.001876728 0.001536566 0.000802264 0.000104816 -0.001551108 -0.001018010 0.000586579 -0.001494813 -0.004817309 0.005619481 0.018213459 0.004301894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.795474744012 -738.795513502253 -0.000038758241 -738.795512481103 0.000001021150 -738.795513996076 -0.000001514973 -738.795514008523 -0.000000012447 -738.795514011384 -0.000000002861 -738.795514011622 -0.000000000237 -738.795514011642 -0.000000000020 -738.795514011654 -0.000000000012 -738.795514012 9 7.347358808230e+02 -4.723774296631e+03 1.746475098295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 402653184 MDV= 11402062 LenX= 11402062 LenY= 11345925 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747672 -9.924239 -9.908094 -9.903147 -9.895342 -9.890011 -9.889499 -9.889276 -9.888257 -9.888048 -9.887971 -9.886568 -9.886199 -9.885134 -9.884823 -9.884641 -9.877943 -9.869079 -0.912376 -0.775416 -0.744278 -0.709501 -0.708398 -0.675795 -0.652462 -0.646327 -0.603300 -0.600628 -0.597528 -0.555996 -0.549994 -0.532627 -0.503456 -0.495499 -0.473885 -0.433835 -0.428352 -0.422962 -0.408732 -0.404622 -0.401028 -0.383465 -0.381580 -0.375096 -0.370818 -0.362732 -0.358068 -0.349281 -0.342076 -0.333763 -0.331315 -0.322230 -0.319147 -0.312144 -0.305168 -0.304675 -0.297528 -0.295710 -0.289539 -0.284559 -0.279426 -0.276566 -0.270529 -0.262418 -0.245278 -0.244395 -0.231917 -0.206129 -0.182974 -0.000801 0.035930 0.070092 0.078377 0.087656 0.094017 0.099639 0.106123 0.110861 0.115188 0.118561 0.120157 0.133094 0.134273 0.137257 0.140732 0.144667 0.148140 0.152311 0.153701 0.156181 0.158783 0.165437 0.172898 0.177805 0.181654 0.183465 0.189221 0.192834 0.199720 0.201449 0.202283 0.207311 0.210026 0.212235 0.220580 0.223383 0.230851 0.234021 0.237006 0.244353 0.249288 0.253227 0.254883 0.264453 0.265706 0.270175 0.278967 0.295125 0.298630 0.305436 0.311563 0.325349 0.329455 0.339695 0.344392 0.349243 0.359191 0.360889 0.365236 0.373607 0.384337 0.388852 0.395400 0.403805 0.410754 0.416222 0.422126 0.425884 0.440741 0.444965 0.459686 0.464963 0.478241 0.479633 0.488215 0.507452 0.513154 0.520629 0.524600 0.531838 0.534804 0.547638 0.559820 0.575238 0.581084 0.598219 0.602486 0.605277 0.625753 0.638943 0.651477 0.684285 0.694955 0.705140 0.731562 0.763967 0.804143 0.831341 0.837315 0.863662 0.878061 0.889739 0.902928 0.906019 0.920766 0.935910 0.948721 0.957321 0.973100 0.992029 0.995756 0.996646 1.015341 1.024441 1.045620 1.058426 1.071239 1.089900 1.097431 1.100827 1.117169 1.125417 1.128101 1.140896 1.152427 1.164111 1.180041 1.190077 1.193661 1.203237 1.222775 1.231204 1.241549 1.259714 1.270553 1.279525 1.317040 1.327581 1.330354 1.388279 1.398279 1.442913 1.458229 1.479902 1.502109 1.514504 1.564160 1.728169 22.422609 22.513251 22.580646 22.599749 22.618370 22.635956 22.642643 22.651631 22.682389 22.685097 22.697292 22.700170 22.709223 22.733846 22.745579 22.765827 22.837036 41.527049 29.118652 15.958173 15.959231 15.959554 15.958188 15.954211 15.955297 15.956714 15.956533 15.957430 15.956986 15.958109 15.957994 15.956951 15.956791 15.956640 15.955805 15.955789 2.536806 1.307577 1.355662 1.331640 1.390064 1.411145 1.481147 1.458738 1.473377 1.402935 1.406394 1.400738 1.346309 1.369505 1.340738 1.423311 1.277800 1.302822 1.080021 0.979657 1.004667 1.058621 1.039338 1.102952 1.111410 0.987355 1.111948 1.146021 1.233991 1.175339 1.125678 1.092075 1.175536 1.127246 1.295740 1.172897 1.232997 1.366110 1.258323 1.171063 1.287630 1.278995 1.212194 1.161176 1.499407 1.654493 1.475996 1.452486 1.473995 2.119020 1.297810 1.414268 1.335552 1.123320 1.100358 1.039623 1.140885 1.109116 1.131460 1.087126 1.456645 1.257122 1.129944 1.227465 1.216475 1.093873 1.127777 1.297532 1.171111 1.128648 1.321234 1.209704 1.185478 0.985591 1.155581 1.375610 1.319636 1.292558 1.201673 1.184637 1.247665 1.275582 1.462053 1.353070 1.266205 1.239269 1.352696 1.422720 1.359101 1.400557 1.384583 1.363066 1.266666 1.433848 1.479340 1.573592 1.479467 1.513100 1.451290 1.409572 1.393219 1.374464 1.479517 1.781403 1.816551 1.608103 1.994567 2.014714 1.657259 1.482291 1.709596 1.873409 1.779428 1.976444 1.936287 1.985308 2.205970 2.537380 1.843897 2.022664 2.047861 2.152215 2.052149 1.883292 1.798765 2.270629 2.397277 2.023732 2.140434 2.312894 2.103324 2.060771 2.931234 2.093679 1.954986 1.884505 1.875090 1.957205 2.123517 2.037588 2.340918 2.064219 2.426429 2.165785 2.095654 2.079204 2.034387 2.012535 2.305516 2.509907 2.438194 2.393563 2.683969 2.912269 3.011843 2.720352 2.429840 2.994839 3.069373 3.049071 2.957336 2.973350 3.081954 2.949574 2.892782 2.949276 2.767831 3.045721 2.818464 2.700498 2.679205 2.720508 2.655773 2.681492 2.862939 2.716993 2.741356 2.720947 2.689718 2.751223 2.798066 2.717200 2.863270 2.738137 3.028930 2.776098 2.837437 2.701833 2.780995 2.971392 2.786997 3.023604 3.079764 2.970185 2.901973 3.123578 3.239049 3.062513 3.039658 4.864695 57.418410 57.417162 57.408017 57.412953 57.405836 57.401985 57.404314 57.397967 57.386087 57.396354 57.379582 57.377396 57.392734 57.385765 57.397962 57.405512 57.409210 105.847434 7.347358808230D+02 PT4349.500S 2018-03-15T12:00:35.000+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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.432281 0.221344 -0.115912 0.320762 -0.465707 0.204664 -0.559825 -0.500945 -0.435034 0.204373 -0.554437 -0.800584 -0.408572 -0.532884 -0.787209 -0.522702 -0.434357 -0.420011 0.185484 0.201159 0.197950 0.211166 0.221691 0.215130 0.173055 0.196259 0.213727 0.214480 0.221416 0.236378 0.216260 0.219651 0.211834 0.221263 0.210232 0.216011 0.211883 0.241786 0.214009 0.211448 0.216184 0.204487 0.203444 0.205721 0.205602 0.321607 0.00000 -9.89001 -9.88950 -9.88928 -9.88826 -9.88805 -9.88797 -9.88657 -9.88620 -9.88513 -9.88482 -9.88464 -9.87794 -9.86908 -0.91238 -0.77542 -0.74428 -0.70950 -0.70840 -0.67579 -0.65246 -0.64633 -0.60330 -0.60063 -0.59753 -0.55600 -0.54999 -0.53263 -0.50346 -0.49550 -0.47388 -0.43383 -0.42835 -0.42296 -0.40873 -0.40462 -0.40103 -0.38347 -0.38158 -0.37510 -0.37082 -0.36273 -0.35807 -0.34928 -0.34208 -0.33376 -0.33131 -0.32223 -0.31915 -0.31214 -0.30517 -0.30468 -0.29753 -0.29571 -0.28954 -0.28456 -0.27943 -0.27657 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0.90812 0.86639 0.88228 0.19799 0.07229 0.14503 0.51563 0.31135 0.51858 0.26976 0.51377 0.29758 0.51584 0.27218 0.51714 0.26807 0.51378 0.28694 0.51526 0.27074 0.51437 0.29162 0.51607 0.27617 0.51472 0.26769 0.51199 0.27105 0.51373 0.25464 0.51213 0.27827 0.51169 0.27564 0.52074 0.26627 0.51715 0.25379 0.51309 0.27672 0.51491 0.26811 0.51177 0.28359 0.50788 0.24871 0.51362 0.27716 0.51113 0.28021 0.51278 0.27343 0.51530 0.28156 0.51352 0.28629 0.51536 0.27993 0.51368 0.28661 0.49169 0.17377 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444828 0.190592 -0.074414 0.342189 -0.458650 0.202872 -0.557222 -0.527118 -0.427960 0.182832 -0.537778 -0.774787 -0.446179 -0.539959 -0.777183 -0.508603 -0.426901 -0.411720 0.173023 0.211663 0.188646 0.211977 0.214790 0.199278 0.214000 0.194011 0.207769 0.217596 0.216955 0.231626 0.209591 0.212668 0.212994 0.229059 0.210191 0.216978 0.204639 0.243403 0.209219 0.208654 0.213795 0.203139 0.200185 0.204716 0.199706 0.334549 0.00000 5.15118817e-01 -7.12076877e-01 -1.31844580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3093 -1.8099 -0.3351 2.2588 -115.3946 -116.5551 -109.7865 6.8029 1.7791 -4.9023 -1.4825 -2.6431 4.1256 6.8029 1.7791 -4.9023 22.0560 -20.3096 12.5393 17.4640 -19.3593 -3.6873 -2.4683 -6.2671 -15.4522 8.4185 -3274.8124 -1492.9651 -1130.7413 67.7617 -15.0840 47.7725 -36.5055 -56.3815 2.0956 -819.1804 -725.0080 -468.2678 -25.9412 33.6511 19.5876 0 -738.795514 2.837E-9 1.964E-5 -1.1022307,-1.9650447,3.0672755,5.0577607,1.3227118,-3.6447666 C01 [X(C17H28O1)] 0.5151188 -0.7120769 -0.1318446 @ -0.000015270 -0.000019142 -0.000060880 -0.000002760 -0.000035974 -0.000003536 0.000034198 0.000042667 0.000007822 -0.000002560 0.000013874 0.000027904 0.000008670 0.000031058 -0.000016610 0.000044151 0.000018593 0.000018351 -0.000017440 -0.000032343 -0.000002191 -0.000010427 0.000056597 0.000019824 0.000038405 0.000001448 -0.000025673 -0.000014949 -0.000010246 0.000001345 -0.000040695 -0.000045163 0.000031863 0.000010453 0.000027165 -0.000019676 -0.000017092 -0.000057528 0.000045574 0.000001768 0.000001995 -0.000037023 -0.000051403 0.000009486 0.000015694 -0.000026652 0.000032725 0.000011964 0.000001475 -0.000005187 0.000020671 0.000013746 0.000014071 0.000030449 0.000002596 -0.000012850 -0.000004061 0.000008723 0.000006076 0.000001517 -0.000002390 0.000001722 -0.000001086 0.000030031 0.000005220 -0.000003264 0.000015134 -0.000006528 -0.000005359 -0.000004108 0.000016082 -0.000044573 0.000000014 0.000003892 -0.000020767 -0.000011586 -0.000026003 -0.000006309 -0.000015415 0.000001442 -0.000002775 -0.000004543 0.000023349 0.000018150 0.000010174 0.000016727 0.000000543 0.000000739 0.000006174 -0.000001095 0.000001801 -0.000007947 0.000011653 0.000014535 0.000001652 -0.000009884 0.000008373 0.000012604 -0.000025413 0.000001641 0.000000392 0.000013584 -0.000029323 -0.000012620 0.000007017 0.000008207 -0.000002683 0.000010886 -0.000001073 0.000000462 -0.000016429 0.000003839 -0.000009246 -0.000017929 0.000006956 -0.000003025 0.000008595 0.000011497 -0.000008698 0.000007853 0.000008719 -0.000012648 0.000003068 -0.000009060 0.000001018 0.000006336 -0.000012138 0.000000676 0.000003998 -0.000001668 -0.000004489 0.000010581 -0.000007464 -0.000006017 -0.000004912 0.000012173 -0.000028830 -0.000005798 220.1812999999999 AuxInfo=1/0/N:15,12,18,17,9,16,14,11,7,8,5,13,10,6,3,4,2,1/CRV:13.3,14.3/rA:46OCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s1s4;s6;s4;s10;s14;s16s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000271776 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:15,12,18,17,9,16,14,11,7,8,5,13,10,6,3,4,2,1/CRV:13.3,14.3/rA:46OCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s1s4;s6;s4;s10;s14;s16s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24407.inp" -scrdir="/scratch/" chk=000271776-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 000271776 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000315 0.000076 0.026956 0.009081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.034790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.7677684762 236 544 236 69 69 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 46 46 46 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 0 220.1812999999999 AuxInfo=1/0/N:15,12,18,17,9,16,14,11,7,8,5,13,10,6,3,4,2,1/CRV:13.3,14.3/rA:46OCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s1s4;s6;s4;s10;s14;s16s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.704332 0.000000 3.949026 1.581144 0.000000 2.537443 2.704707 1.587414 0.000000 4.785604 1.561764 2.571329 3.029169 0.000000 4.775398 1.550357 2.600762 3.455992 2.592263 0.000000 4.550395 2.559408 1.554918 2.646839 3.938202 2.950813 0.000000 2.939817 3.037796 2.564829 1.557191 2.503802 3.965996 3.984342 0.000000 3.670951 2.605201 2.991087 2.579581 1.539982 3.296872 4.429015 1.539653 0.000000 4.743678 2.549230 2.942501 3.727188 3.821569 1.367244 2.595029 4.654434 4.307432 0.000000 4.592612 3.019223 2.609637 3.403523 4.452958 2.543930 1.549431 4.714016 4.854288 1.520872 0.000000 6.209100 1.566635 2.559103 4.000470 2.498695 2.502970 3.083142 4.321724 3.906696 3.347993 3.693692 0.000000 1.477543 3.419533 2.631457 1.562205 3.855207 3.477328 3.132803 2.547586 3.153784 3.386035 3.177386 4.878688 0.000000 5.645339 2.628044 3.979837 4.661419 2.974088 1.530621 4.476593 4.780388 3.664958 2.523779 3.951984 3.283244 4.569500 0.000000 3.024082 4.006394 2.562809 1.553605 4.360081 4.868726 3.174252 2.508397 3.905317 4.940068 4.202970 5.026998 2.515931 6.167896 0.000000 5.507075 3.979538 4.446899 5.047030 5.092218 2.544826 3.954929 5.934723 5.457780 1.526725 2.549571 4.672812 4.348836 2.990105 6.237513 0.000000 6.535862 3.971164 5.175256 5.867129 4.513788 2.575187 5.306499 6.168693 5.112388 2.882594 4.384343 4.434176 5.489475 1.544671 7.331770 2.517945 0.000000 5.962445 4.462971 5.282719 5.749030 5.196196 2.917512 5.159425 6.297193 5.484494 2.569846 3.919371 5.203930 5.003534 2.532585 7.118232 1.542275 1.541506 0.000000 4.667464 2.154709 1.113872 2.134645 2.825223 3.493397 2.152118 2.778770 3.386696 3.947227 3.514972 2.595860 3.510728 4.767150 2.599541 5.469745 6.042188 6.299345 0.000000 5.569609 2.201554 3.536141 4.061056 1.105180 2.765845 4.748068 3.477328 2.191797 4.121938 5.040064 2.787877 4.681500 2.552631 5.446510 5.186835 4.059154 5.003359 3.829782 0.000000 5.398395 2.171696 2.854225 3.374753 1.110648 3.509118 4.275785 2.705271 2.155334 4.677895 5.093662 2.581734 4.521572 3.959874 4.418141 6.038062 5.488011 6.238615 2.655362 1.769742 0.000000 4.481904 3.531463 2.201113 2.790313 4.759662 3.974636 1.105723 4.268255 5.029684 3.492972 2.183737 4.077950 3.235675 5.504631 2.761112 4.714133 6.305746 5.999834 2.555019 5.667200 5.000939 0.000000 5.627389 2.823778 2.165952 3.542807 4.262214 3.332669 1.105750 4.717659 5.056291 3.077920 2.172612 2.735125 4.207763 4.767894 3.970244 4.389229 5.552085 5.599574 2.352122 4.977222 4.433280 1.760560 0.000000 3.908983 3.344217 2.823447 2.180297 2.698161 4.573561 4.291037 1.109462 2.159201 5.342182 5.294141 4.308551 3.497950 5.401391 2.659953 6.727433 6.865671 7.144346 2.579836 3.696008 2.423292 4.523796 4.833334 0.000000 2.525226 4.086867 3.531838 2.191733 3.487318 4.841609 4.819084 1.107709 2.207299 5.424114 5.448242 5.421657 2.736151 5.570836 2.748713 6.579224 6.887832 6.878100 3.766248 4.354406 3.700681 4.942984 5.647427 1.766664 0.000000 4.351679 3.552169 4.017693 3.535911 2.180213 4.250455 5.499937 2.185247 1.107609 5.341839 5.956851 4.668924 4.109074 4.340970 4.690436 6.419511 5.780038 6.271261 4.247621 2.496161 2.492526 6.076836 6.074856 2.511897 2.515771 0.000000 3.276182 2.886633 3.352271 2.847596 2.189003 3.023802 4.564347 2.198516 1.109517 3.903804 4.634236 4.335199 2.831550 3.226552 4.291088 4.824346 4.505642 4.698811 4.028626 2.557424 3.086499 5.189923 5.307377 3.095728 2.596172 1.777030 0.000000 4.019910 3.773374 3.138672 3.430007 5.038569 3.234981 2.201807 4.824648 5.119995 2.142752 1.109963 4.682171 2.775962 4.553306 4.079575 2.773567 4.896706 4.121603 4.093535 5.679927 5.734294 2.385272 3.047109 5.532096 5.361408 6.215379 4.764476 0.000000 5.630720 3.828951 3.508377 4.446525 5.345239 3.282122 2.182682 5.778172 5.897415 2.149652 1.111499 4.140563 4.250139 4.559924 5.092687 2.735159 4.726827 4.233894 4.257739 5.851033 5.927469 2.660779 2.345430 6.285534 6.536810 6.991875 5.690302 1.756822 0.000000 6.588754 2.228119 2.861817 4.425302 3.489352 2.731946 2.785603 5.058068 4.788575 3.145821 3.268421 1.102963 5.163320 3.667590 5.320589 4.373752 4.514546 5.136155 2.974252 3.786539 3.640436 3.773905 2.153476 5.102595 6.136844 5.644867 5.092394 4.350347 3.439451 0.000000 6.896854 2.212807 3.532325 4.851742 2.708603 2.770655 4.094905 4.952300 4.218540 3.789630 4.460688 1.106356 5.619829 3.004138 5.999502 4.900194 4.087848 5.143276 3.620679 2.538968 2.843085 5.131879 3.752866 4.961140 6.028955 4.821415 4.582215 5.453541 4.850879 1.780034 0.000000 6.540121 2.213879 2.768330 4.134343 2.749222 3.483621 3.453550 4.314542 4.116542 4.309693 4.415170 1.107466 5.290532 4.275060 4.917037 5.706254 5.508329 6.277875 2.335284 3.186496 2.361956 4.267819 3.007303 4.018688 5.415430 4.758737 4.780857 5.354861 4.868977 1.794864 1.786398 0.000000 2.035487 3.959655 2.961872 2.193864 4.699798 3.886162 2.902414 3.494632 4.191992 3.406138 2.790092 5.265553 1.101290 5.121633 2.662681 4.242720 5.847594 5.162392 3.832359 5.533657 5.326709 2.746230 4.005297 4.319054 3.685831 5.182683 3.877380 2.102175 3.733568 5.329425 6.092852 5.700932 0.000000 2.132195 3.083222 2.819521 2.217148 3.530556 2.731368 3.311351 2.913884 2.945306 2.697798 2.970934 4.591469 1.106058 3.635174 3.491974 3.513259 4.465259 3.971700 3.847319 4.150887 4.407507 3.718313 4.314604 3.935599 3.237592 3.921066 2.320372 2.692382 4.043617 4.890997 5.167655 5.196837 1.793765 0.000000 5.224867 3.021386 4.265103 4.589030 2.876042 2.174670 5.005859 4.434661 3.152538 3.177781 4.546812 3.969799 4.388816 1.111631 6.141486 3.596903 2.179548 2.911291 5.062286 2.395604 3.935618 5.949391 5.460800 5.148490 5.072678 3.671693 2.530191 4.961165 5.308223 4.532173 3.725650 4.829813 5.110485 3.416890 0.000000 6.439620 2.748493 4.290995 5.150221 2.873509 2.169285 4.899797 5.101697 3.898604 3.316390 4.621842 2.941272 5.343554 1.108878 6.617404 3.905723 2.174231 3.480396 4.864914 2.175727 3.661394 5.974864 4.988080 5.527852 5.979849 4.423204 3.725570 5.371290 5.151301 3.456505 2.324334 3.855737 5.942702 4.511732 1.766154 0.000000 4.002379 4.204691 2.823927 2.207616 4.418072 5.336567 3.577580 2.729401 4.140712 5.573214 4.854906 4.974121 3.497074 6.605341 1.106794 6.974619 7.874851 7.839725 2.397212 5.522133 4.195226 3.208500 4.124592 2.406043 3.075205 4.796000 4.768153 4.920450 5.674696 5.333748 5.951999 4.621844 3.723900 4.375056 6.616512 6.887758 0.000000 2.617589 4.855382 3.528871 2.189042 5.004529 5.606168 4.161715 2.759645 4.230998 5.664627 4.998643 6.003604 2.698546 6.804476 1.104913 6.845419 7.948364 7.634014 3.637582 6.059458 5.105527 3.700118 5.029235 3.014841 2.536176 4.875473 4.521461 4.683725 5.923439 6.354405 6.922310 5.913346 2.889341 3.763008 6.625654 7.324151 1.794996 0.000000 3.467959 4.377484 2.819696 2.219531 5.051793 5.076237 2.842516 3.497450 4.768943 4.866724 3.833501 5.269729 2.813507 6.497736 1.104847 6.087603 7.511038 7.160406 2.929347 6.114630 5.164046 2.093228 3.621637 3.689496 3.780724 5.649868 5.037595 3.616588 4.569931 5.335367 6.310427 5.224025 2.506187 3.782826 6.611213 7.004655 1.788880 1.780703 0.000000 6.497851 4.535019 5.014840 5.832451 5.781485 3.191507 4.282160 6.798195 6.344181 2.160694 2.881295 4.895471 5.269531 3.603198 6.929801 1.112318 2.907050 2.183427 5.943173 5.833677 6.642942 5.036340 4.476009 7.501244 7.516406 7.315113 5.804600 3.266413 2.624366 4.375879 5.075697 5.936256 5.049606 4.522618 4.399033 4.326367 7.600857 7.625873 6.668637 0.000000 5.174567 4.638893 4.793130 5.132072 5.733565 3.324462 4.177449 6.144813 5.859819 2.158024 2.672908 5.494181 4.165536 3.903532 6.177742 1.110454 3.478074 2.188317 5.859914 5.954022 6.685238 4.714511 4.774545 7.015061 6.648372 6.843275 5.149546 2.440678 2.858775 5.182245 5.849767 6.461660 3.862711 3.433834 4.318696 4.895139 7.035384 6.666821 5.927809 1.767605 0.000000 7.170046 4.798262 6.088142 6.674171 5.059172 3.513758 6.352988 6.783644 5.569657 3.949523 5.462859 5.249063 6.265265 2.185097 8.184360 3.492231 1.107000 2.196681 6.925379 4.416935 6.028617 7.352329 6.609445 7.487598 7.434824 6.067451 4.911190 5.918359 5.827503 5.440930 4.744098 6.278783 6.714773 5.199470 2.427596 2.567781 8.716943 8.736251 8.446036 3.869627 4.346266 0.000000 7.314629 4.232443 5.447274 6.380095 4.974276 2.939276 5.381455 6.796383 5.812805 3.106278 4.474240 4.320244 6.139794 2.181321 7.772414 2.730009 1.108846 2.171986 6.226350 4.522336 5.829724 6.411763 5.417417 7.389941 7.612626 6.518358 5.346059 5.142595 4.580431 4.196924 3.899092 5.409116 6.388385 5.193190 3.081423 2.432713 8.245343 8.495909 7.857898 2.683656 3.792835 1.782599 0.000000 6.871174 5.530398 6.333039 6.806386 6.278861 3.980697 6.077671 7.388428 6.570034 3.509239 4.730955 6.160191 5.977660 3.503700 8.134912 2.188203 2.196880 1.106725 7.348054 6.024512 7.314086 6.877878 6.464863 8.248007 7.936127 7.324314 5.750857 4.864915 4.858350 5.997053 6.036130 7.253329 6.042193 4.962428 3.872236 4.339397 8.885538 8.631117 8.111423 2.434410 2.601175 2.517628 2.548201 0.000000 5.299292 4.598568 5.321133 5.481790 5.100642 3.153375 5.394962 5.900413 5.079881 2.948751 4.233183 5.607325 4.560691 2.749459 6.870995 2.182135 2.174334 1.108743 6.377626 4.949626 6.196403 6.155125 6.009173 6.842932 6.331364 5.799717 4.149690 4.226907 4.758601 5.701260 5.601310 6.618885 4.831060 3.482948 2.694369 3.800254 7.658343 7.242932 7.008569 3.085260 2.445742 2.551307 3.086596 1.781985 0.000000 0.989589 4.730355 4.234768 2.834555 4.506478 4.822995 5.083041 2.708580 3.190909 5.027343 5.135600 6.273033 2.024737 5.468504 3.544654 5.778869 6.432253 5.996917 4.917978 5.190384 5.141292 5.167153 6.115271 3.724026 2.130830 3.688216 2.732452 4.689704 6.215846 6.792707 6.843224 6.598074 2.859398 2.340147 4.877304 6.212762 4.377299 3.130643 4.190652 6.825248 5.561510 6.942647 7.295216 6.926247 5.240544 0.000000 C17H28O 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 0 220.1812999999999 AuxInfo=1/0/N:15,12,18,17,9,16,14,11,7,8,5,13,10,6,3,4,2,1/CRV:13.3,14.3/rA:46OCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s1s4;s6;s4;s10;s14;s16s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6024931 0.3401118 0.3191772 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= 13530 NPrTT= 66892 LenC2= 12820 LenP2D= 42109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.59D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -738.361368137666 -738.477953123265 -0.116584985599 -738.786851929526 -0.308898806260 -738.787819201083 -0.000967271557 -738.794603217750 -0.006784016667 -738.795345225601 -0.000742007851 -738.795384825632 -0.000039600031 -738.795389740528 -0.000004914896 -738.795494753634 -0.000105013106 -738.795496398508 -0.000001644873 -738.795496338779 0.000000059729 -738.795496468161 -0.000000129382 -738.795496471299 -0.000000003138 -738.795496472258 -0.000000000959 -738.795496472336 -0.000000000078 -738.795496472367 -0.000000000031 -738.795496472 16 7.347359263718e+02 -4.723774370243e+03 1.746475178923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907431. IVT= 188962 IEndB= 188962 NGot= 402653184 MDV= 11401662 LenX= 11401662 LenY= 11345525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731692. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 2.17D+02 8.41D+00. AX will form 72 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 5.20D+01 2.91D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 7.84D-02 2.96D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.68D-05 2.12D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 74 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.66D-10 1.69D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 3 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 3.97D-14 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 632 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.502 -3.864 175.560 -2.252 -7.856 161.633 277.184 -9.261 319.420 1.881 -20.335 279.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4867.400S 2018-03-15T12:24:58.000+01:00 -18.74767 -9.92424 -9.90809 -9.90314 -9.89534 -9.89000 -9.88949 -9.88927 -9.88826 -9.88805 -9.88797 -9.88657 -9.88620 -9.88514 -9.88483 -9.88464 -9.87794 -9.86908 -0.91238 -0.77541 -0.74428 -0.70950 -0.70840 -0.67579 -0.65246 -0.64633 -0.60330 -0.60062 -0.59753 -0.55599 -0.54999 -0.53262 -0.50345 -0.49550 -0.47388 -0.43383 -0.42835 -0.42297 -0.40873 -0.40462 -0.40103 -0.38346 -0.38158 -0.37509 -0.37082 -0.36273 -0.35807 -0.34928 -0.34207 -0.33376 -0.33131 -0.32223 -0.31915 -0.31214 -0.30517 -0.30467 -0.29753 -0.29571 -0.28954 -0.28456 -0.27943 -0.27656 -0.27053 -0.26242 -0.24528 -0.24439 -0.23192 -0.20613 -0.18297 -0.00080 0.03593 0.07009 0.07837 0.08766 0.09402 0.09964 0.10612 0.11086 0.11519 0.11856 0.12016 0.13309 0.13427 0.13725 0.14073 0.14467 0.14814 0.15231 0.15370 0.15618 0.15878 0.16544 0.17289 0.17781 0.18166 0.18346 0.18922 0.19283 0.19972 0.20145 0.20228 0.20731 0.21003 0.21223 0.22058 0.22338 0.23085 0.23402 0.23700 0.24435 0.24929 0.25322 0.25488 0.26445 0.26570 0.27017 0.27897 0.29513 0.29862 0.30544 0.31156 0.32535 0.32945 0.33969 0.34439 0.34925 0.35919 0.36089 0.36524 0.37361 0.38433 0.38885 0.39541 0.40380 0.41076 0.41622 0.42212 0.42588 0.44075 0.44497 0.45969 0.46496 0.47824 0.47963 0.48821 0.50746 0.51313 0.52064 0.52461 0.53184 0.53481 0.54765 0.55981 0.57523 0.58109 0.59822 0.60247 0.60527 0.62573 0.63893 0.65149 0.68429 0.69497 0.70514 0.73156 0.76397 0.80414 0.83134 0.83732 0.86368 0.87806 0.88973 0.90291 0.90602 0.92078 0.93591 0.94872 0.95732 0.97310 0.99203 0.99576 0.99664 1.01534 1.02445 1.04562 1.05843 1.07124 1.08989 1.09743 1.10083 1.11717 1.12541 1.12811 1.14090 1.15243 1.16412 1.18005 1.19008 1.19367 1.20324 1.22278 1.23120 1.24155 1.25972 1.27055 1.27952 1.31703 1.32759 1.33036 1.38829 1.39828 1.44292 1.45823 1.47991 1.50209 1.51450 1.56416 1.72817 22.42261 22.51325 22.58065 22.59975 22.61837 22.63596 22.64264 22.65163 22.68239 22.68510 22.69729 22.70017 22.70923 22.73385 22.74558 22.76583 22.83705 41.52705 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444836 0.190497 -0.074561 0.342268 -0.458637 0.203136 -0.557447 -0.527317 -0.427906 0.182750 -0.537658 -0.774790 -0.446061 -0.540009 -0.777161 -0.508388 -0.426864 -0.411886 0.173059 0.211646 0.188670 0.212033 0.214859 0.199313 0.214029 0.193997 0.207739 0.217588 0.216956 0.231647 0.209589 0.212671 0.212968 0.229007 0.210125 0.216950 0.204647 0.243403 0.209218 0.208629 0.213768 0.203141 0.200189 0.204736 0.199749 0.334546 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 O C C C C C C C C C C C C C C C C C -0.110291 0.190497 0.098498 0.342268 -0.058320 0.203136 -0.130555 -0.113975 -0.026170 0.182750 -0.103114 -0.120883 -0.004086 -0.112935 -0.119894 -0.085992 -0.023533 -0.007401 0.00000 5.28188144e-01 7.05217306e-01 1.15975381e-01 1.86502357e+02 -3.86444591e+00 1.75559597e+02 -2.25215051e+00 -7.85597403e+00 1.61633441e+02 -16.7214 -13.0573 -9.1495 0.0005 0.0006 0.0009 48.6527 57.6234 93.1529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5793 57.5508 93.0788 104.3650 128.7912 187.6829 196.6397 200.2357 211.6781 227.7417 242.6465 272.8108 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