Gaussian 09 GINC-KIMIK2027 CBGUSER 000213423 EM64L-G09RevD.01 17-Nov-2017 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 318.2182999999998 0 1 AuxInfo=1/0/N:23,25,24,17,19,22,21,15,16,7,8,10,11,6,12,20,9,18,13,14,5,2,1,3,4/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,18.3,19.3,20.3/rA:50OOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s1s7;s1s8;s3s9;s3;s4s13;s13;s14;s15;s4;s16s17;s18;s18;s20;s20;s21;s22s24;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s19;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14551.inp" -scrdir="/scratch/" chk=000213423.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 000213423 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 23 24 24 25 10 11 9 39 12 13 14 18 6 7 8 9 26 27 10 28 29 11 30 31 12 32 33 34 35 36 37 38 14 15 16 17 40 19 41 19 42 20 21 43 22 23 24 44 25 45 46 47 48 25 49 50 1.442 1.4423 1.426 1.0052 1.4542 1.3793 1.3982 1.4014 1.4955 1.5005 1.5008 1.5466 1.1113 1.1114 1.5369 1.1122 1.1112 1.5367 1.1103 1.1118 1.5405 1.1143 1.104 1.104 1.104 1.1041 1.1018 1.1067 1.4148 1.3993 1.3953 1.3986 1.0886 1.3994 1.0899 1.399 1.0902 1.4164 1.3934 1.0892 1.397 1.4894 1.4009 1.0869 1.4026 1.0896 1.1011 1.1057 1.0962 1.3947 1.0889 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 12 14 6 6 7 5 5 5 9 9 26 5 5 5 10 10 28 5 5 5 11 11 30 2 2 2 6 6 12 1 1 1 7 7 33 1 1 1 8 8 35 3 3 3 9 9 37 3 3 14 4 4 13 13 13 17 14 14 19 15 15 19 4 4 20 16 16 17 18 18 22 18 18 24 20 20 25 20 20 20 46 46 47 21 21 25 22 22 24 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 11 39 13 18 7 8 8 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 12 32 12 32 32 7 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 14 15 15 13 16 16 17 40 40 19 41 41 19 42 42 20 21 21 17 43 43 22 23 23 24 44 44 25 45 45 46 47 48 47 48 48 25 49 49 24 50 50 112.3652 110.2157 117.5206 117.8144 111.0584 111.0362 109.8125 108.1851 110.9748 114.2033 109.4103 108.7789 105.1932 108.5701 108.3504 112.9116 109.8527 109.7529 107.3672 108.5748 108.5065 112.8808 109.9785 109.7067 107.1646 108.0234 109.9808 103.4705 113.2475 111.1662 110.4705 110.7239 102.363 108.921 112.1967 111.8022 110.4079 110.5661 108.9716 102.3729 111.8529 112.2464 110.3994 108.4508 111.9388 100.5866 112.643 111.8243 110.7716 115.8902 124.1887 119.7622 119.1617 119.5567 120.9274 119.0673 120.0687 120.8601 118.8186 119.7228 121.4506 120.9181 119.3677 119.7124 113.0319 124.0552 122.8988 120.4656 119.5645 119.9699 117.1627 120.5997 122.2344 118.2693 121.1644 120.5644 120.9337 119.5337 119.532 111.4499 110.9164 112.8452 106.5152 107.5771 107.2233 120.3321 119.4463 120.2216 120.4021 119.5217 120.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 39 39 39 13 13 13 12 12 18 18 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 2 2 2 6 6 6 32 32 32 3 3 15 15 3 3 14 14 4 4 13 13 13 13 40 40 14 14 41 41 15 15 42 42 4 4 21 21 4 4 20 20 18 18 23 23 18 18 18 22 22 22 18 18 44 44 20 20 45 45 21 21 49 49 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 10 10 10 11 11 11 9 9 9 12 12 12 13 13 14 14 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 33 34 8 35 36 6 12 32 9 37 38 14 15 13 16 20 21 9 26 27 9 26 27 10 28 29 10 28 29 11 30 31 11 30 31 2 12 32 2 12 32 2 12 32 1 33 34 1 33 34 1 33 34 1 35 36 1 35 36 1 35 36 3 37 38 3 37 38 3 37 38 4 16 4 16 17 40 17 40 19 41 19 41 19 42 19 42 17 43 17 43 16 43 16 43 22 23 22 23 24 44 24 44 25 45 25 45 46 47 48 46 47 48 25 49 25 49 24 50 24 50 22 50 22 50 58.2607 178.0254 -65.07 -58.3614 64.9632 -178.1158 78.3448 -45.7081 -163.7257 84.908 -39.9763 -157.6369 -132.5039 52.1045 -91.232 95.5361 171.409 -9.9224 147.2627 27.2258 -91.462 -90.2432 149.7199 31.032 -177.8049 -58.5376 60.2534 58.9952 178.2625 -62.9466 177.602 58.0916 -60.5318 -59.185 -178.6954 62.6811 175.9763 -61.9598 63.1046 -63.011 59.0529 -175.8827 51.4012 173.4652 -61.4704 -57.6936 -171.3727 63.9578 -176.0143 70.3066 -54.3628 66.1557 -47.5234 -172.1929 57.9738 -63.6663 171.598 176.559 54.9189 -69.8168 -65.8105 172.5493 47.8136 39.3808 163.8478 -70.6327 -81.5837 42.8833 168.4028 152.9776 -82.5554 42.9641 13.7741 -173.0894 -170.6167 2.5197 173.5975 -5.6958 -1.6262 179.0805 171.2021 -7.7857 -1.9075 179.1047 0.1955 -179.3194 179.4831 -0.0319 0.4517 -179.5512 179.4213 -0.5816 0.4028 -179.5943 179.9162 -0.081 178.2988 -2.3365 -0.3875 178.9772 -178.2996 2.2014 0.2411 -179.258 0.2172 179.947 -179.1363 0.5935 42.6561 -75.8421 163.8279 -138.0121 103.4896 -16.8403 0.0807 -179.8531 179.5829 -0.3509 0.0867 179.8815 -179.6431 0.1517 -0.2422 179.9641 179.6911 -0.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 300 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= 20100 NPrTT= 102075 LenC2= 17272 LenP2D= 53494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.56D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00286 0.00372 0.00531 0.00573 0.00708 0.00767 0.01084 0.01182 0.01193 0.01589 0.01849 0.01963 0.02008 0.02070 0.02082 0.02090 0.02101 0.02107 0.02110 0.02117 0.02122 0.02132 0.02153 0.02168 0.02206 0.02231 0.02263 0.02484 0.03104 0.04156 0.04262 0.04428 0.04660 0.04912 0.05065 0.05224 0.05421 0.05489 0.05732 0.05946 0.06204 0.06262 0.06453 0.06773 0.07146 0.07398 0.07583 0.08375 0.08694 0.08929 0.09010 0.09202 0.10716 0.11045 0.11600 0.11811 0.12161 0.13061 0.13312 0.14961 0.15544 0.15782 0.15896 0.15972 0.15976 0.16000 0.16002 0.16009 0.16047 0.16056 0.16093 0.16307 0.17527 0.18489 0.18798 0.20454 0.21869 0.21984 0.22125 0.22456 0.22730 0.23781 0.23995 0.24246 0.24707 0.25160 0.25590 0.26032 0.27564 0.28192 0.28293 0.28973 0.29921 0.30444 0.31433 0.32210 0.32390 0.32419 0.32460 0.32519 0.32562 0.32871 0.33016 0.33152 0.33240 0.33249 0.33267 0.33326 0.33379 0.33617 0.33744 0.33806 0.34381 0.34774 0.34802 0.34836 0.34916 0.34934 0.35034 0.35116 0.35355 0.35611 0.37641 0.38315 0.40035 0.40705 0.41834 0.42160 0.42677 0.42899 0.43653 0.44785 0.44906 0.45848 0.45996 0.46152 0.46219 0.46374 0.46538 0.47265 0.49395 0.53066 0.68016 RFO step: Lambda=-1.40781543D-08. 1 2 0.00095028 0.00000026 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.78438 2.78242 2.77141 1.88083 2.79495 2.63640 2.67608 2.68216 2.80127 2.80852 2.80678 2.92902 2.08923 2.10503 2.90552 2.09013 2.11383 2.90569 2.09076 2.11455 2.89836 2.08910 2.08350 2.10086 2.10115 2.08360 2.09125 2.09192 2.69679 2.67419 2.65722 2.67275 2.06711 2.67284 2.06801 2.66780 2.06964 2.68660 2.66877 2.06822 2.67435 2.86210 2.67336 2.06852 2.67391 2.07227 2.08936 2.08898 2.08483 2.67012 2.06955 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2.89837 2.08911 2.08351 2.10086 2.10114 2.08360 2.09123 2.09192 2.69682 2.67414 2.65718 2.67279 2.06711 2.67288 2.06801 2.66777 2.06964 2.68664 2.66875 2.06821 2.67432 2.86210 2.67338 2.06852 2.67393 2.07227 2.08935 2.08898 2.08482 2.67008 2.06955 2.06888 1.91480 1.89869 2.07831 2.11461 1.98964 1.97645 1.92581 1.94859 1.90141 1.96490 1.88940 1.88222 1.87450 1.91318 1.90060 1.95008 1.91048 1.90102 1.88805 1.91902 1.91195 1.93976 1.90836 1.90464 1.87950 1.93732 1.93962 1.82210 1.96007 1.91526 1.88355 1.94178 1.84037 1.91345 1.94219 1.91020 1.91479 1.93976 1.91451 1.84102 1.91113 1.94155 1.91482 1.84056 1.91858 1.91372 1.92776 1.92109 1.93965 2.02308 2.17993 2.08012 2.12109 2.05523 2.10079 2.09603 2.09621 2.09075 2.09892 2.06278 2.12148 2.10305 2.08240 2.09772 2.00388 2.14868 2.13000 2.08735 2.09296 2.10288 2.04692 2.10175 2.13451 2.08139 2.09768 2.10403 2.12537 2.06830 2.08950 1.93929 1.93970 1.93745 1.85390 1.89319 1.89761 2.09540 2.08554 2.10225 2.08723 2.09678 2.09916 1.01205 3.11974 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3.13936 -0.00520 0.00376 -3.13486 -3.13758 0.00699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.004399 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.999868e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 23 24 24 25 10 11 9 39 12 13 14 18 6 7 8 9 26 27 10 28 29 11 30 31 12 32 33 34 35 36 37 38 14 15 16 17 40 19 41 19 42 20 21 43 22 23 24 44 25 45 46 47 48 25 49 50 1.4734 1.4724 1.4666 0.9953 1.479 1.3951 1.4161 1.4193 1.4824 1.4862 1.4853 1.55 1.1056 1.1139 1.5375 1.1061 1.1186 1.5376 1.1064 1.119 1.5337 1.1055 1.1025 1.1117 1.1119 1.1026 1.1066 1.107 1.4271 1.4151 1.4061 1.4144 1.0939 1.4144 1.0943 1.4117 1.0952 1.4217 1.4123 1.0945 1.4152 1.5146 1.4147 1.0946 1.415 1.0966 1.1056 1.1054 1.1032 1.413 1.0952 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 12 14 6 6 7 5 5 5 9 9 26 5 5 5 10 10 28 5 5 5 11 11 30 2 2 2 6 6 12 1 1 1 7 7 33 1 1 1 8 8 35 3 3 3 9 9 37 3 3 14 4 4 13 13 13 17 14 14 19 15 15 19 4 4 20 16 16 17 18 18 22 18 18 24 20 20 25 20 20 20 46 46 47 21 21 25 22 22 24 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 11 39 13 18 7 8 8 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 12 32 12 32 32 7 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 14 15 15 13 16 16 17 40 40 19 41 41 19 42 42 20 21 21 17 43 43 22 23 23 24 44 44 25 45 45 46 47 48 47 48 48 25 49 49 24 50 50 109.7083 108.7852 119.0783 121.163 113.9975 113.2441 110.3426 111.645 108.9453 112.5799 108.2545 107.8447 107.399 109.616 108.8935 111.73 109.4645 108.9228 108.1791 109.9513 109.5474 111.1416 109.3394 109.1278 107.687 110.9998 111.1301 104.3991 112.3031 109.738 107.9198 111.2549 105.4453 109.6314 111.2797 109.4479 109.7095 111.1415 109.6931 105.4825 109.4988 111.2424 109.711 105.4577 109.926 109.6495 110.4529 110.0694 111.1318 115.9157 124.8993 119.1819 121.5278 117.7576 120.3667 120.094 120.1005 119.7943 120.2586 118.1867 121.5543 120.4955 119.3151 120.1883 114.8146 123.1075 122.042 119.5971 119.9193 120.4836 117.278 120.4232 122.2988 119.2549 120.1864 120.5542 121.7755 118.5049 119.7192 111.1131 111.1356 111.0071 106.2216 108.4699 108.7278 120.0559 119.4947 120.4494 119.5904 120.1377 120.2718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 39 39 39 13 13 13 12 12 18 18 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 2 2 2 6 6 6 32 32 32 3 3 15 15 3 3 14 14 4 4 13 13 13 13 40 40 14 14 41 41 15 15 42 42 4 4 21 21 4 4 20 20 18 18 23 23 18 18 18 22 22 22 18 18 44 44 20 20 45 45 21 21 49 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 10 10 10 11 11 11 9 9 9 12 12 12 13 13 14 14 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 33 34 8 35 36 6 12 32 9 37 38 14 15 13 16 20 21 9 26 27 9 26 27 10 28 29 10 28 29 11 30 31 11 30 31 2 12 32 2 12 32 2 12 32 1 33 34 1 33 34 1 33 34 1 35 36 1 35 36 1 35 36 3 37 38 3 37 38 3 37 38 4 16 4 16 17 40 17 40 19 41 19 41 19 42 19 42 17 43 17 43 16 43 16 43 22 23 22 23 24 44 24 44 25 45 25 45 46 47 48 46 47 48 25 49 25 49 24 50 24 50 22 50 22 57.9882 178.7502 -63.2132 -57.6665 63.5661 -178.3438 70.3959 -55.3477 -171.4379 -168.0554 72.8742 -49.5796 174.0192 -6.6223 -61.4891 125.2621 166.1281 -16.0112 146.2218 26.7154 -92.3063 -86.5243 153.9693 34.9476 -173.6058 -53.8783 65.5533 57.655 177.3825 -63.1858 173.25 53.0685 -65.8106 -57.6031 -177.7846 63.3363 170.8292 -64.0842 55.949 -69.2569 55.8296 175.8629 46.6536 171.7401 -68.2266 -58.1809 -175.4493 63.1278 -177.558 65.1735 -56.2494 64.345 -52.9235 -174.3463 57.8282 -63.5181 175.0473 178.1356 56.7893 -64.6454 -64.3142 174.3395 52.9048 62.6024 -178.6783 -55.5921 -62.4127 56.3066 179.3928 176.504 -64.7767 58.3094 5.3546 178.4296 -174.0427 -0.9677 -178.7255 0.0561 0.6136 179.3952 174.036 -5.7365 0.7052 -179.0673 -0.0001 179.611 -178.7854 0.8256 -0.0823 179.9568 179.6824 -0.2784 -0.2716 179.689 -179.8793 0.0813 178.3796 -1.6314 0.4937 -179.5174 -178.3664 0.8599 -0.6573 178.5691 0.0288 179.7835 -179.9599 -0.2052 62.218 -55.8373 -176.981 -117.7937 124.1511 3.0074 0.2904 -179.7302 -178.9331 1.0464 -0.3767 179.4512 179.8716 -0.3006 0.2125 -179.6151 -179.7668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2182999999998 AuxInfo=1/0/N:23,25,24,17,19,22,21,15,16,7,8,10,11,6,12,20,9,18,13,14,5,2,1,3,4/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,18.3,19.3,20.3/rA:50OOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s1s7;s1s8;s3s9;s3;s4s13;s13;s14;s15;s4;s16s17;s18;s18;s20;s20;s21;s22s24;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s19;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.520230 0.000000 6.555219 2.651615 0.000000 7.824476 3.144459 2.714561 0.000000 2.857892 3.704864 3.907814 5.155345 0.000000 4.261201 2.406290 3.188493 3.927081 1.495489 0.000000 2.451512 4.821160 4.607053 5.491088 1.500530 2.469963 0.000000 2.449253 4.403841 5.170195 6.387680 1.500829 2.469881 2.455748 0.000000 5.253433 1.425999 2.430153 3.806412 2.464175 1.546607 3.730732 3.236284 0.000000 1.441975 6.104264 5.674645 6.902303 2.466297 3.810688 1.536927 2.870610 4.854651 0.000000 1.442295 5.787255 6.127709 7.617049 2.466428 3.810451 2.872730 1.536702 4.493749 2.396296 0.000000 5.597718 2.430594 1.454178 3.843063 3.000475 2.577948 4.041038 4.054235 1.540473 4.945598 4.953839 0.000000 6.315842 3.454807 1.379284 2.425795 3.874908 3.264344 4.111083 5.318101 3.156863 5.224082 6.194893 2.422936 0.000000 7.143156 3.717533 2.368199 1.398176 4.682133 3.773971 4.760985 6.083490 3.869286 6.050195 7.112234 3.553149 1.414830 0.000000 5.775343 4.585829 2.455487 3.698774 3.844063 3.754440 3.706898 5.329099 3.930399 4.515972 5.888807 3.036536 1.399278 2.434177 0.000000 7.498502 4.990040 3.660240 2.413843 5.381345 4.644517 5.071130 6.806500 5.061349 6.286817 7.721795 4.771291 2.444997 1.395349 2.827128 0.000000 6.188081 5.650553 3.703071 4.171588 4.646809 4.604791 4.068940 6.120641 5.090663 4.804334 6.592949 4.385879 2.411606 2.781338 1.398644 2.429082 0.000000 9.076280 3.799196 3.234704 1.401387 6.342875 5.111930 6.790254 7.547425 4.661968 8.152313 8.776649 4.501236 3.262571 2.397357 4.554575 3.287780 5.068833 0.000000 7.047298 5.822162 4.169579 3.680346 5.353550 4.995516 4.746044 6.811590 5.567547 5.708635 7.474822 5.096529 2.797368 2.405750 2.433931 1.399354 1.398967 4.560855 0.000000 9.772261 3.826496 4.108130 2.350181 6.961752 5.590698 7.582055 7.983145 5.007518 9.000334 9.331394 5.139661 4.422229 3.635608 5.786071 4.544174 6.386001 1.416424 5.870909 0.000000 9.780054 4.899552 3.636704 2.468299 7.140520 6.076920 7.490968 8.445773 5.569241 8.735329 9.545749 5.048232 3.556696 2.842804 4.632954 3.473556 5.038139 1.393415 4.554393 2.468175 0.000000 11.075267 4.971611 5.102446 3.631202 8.244725 6.901604 8.910073 9.251854 6.167939 10.294316 10.582940 6.159851 5.516911 4.791410 6.847428 5.624727 7.447945 2.400958 6.925066 1.397015 2.811990 0.000000 9.312997 3.260001 4.473104 2.723383 6.536872 5.066001 7.242673 7.353772 4.603203 8.715208 8.804758 5.178426 4.841371 4.107626 6.210471 5.041605 6.850871 2.524345 6.362066 1.489400 3.821627 2.527767 0.000000 11.086415 5.829264 4.742968 3.716032 8.398443 7.299733 8.839179 9.651571 6.629113 10.072045 10.773258 6.089276 4.869054 4.239669 5.927980 4.824392 6.356782 2.398537 5.877381 2.826580 1.400856 2.427466 4.315602 0.000000 11.675884 5.860439 5.372144 4.162345 8.886810 7.655459 9.470274 10.012411 6.888097 10.778503 11.244656 6.578433 5.703968 5.035099 6.910669 5.742445 7.438663 2.765249 6.930802 2.435889 2.425079 1.402627 3.814215 1.394716 0.000000 4.752317 2.683942 2.910199 3.139969 2.159023 1.111331 2.523958 3.385913 2.183910 4.010149 4.588083 2.818966 2.576797 2.838511 3.110639 3.575505 3.767124 4.444554 3.971529 5.097796 5.364715 6.449518 4.724650 6.664915 7.126295 0.000000 4.583449 2.582154 4.077254 4.303440 2.198761 1.111407 3.043445 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2.752762 4.092151 3.291002 2.177589 4.477203 2.687249 1.111879 4.638927 6.533974 7.696678 6.638338 8.752887 7.850054 8.206458 8.827248 8.548036 8.469965 9.110702 8.658392 9.041532 9.348164 4.833157 4.606776 4.083727 4.002607 2.483161 3.098230 4.080323 3.671889 2.480638 0.000000 2.061649 6.531544 6.872055 9.109339 3.440488 4.656255 3.853817 2.192835 5.299585 3.335229 1.102593 5.894559 7.939198 9.024416 8.223060 10.186749 9.495196 9.132602 10.405402 9.243958 9.404405 9.608610 9.316793 9.763280 9.861730 5.492972 4.760148 4.892992 4.094044 2.556028 2.484066 4.798642 4.112596 3.671251 1.810789 0.000000 4.934636 3.432305 2.127859 4.786194 2.709542 2.788412 3.628492 3.706417 2.182482 4.225583 4.298157 1.106640 2.871265 4.195258 3.030367 5.258249 4.394440 5.061898 5.345667 5.869645 5.114722 6.599300 6.353837 5.954287 6.646212 3.058286 3.828626 3.478617 4.597522 3.632862 4.657853 2.522354 5.159963 3.715905 3.806228 5.260981 0.000000 6.574698 2.703659 2.124634 4.734842 4.053745 3.518343 5.160620 4.892240 2.177861 5.966069 5.744110 1.106999 2.706010 4.030141 2.794434 5.049336 4.136419 4.717040 5.098401 5.746851 4.271851 6.272038 6.618862 4.985332 5.951525 3.773624 4.326797 4.970013 5.977154 4.489321 5.727724 2.473443 6.909806 5.531974 5.290030 6.579741 1.825759 0.000000 7.030457 0.995294 2.446485 3.912992 4.130504 2.748503 5.053904 5.033250 2.020278 6.403502 6.390888 2.622412 3.565534 4.125892 4.608967 5.451106 5.826456 3.073134 6.185548 3.614502 2.571578 3.660875 4.775184 2.670534 3.245398 2.649720 2.977322 4.831087 5.376837 4.802132 5.347202 2.877790 7.197705 6.452722 6.445383 7.174545 3.645955 2.919183 0.000000 7.194575 4.819924 2.768993 4.652532 5.174559 5.042201 5.842781 6.217575 4.137771 6.309830 6.660173 2.614064 2.179854 3.446622 1.093866 3.921817 2.175876 5.258028 3.441182 6.473415 5.110947 7.372457 7.060159 6.235522 7.282919 4.984407 6.062618 5.367600 6.838151 6.067445 7.174529 4.539199 7.080399 5.567018 5.976963 7.609218 2.518286 2.308360 4.731790 0.000000 9.933597 6.900472 4.543126 2.600983 7.776813 7.169625 7.744104 9.226015 6.901333 8.606351 9.948981 5.877701 3.437264 2.151395 3.922046 1.094342 3.445510 3.708089 2.195022 4.722657 4.239738 5.926935 4.906652 5.565932 6.294137 6.330511 7.980025 6.740996 8.339469 9.444798 9.797784 7.874793 8.894922 8.213248 9.653528 11.028472 6.238695 6.042344 6.084271 5.015771 0.000000 9.241820 6.994430 4.655848 5.326420 7.441448 7.308653 7.838015 8.584657 6.509316 8.190460 8.904706 4.994771 3.438867 3.915440 2.171798 3.437778 1.095205 6.254068 2.178857 7.572611 6.180868 8.630658 8.027168 7.464445 8.598060 7.024895 8.342240 7.154476 8.826688 8.524112 9.528427 7.003977 8.766282 7.355892 8.169606 9.885314 4.920554 4.657375 6.690931 2.494155 4.358818 0.000000 10.449758 7.841237 5.326265 4.590800 8.517903 8.170608 8.639958 9.865070 7.613088 9.191113 10.342393 6.248781 3.934795 3.435410 3.446919 2.177748 2.181387 5.690948 1.094453 6.914876 5.863145 8.076156 7.196746 7.217361 8.221246 7.568514 9.136436 7.729776 9.468410 9.963362 10.653622 8.374039 9.570182 8.517871 9.786954 11.401334 6.381050 6.124862 7.240349 4.346508 2.533027 2.517666 0.000000 9.116261 3.716344 2.969527 2.748685 6.320096 5.175044 6.939671 7.499377 4.402726 8.167699 8.646390 3.927960 2.849306 2.647173 3.775892 3.480118 4.393976 2.178809 4.278113 3.465385 1.094615 3.914665 4.727009 2.184929 3.444627 4.665815 5.683600 6.315868 7.420040 7.351087 7.966678 5.277735 8.821903 7.969540 8.478795 9.566266 4.880415 3.804394 2.893430 4.416332 3.931320 5.326093 5.152567 0.000000 9.190505 5.268401 5.672908 4.555956 6.824823 5.569501 6.866869 7.799006 6.031151 8.373592 9.145179 6.622482 6.359266 5.831888 7.757202 6.872760 8.564138 3.416037 8.184957 2.164851 3.916819 1.096599 2.765995 3.437006 2.177875 4.802755 5.321255 6.399518 6.557536 8.042088 7.570148 6.959737 8.669830 8.813576 9.575236 9.906374 7.389897 7.199759 4.509875 8.344280 6.789053 9.638058 9.028409 5.011247 0.000000 8.903812 6.452992 5.110959 2.783074 6.884734 6.082233 6.451828 8.239267 6.624615 7.668092 9.206719 6.487695 5.168953 4.136054 6.459733 4.744363 6.860649 2.884323 6.127149 2.173181 4.217569 3.281627 1.105641 4.874617 4.503581 4.990236 6.425875 5.535375 6.440479 8.730606 8.312777 7.721662 7.712246 7.861894 9.413841 10.185080 6.939904 7.173677 5.562453 7.313497 4.367454 7.937215 6.780834 4.968484 3.511912 0.000000 7.154529 5.421199 4.125856 2.721322 5.216871 4.542489 4.706043 6.550404 5.329954 5.956457 7.483773 5.329708 4.534864 3.938045 5.860117 4.909412 6.551530 2.842441 6.154631 2.173308 4.192462 3.317274 1.105438 4.876135 4.529117 3.442482 4.915851 3.832092 4.673753 7.121777 6.609330 6.388933 6.034617 6.232900 7.749067 8.450073 5.654588 6.190773 4.681676 6.527666 4.909704 7.605445 6.986983 4.936453 3.569820 1.768416 0.000000 8.401384 6.134216 5.494778 3.875891 6.455614 5.579379 6.010094 7.630632 6.379080 7.348623 8.709017 6.653713 5.978164 5.261495 7.363054 6.164484 8.030753 3.464408 7.515683 2.170031 4.647888 2.672063 1.103245 4.888833 4.084439 4.560731 5.630443 5.309701 5.712473 8.156857 7.474679 7.409999 7.387052 7.778814 9.114599 9.580069 7.135549 7.443781 5.352930 8.052361 5.967835 9.114085 8.291205 5.607518 2.410552 1.792336 1.795072 0.000000 10.030082 3.689828 4.679477 4.656798 7.138031 5.723856 7.921886 8.029332 4.989204 9.323003 9.416332 5.243163 5.106004 5.020672 6.068566 5.928814 6.834164 3.430261 6.779834 3.953194 2.174002 3.440895 5.467534 1.095160 2.182715 5.408378 5.758900 7.530309 8.135498 7.732163 8.237039 5.677495 10.026238 9.352726 9.453865 10.169778 6.334429 5.100077 3.030068 6.479551 6.210658 7.702563 7.613549 2.510412 4.347588 5.947961 5.949810 5.966326 0.000000 10.064321 4.542550 5.801735 5.324069 7.368502 5.907780 7.890534 8.171786 5.783025 9.414865 9.650481 6.464987 6.507033 6.229510 7.741682 7.268910 8.596438 3.907302 8.394909 3.459110 3.443227 2.180893 4.746262 2.180522 1.094803 5.469354 5.582670 7.566586 7.754573 8.070692 8.046924 6.525998 9.959833 9.726565 9.966549 10.332166 7.457784 6.693899 3.899939 8.197741 7.348790 9.581008 9.253698 4.352882 2.508299 5.402956 5.438324 4.767478 2.519869 0.000000 0.2683814 0.1426950 0.1171818 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= 285 285 285 286 287 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 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= 20100 NPrTT= 102075 LenC2= 17307 LenP2D= 53000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.51D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 291 291 291 291 291 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1130.85798710291 -1130.94713034952 -0.089143246607 -1131.16293617455 -0.215805825027 -1131.17892775804 -0.015991583493 -1131.23420196411 -0.055274206065 -1131.23651826583 -0.002316301721 -1131.23661466033 -0.000096394498 -1131.23665231422 -0.000037653896 -1131.23684960605 -0.000197291831 -1131.23685577253 -0.000006166480 -1131.23685314735 0.000002625186 -1131.23685711619 -0.000003968845 -1131.23685717592 -0.000000059732 -1131.23685717726 -0.000000001334 -1131.23685717729 -0.000000000032 -1131.23685717736 -0.000000000069 -1131.23685718 16 1.126610130041e+03 -7.208196205600e+03 2.665553136273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. 8.09105547e-02 -6.20539631e-01 5.68977522e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014357957 0.004901151 0.011919851 0.025184933 0.015293171 -0.012566590 0.009235027 -0.000193205 -0.002215329 -0.008806094 0.001222913 0.001499618 0.001654478 0.015959873 0.013094153 -0.005021912 -0.010665211 -0.003303716 0.003193380 -0.011216093 -0.002111209 0.001452703 -0.009660426 -0.008768090 -0.008692568 0.003002847 0.001638644 0.003489799 0.002978020 0.010823168 -0.007106860 0.007768434 -0.003216156 -0.007630820 -0.007849500 -0.017985171 0.010975348 0.001691559 0.004664962 -0.003809032 -0.001549706 0.007750322 -0.002932449 -0.004265285 -0.001967421 0.002714642 0.003444561 0.001691419 -0.005802175 -0.007766178 0.007111998 0.003136770 0.012043300 -0.010372394 0.005839972 -0.000748638 0.012092926 0.003956397 -0.002323370 0.001654189 -0.000815562 -0.005037529 0.003972950 0.003623727 0.001893957 -0.004561602 -0.011217596 0.008740686 0.001544820 0.005018637 -0.008559843 0.001571179 0.008374490 0.000940307 -0.008487746 -0.004272367 -0.003094630 -0.001574527 -0.003296065 -0.000305444 -0.001023993 -0.003734778 0.001570496 -0.001150114 -0.002214615 0.003451778 -0.000268560 -0.000439797 -0.000605868 0.002181677 0.001472691 0.001617914 0.003620785 0.000040762 -0.005365381 0.007206723 0.006762769 -0.003325491 0.000327073 0.005225778 -0.004425376 -0.001672419 0.001681302 -0.002073956 -0.006293972 0.001281468 0.000170444 -0.007494664 -0.003374719 0.001930038 -0.000143067 -0.008526250 0.002993010 0.000961997 -0.008815350 -0.000066318 -0.001143123 -0.002186662 -0.003362829 -0.001022829 0.001396216 0.002824527 0.000331207 -0.001540108 -0.002289881 0.002363995 0.001194423 -0.000426695 0.003787732 -0.001142337 -0.003168329 0.003509978 0.000132430 0.003757332 -0.002537406 -0.001329374 0.000593000 0.001711964 -0.000750203 0.002437374 -0.000603629 0.003829022 0.001560788 -0.003630975 0.002666761 -0.003663824 0.000184352 0.004281726 -0.000778473 -0.003102981 0.025184933 0.006014747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.25753299168 -1131.25754236992 -0.000009378242 -1131.25754232759 0.000000042323 -1131.25754241566 -0.000000088068 -1131.25754241798 -0.000000002317 -1131.25754241940 -0.000000001419 -1131.25754241947 -0.000000000075 -1131.25754241950 -0.000000000029 -1131.25754242 8 1.125674405542e+03 -7.118306995735e+03 2.621235252162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803381 -18.802698 -18.758196 -18.750109 -13.996908 -9.977307 -9.970856 -9.966450 -9.956810 -9.954488 -9.940056 -9.938662 -9.924088 -9.922688 -9.918369 -9.917162 -9.916732 -9.915769 -9.915058 -9.911653 -9.908602 -9.907980 -9.905705 -9.902611 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0.184352 0.186260 0.190432 0.192401 0.196375 0.203936 0.204620 0.209997 0.217800 0.221896 0.229481 0.231573 0.237616 0.240341 0.247930 0.258179 0.258614 0.264432 0.273115 0.278024 0.284131 0.286245 0.290498 0.298282 0.301386 0.306370 0.311084 0.319842 0.323572 0.328214 0.339264 0.341079 0.343218 0.350270 0.354872 0.358074 0.363860 0.365225 0.368054 0.370366 0.373118 0.376595 0.378665 0.383521 0.384524 0.392069 0.399602 0.406101 0.406623 0.408439 0.415456 0.416289 0.425189 0.434888 0.439677 0.446406 0.447089 0.454418 0.457113 0.464499 0.476766 0.482300 0.489018 0.502736 0.509027 0.510342 0.518445 0.533263 0.537237 0.555536 0.569091 0.590877 0.598012 0.602396 0.609665 0.617767 0.628002 0.642411 0.659091 0.664418 0.667351 0.690677 0.708216 0.712292 0.733625 0.743174 0.764985 0.777726 0.789972 0.821251 0.828407 0.854184 0.857336 0.878592 0.892602 0.901421 0.907851 0.909873 0.916879 0.923914 0.927491 0.931189 0.940859 0.948640 0.953309 0.967786 0.971376 0.991392 0.996396 1.004553 1.021849 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3.214109 3.105960 2.957645 2.982829 2.944066 3.860354 5.178036 4.891418 5.488921 5.498237 57.406412 57.406825 57.404182 57.409309 57.406676 57.408715 57.411829 57.406660 57.388421 57.403345 57.389089 57.395599 57.392654 57.387742 57.389797 57.396866 57.389435 57.397259 57.382528 57.383746 80.072457 105.847401 105.847257 105.841206 105.839445 1.125674405542D+03 PT34069.600S 2017-11-17T05:28:55.000+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 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.233926 -0.458210 -0.273988 -0.332110 -0.126743 -0.397965 -0.357351 -0.336878 -0.091008 -0.327215 -0.325414 -0.356897 0.246232 0.185161 -0.359991 -0.350629 -0.231095 0.228229 -0.227401 0.309804 -0.345175 -0.390140 -0.831625 -0.243961 -0.244997 0.228667 0.227106 0.234963 0.205529 0.206771 0.203251 0.224053 0.212881 0.188350 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13243 0.85935 0.95022 0.90145 1.09719 1.17798 1.12483 0.32912 0.36733 0.30704 1.13234 0.85947 0.94358 0.91895 1.00429 1.31236 1.12297 0.23311 0.51057 0.41184 1.13229 0.85940 0.93806 0.91393 1.08495 1.18947 1.16639 0.26402 0.39114 0.35776 1.13225 0.85942 0.93642 0.91718 1.30362 1.08819 1.06028 0.46607 0.27250 0.27281 1.15938 0.83094 0.82667 0.75201 0.89695 1.13722 0.98031 0.05856 0.33591 0.13973 1.17434 0.81415 0.73334 0.64178 0.84305 0.88934 0.90358 0.10082 0.12634 0.15028 1.17434 0.81421 0.73508 0.60714 0.92122 0.85760 0.85500 0.14661 0.14634 0.09326 1.17433 0.81419 0.73430 0.60940 0.81465 0.94248 0.87891 0.03722 0.21048 0.12450 1.17446 0.81394 0.74383 0.55960 0.82740 0.90224 0.81071 0.10883 0.09184 0.09939 1.17441 0.81415 0.74473 0.61003 0.75179 0.96545 0.86810 0.05788 0.20019 0.12744 1.17441 0.81415 0.74453 0.61207 0.93512 0.82906 0.82169 0.15898 0.12775 0.09841 1.17442 0.81408 0.74912 0.62467 0.78681 0.89226 0.90743 0.09838 0.12667 0.13630 1.17440 0.81393 0.77277 0.29117 0.83751 0.90410 0.80647 -0.01193 0.02353 0.10444 1.17437 0.81396 0.76488 0.34449 0.90833 0.75592 0.88842 0.04643 0.01422 0.11240 1.17432 0.81412 0.74707 0.53211 0.90679 0.87746 0.85312 0.16741 0.11029 0.15687 1.17438 0.81407 0.75327 0.54339 0.88905 0.89579 0.83578 0.19617 0.09508 0.14977 1.17440 0.81413 0.75279 0.54421 0.87071 0.90266 0.83212 0.04305 0.15481 0.14969 1.17447 0.81386 0.77437 0.33839 0.82636 0.95238 0.74682 0.18968 -0.08977 0.02816 1.17439 0.81418 0.75258 0.52687 0.88331 0.87850 0.85142 0.09786 0.05124 0.19950 1.17437 0.81393 0.75317 0.41035 0.78262 0.89157 0.91504 0.20645 -0.13250 -0.10388 1.17432 0.81407 0.74876 0.51649 0.79491 0.93372 0.90713 0.26397 0.17033 0.04412 1.17441 0.81405 0.75318 0.55165 0.76570 0.93596 0.90635 0.24802 0.18658 0.04679 1.17419 0.81430 0.72394 0.72167 0.92844 0.89391 0.90942 0.23573 0.19183 0.19232 1.17441 0.81412 0.75301 0.53877 0.76277 0.92762 0.91470 0.25109 0.04291 0.07077 1.17439 0.81418 0.75282 0.52290 0.77279 0.90617 0.93185 0.24477 -0.01570 0.13882 0.51232 0.26031 0.51127 0.26700 0.51347 0.26648 0.50998 0.29429 0.51500 0.27925 0.50931 0.29212 0.51793 0.26556 0.51570 0.26987 0.51213 0.29829 0.51226 0.30036 0.51568 0.26885 0.50845 0.25665 0.51280 0.25812 0.47664 0.15226 0.51539 0.23256 0.51135 0.23111 0.51547 0.25661 0.51512 0.25323 0.51247 0.22262 0.51621 0.25121 0.50660 0.25134 0.50683 0.25652 0.51138 0.27413 0.51486 0.25071 0.51542 0.25550 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 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.246928 -0.449484 -0.297407 -0.308744 -0.117673 -0.377009 -0.350787 -0.340467 -0.132237 -0.314175 -0.316171 -0.310152 0.283614 0.176574 -0.339554 -0.346762 -0.238561 0.245281 -0.229846 0.288885 -0.367819 -0.382696 -0.785770 -0.250169 -0.242984 0.227370 0.221733 0.220053 0.195738 0.205750 0.198574 0.216511 0.214436 0.189580 0.187379 0.215462 0.234897 0.229084 0.371097 0.252049 0.257541 0.227924 0.231657 0.264910 0.232579 0.242059 0.236659 0.214488 0.234431 0.229077 0.00000 1.98830099e-01 -5.46252015e-01 2.88520891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5054 -1.3884 0.7333 1.6495 -158.1304 -136.5335 -149.1083 7.4111 6.6615 -6.6930 -10.2063 11.3906 -1.1842 7.4111 6.6615 -6.6930 74.1494 -30.7562 -20.9984 16.6181 -70.3517 -49.5028 28.1742 -8.6187 1.6919 -6.2175 -8573.9194 -2584.3067 -2750.3375 637.4999 511.0634 409.4818 417.5746 6.2235 441.6579 -1824.3827 -1627.7255 -814.6050 103.2772 29.5058 57.2723 0 -1131.2575424 5.876E-9 1.068E-5 -7.5881479,8.4685963,-0.8804484,5.5099925,4.9526969,-4.9760933 C01 [X(C20H25N1O4)] 0.1988301 -0.546252 0.2885209 @ 0.000009101 -0.000009524 0.000007281 -0.000009947 0.000002318 0.000002765 0.000038683 -0.000011503 0.000019731 0.000013365 0.000038191 -0.000008586 0.000011304 0.000008701 0.000009703 -0.000009598 -0.000003947 -0.000004570 0.000003691 -0.000018172 -0.000008285 -0.000018939 -0.000005517 -0.000008264 0.000022867 0.000000889 -0.000008553 -0.000017231 -0.000006361 -0.000000484 -0.000001967 -0.000012050 0.000001284 -0.000023317 -0.000010332 0.000001228 -0.000019958 -0.000010582 -0.000013512 0.000001235 -0.000025754 0.000009813 0.000003383 0.000027516 -0.000026138 -0.000002193 0.000028033 -0.000018917 0.000025323 0.000001725 0.000012151 -0.000006633 -0.000015402 0.000010654 -0.000001658 -0.000019486 0.000004124 -0.000002252 0.000013267 -0.000020287 -0.000001735 0.000006650 0.000009733 -0.000002088 0.000012017 0.000017145 -0.000009530 0.000001163 -0.000001111 0.000008571 0.000028262 -0.000013075 -0.000006835 -0.000014237 -0.000005341 -0.000002097 0.000001903 0.000004903 -0.000002709 -0.000007336 0.000003728 -0.000004116 -0.000001622 0.000004413 -0.000005318 -0.000002989 0.000006340 0.000004151 -0.000006084 0.000002501 -0.000000308 -0.000009266 0.000007234 -0.000004967 -0.000002401 0.000003877 -0.000000792 -0.000007675 0.000004436 0.000002718 -0.000006720 0.000002138 0.000001793 -0.000007657 0.000000989 -0.000001657 -0.000010422 0.000003600 0.000001844 0.000001732 -0.000004012 0.000005870 0.000003814 0.000000877 0.000002382 0.000005945 0.000000944 0.000006823 -0.000007187 0.000001649 0.000004005 0.000003045 0.000000687 0.000003477 -0.000000507 -0.000007063 0.000009867 0.000008427 -0.000005016 0.000001910 0.000003881 -0.000006797 -0.000007793 0.000006293 0.000000228 -0.000003153 0.000004518 0.000002307 -0.000000982 0.000005536 -0.000000190 -0.000007767 0.000002931 0.000003012 -0.000002785 0.000004386 0.000000671 -0.000004037 0.000011591 0.000000056 318.2182999999998 AuxInfo=1/0/N:23,25,24,17,19,22,21,15,16,7,8,10,11,6,12,20,9,18,13,14,5,2,1,3,4/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,18.3,19.3,20.3/rA:50OOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s1s7;s1s8;s3s9;s3;s4s13;s13;s14;s15;s4;s16s17;s18;s18;s20;s20;s21;s22s24;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s19;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000213423 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:23,25,24,17,19,22,21,15,16,7,8,10,11,6,12,20,9,18,13,14,5,2,1,3,4/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,18.3,19.3,20.3/rA:50OOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s1s7;s1s8;s3s9;s3;s4s13;s13;s14;s15;s4;s16s17;s18;s18;s20;s20;s21;s22s24;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s19;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16396.inp" -scrdir="/scratch/" chk=000213423-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 000213423 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000254 0.000063 0.059388 0.024523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.438100e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2240.1397699984 300 700 300 92 92 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 0 318.2182999999998 AuxInfo=1/0/N:23,25,24,17,19,22,21,15,16,7,8,10,11,6,12,20,9,18,13,14,5,2,1,3,4/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,18.3,19.3,20.3/rA:50OOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s1s7;s1s8;s3s9;s3;s4s13;s13;s14;s15;s4;s16s17;s18;s18;s20;s20;s21;s22s24;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s19;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.642497 0.000000 6.272820 2.853723 0.000000 8.092371 4.787194 2.780111 0.000000 2.902844 3.791352 3.637638 5.698577 0.000000 4.323302 2.486458 2.919976 4.877774 1.482367 0.000000 2.485468 4.937399 4.237876 5.712120 1.486207 2.489621 0.000000 2.483013 4.456163 4.941223 7.131120 1.485286 2.478168 2.439191 0.000000 5.328810 1.466569 2.397723 4.855576 2.508946 1.549973 3.773394 3.266582 0.000000 1.473431 6.202149 5.299353 6.861793 2.471258 3.823242 1.537537 2.867535 4.885698 0.000000 1.472394 5.834828 5.874840 8.070690 2.475670 3.819427 2.873400 1.537626 4.515323 2.408770 0.000000 5.672470 2.474856 1.479023 4.257185 3.062527 2.561086 4.086076 4.084184 1.533744 4.975938 4.979934 0.000000 7.213384 4.067944 1.395121 2.481025 4.819051 4.280226 5.238413 6.150908 3.712439 6.113287 6.906723 2.477808 0.000000 8.102690 4.862408 2.392321 1.416122 5.747084 5.091658 5.918870 7.162798 4.755642 6.881507 7.968190 3.756760 1.427079 0.000000 7.605811 4.920498 2.491592 3.757113 5.468264 5.179516 5.965476 6.676044 4.413011 6.567818 7.217112 2.929971 1.415121 2.451218 0.000000 9.191551 6.180154 3.693209 2.416075 7.007180 6.457615 7.095081 8.425944 6.072316 7.912057 9.114737 4.933020 2.458181 1.406139 2.828082 0.000000 8.767238 6.228923 3.761308 4.231684 6.788779 6.533203 7.142087 8.025574 5.813665 7.650591 8.476826 4.343025 2.451559 2.820248 1.414356 2.442529 0.000000 8.327193 4.046973 2.967079 1.419340 5.703665 4.583772 5.912000 7.018829 4.502045 7.248934 8.168816 4.293951 3.152143 2.469844 4.505760 3.555151 5.176299 0.000000 9.498259 6.772464 4.232236 3.718587 7.465776 7.084105 7.644278 8.813405 6.523646 8.264162 9.348203 5.174973 2.840353 2.445843 2.453558 1.414405 1.411739 4.799929 0.000000 8.352414 4.538911 3.937950 2.393627 5.875758 4.729854 5.889645 7.123132 5.029599 7.313371 8.328909 5.161451 4.372744 3.704824 5.773146 4.743835 6.485422 1.421688 6.061252 0.000000 8.885525 3.528476 3.096974 2.489721 6.080749 4.827236 6.599399 7.264517 4.322394 7.940754 8.498146 4.154434 3.299438 2.942636 4.471124 3.946798 5.182228 1.412253 4.972723 2.479129 0.000000 8.934537 4.513999 4.771116 3.686296 6.387061 5.075817 6.561301 7.448110 5.322288 8.065041 8.794422 5.772020 5.391938 4.880664 6.769855 5.939696 7.565476 2.422441 7.215863 1.415205 2.820221 0.000000 8.133730 5.615574 4.602765 2.784610 6.037518 5.162026 5.670619 7.330374 5.802118 6.989397 8.377784 5.868476 4.951131 4.170229 6.321992 5.065051 6.942036 2.548686 6.412698 1.514558 3.859629 2.566571 0.000000 9.430810 3.524767 4.125749 3.762755 6.578765 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2.989568 1.105503 5.081088 4.171428 2.148931 4.570191 5.729291 5.032879 6.991562 6.440315 5.577422 7.301432 6.099676 5.282150 6.292277 6.879326 5.521916 6.028127 3.084747 2.552898 4.496549 4.729362 2.333513 3.641991 0.000000 2.062008 7.089605 6.022656 7.225288 3.438013 4.665706 2.193188 3.850893 5.836456 1.102544 3.334685 5.890292 6.738705 7.342774 7.234320 8.296161 8.209639 7.697611 8.699140 7.642467 8.536091 8.451437 7.102809 9.259796 9.221725 4.656789 5.183784 2.561647 2.481194 4.892776 4.092370 6.117621 0.000000 2.123112 6.254663 5.018725 6.724539 2.742985 4.090266 2.176739 3.278843 4.855686 1.111726 2.683553 4.628822 5.656183 6.523185 5.898453 7.446646 6.916586 7.256822 7.628227 7.525392 7.887776 8.381834 7.275044 8.707836 8.936827 4.262091 4.866671 2.480527 3.095347 4.077265 3.991947 5.026644 1.810606 0.000000 2.123106 5.885113 5.645237 7.992556 2.752761 4.092151 3.291002 2.177589 4.477203 2.687249 1.111880 4.638927 6.533974 7.696678 6.638338 8.752887 7.850054 8.206458 8.827248 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6.618861 4.985331 5.951525 3.773624 4.326797 4.970013 5.977153 4.489320 5.727723 2.473442 6.909806 5.531974 5.290030 6.579741 1.825759 0.000000 7.030458 0.995294 2.446485 3.912992 4.130505 2.748503 5.053905 5.033251 2.020278 6.403503 6.390888 2.622413 3.565535 4.125893 4.608968 5.451106 5.826456 3.073134 6.185548 3.614502 2.571578 3.660875 4.775184 2.670534 3.245397 2.649720 2.977321 4.831087 5.376838 4.802132 5.347202 2.877790 7.197706 6.452722 6.445383 7.174546 3.645955 2.919183 0.000000 7.194574 4.819923 2.768993 4.652532 5.174559 5.042201 5.842781 6.217574 4.137770 6.309830 6.660172 2.614064 2.179854 3.446622 1.093866 3.921817 2.175876 5.258028 3.441182 6.473415 5.110947 7.372457 7.060159 6.235521 7.282918 4.984407 6.062618 5.367599 6.838150 6.067445 7.174529 4.539198 7.080399 5.567017 5.976962 7.609218 2.518286 2.308360 4.731790 0.000000 9.933597 6.900473 4.543126 2.600984 7.776814 7.169625 7.744104 9.226016 6.901333 8.606351 9.948981 5.877702 3.437264 2.151396 3.922046 1.094343 3.445510 3.708089 2.195022 4.722657 4.239739 5.926935 4.906652 5.565933 6.294137 6.330511 7.980025 6.740997 8.339469 9.444799 9.797784 7.874793 8.894923 8.213249 9.653528 11.028472 6.238695 6.042345 6.084272 5.015771 0.000000 9.241819 6.994429 4.655848 5.326420 7.441448 7.308653 7.838015 8.584657 6.509315 8.190460 8.904707 4.994772 3.438866 3.915440 2.171798 3.437778 1.095205 6.254068 2.178858 7.572611 6.180868 8.630659 8.027168 7.464445 8.598060 7.024895 8.342240 7.154475 8.826688 8.524112 9.528427 7.003977 8.766282 7.355893 8.169606 9.885314 4.920554 4.657375 6.690931 2.494155 4.358819 0.000000 10.449757 7.841237 5.326265 4.590801 8.517904 8.170609 8.639958 9.865070 7.613088 9.191113 10.342394 6.248782 3.934795 3.435411 3.446919 2.177749 2.181387 5.690949 1.094453 6.914876 5.863145 8.076157 7.196746 7.217362 8.221246 7.568514 9.136436 7.729776 9.468411 9.963362 10.653622 8.374039 9.570182 8.517871 9.786954 11.401335 6.381050 6.124862 7.240350 4.346509 2.533027 2.517667 0.000000 9.116260 3.716344 2.969527 2.748684 6.320096 5.175043 6.939670 7.499377 4.402725 8.167699 8.646390 3.927960 2.849305 2.647173 3.775892 3.480117 4.393975 2.178809 4.278113 3.465384 1.094614 3.914665 4.727008 2.184929 3.444627 4.665814 5.683600 6.315867 7.420040 7.351087 7.966677 5.277734 8.821903 7.969539 8.478794 9.566266 4.880414 3.804394 2.893430 4.416332 3.931320 5.326093 5.152568 0.000000 9.190505 5.268401 5.672907 4.555956 6.824823 5.569500 6.866869 7.799006 6.031151 8.373593 9.145179 6.622481 6.359266 5.831888 7.757202 6.872759 8.564138 3.416037 8.184957 2.164851 3.916819 1.096598 2.765995 3.437006 2.177875 4.802754 5.321255 6.399518 6.557536 8.042088 7.570148 6.959736 8.669831 8.813576 9.575235 9.906374 7.389897 7.199758 4.509874 8.344279 6.789053 9.638058 9.028409 5.011247 0.000000 8.903812 6.452992 5.110959 2.783074 6.884734 6.082233 6.451828 8.239268 6.624616 7.668092 9.206719 6.487695 5.168953 4.136054 6.459734 4.744363 6.860649 2.884323 6.127150 2.173181 4.217570 3.281628 1.105641 4.874618 4.503582 4.990235 6.425874 5.535376 6.440479 8.730607 8.312777 7.721661 7.712246 7.861894 9.413841 10.185080 6.939904 7.173677 5.562453 7.313497 4.367454 7.937215 6.780834 4.968484 3.511912 0.000000 7.154528 5.421199 4.125855 2.721322 5.216871 4.542488 4.706043 6.550404 5.329954 5.956457 7.483772 5.329708 4.534865 3.938045 5.860118 4.909413 6.551530 2.842441 6.154631 2.173308 4.192463 3.317274 1.105438 4.876136 4.529117 3.442481 4.915850 3.832092 4.673752 7.121777 6.609330 6.388932 6.034617 6.232900 7.749067 8.450072 5.654588 6.190772 4.681676 6.527666 4.909705 7.605445 6.986984 4.936452 3.569820 1.768416 0.000000 8.401385 6.134216 5.494777 3.875891 6.455614 5.579378 6.010095 7.630633 6.379080 7.348624 8.709018 6.653713 5.978164 5.261495 7.363054 6.164484 8.030752 3.464407 7.515683 2.170031 4.647888 2.672063 1.103244 4.888833 4.084439 4.560730 5.630443 5.309701 5.712473 8.156858 7.474679 7.409999 7.387052 7.778814 9.114600 9.580069 7.135549 7.443781 5.352930 8.052360 5.967835 9.114084 8.291205 5.607517 2.410551 1.792335 1.795072 0.000000 10.030082 3.689828 4.679477 4.656798 7.138031 5.723856 7.921886 8.029332 4.989204 9.323003 9.416333 5.243163 5.106004 5.020672 6.068567 5.928815 6.834164 3.430262 6.779834 3.953194 2.174002 3.440896 5.467535 1.095160 2.182716 5.408378 5.758901 7.530310 8.135499 7.732163 8.237039 5.677494 10.026239 9.352727 9.453865 10.169779 6.334429 5.100077 3.030068 6.479551 6.210658 7.702563 7.613550 2.510412 4.347588 5.947962 5.949810 5.966326 0.000000 10.064321 4.542550 5.801735 5.324069 7.368502 5.907779 7.890534 8.171786 5.783024 9.414865 9.650480 6.464987 6.507033 6.229509 7.741682 7.268910 8.596437 3.907302 8.394909 3.459110 3.443227 2.180892 4.746261 2.180523 1.094803 5.469354 5.582669 7.566586 7.754572 8.070692 8.046924 6.525998 9.959833 9.726564 9.966549 10.332166 7.457784 6.693899 3.899938 8.197741 7.348790 9.581008 9.253698 4.352882 2.508299 5.402956 5.438323 4.767478 2.519870 0.000000 C20H25NO4 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 0 318.2182999999998 AuxInfo=1/0/N:23,25,24,17,19,22,21,15,16,7,8,10,11,6,12,20,9,18,13,14,5,2,1,3,4/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,18.3,19.3,20.3/rA:50OOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s1s7;s1s8;s3s9;s3;s4s13;s13;s14;s15;s4;s16s17;s18;s18;s20;s20;s21;s22s24;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s19;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2683814 0.1426950 0.1171818 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 17307 LenP2D= 53000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.51D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 291 291 291 291 291 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1130.89090805892 -1130.96939501624 -0.078486957316 -1131.17581245066 -0.206417434422 -1131.20432765219 -0.028515201530 -1131.25460135656 -0.050273704367 -1131.25735248913 -0.002751132574 -1131.25743891979 -0.000086430658 -1131.25747993475 -0.000041014958 -1131.25745843563 0.000021499119 -1131.25746437925 -0.000005943625 -1131.25746136544 0.000003013809 -1131.25746608574 -0.000004720296 -1131.25746616366 -0.000000077923 -1131.25746616518 -0.000000001517 -1131.25746616531 -0.000000000127 -1131.25746616526 0.000000000051 -1131.25746617 16 1.125674711894e+03 -7.118307121953e+03 2.621235173896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 939523292 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= 750000000 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= 1.91D-14 1.00D-09 XBig12= 4.65D+02 1.09D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.00D+02 1.83D+00. 150 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.95D-01 5.56D-02. 150 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.09D-04 5.84D-04. 92 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.46D-08 1.11D-05. 6 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.73D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.45D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 701 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.929 -10.527 273.194 -11.426 0.368 207.547 337.052 -26.367 491.172 -28.901 -4.628 397.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8909.500S 2017-11-17T06:06:18.000+01:00 -18.80339 -18.80269 -18.75819 -18.75011 -13.99693 -9.97730 -9.97085 -9.96646 -9.95680 -9.95448 -9.94006 -9.93866 -9.92409 -9.92269 -9.91837 -9.91715 -9.91674 -9.91577 -9.91505 -9.91165 -9.90860 -9.90798 -9.90571 -9.90262 -9.88941 -0.99116 -0.97345 -0.93141 -0.91951 -0.84072 -0.78980 -0.77521 -0.71483 -0.70534 -0.69932 -0.69268 -0.67875 -0.66508 -0.64497 -0.61882 -0.59851 -0.58704 -0.57909 -0.56455 -0.53925 -0.53371 -0.52547 -0.50444 -0.49650 -0.47716 -0.45395 -0.44855 -0.44143 -0.43490 -0.42688 -0.42328 -0.42100 -0.41963 -0.41778 -0.41331 -0.39806 -0.39182 -0.38038 -0.37811 -0.37589 -0.36948 -0.36269 -0.35914 -0.35358 -0.34957 -0.34372 -0.34042 -0.33649 -0.32849 -0.32450 -0.32052 -0.31511 -0.31081 -0.30445 -0.29968 -0.29026 -0.28784 -0.28671 -0.27040 -0.25606 -0.23096 -0.22365 -0.21831 -0.20532 -0.20202 -0.19273 -0.17154 -0.04712 -0.03894 -0.03493 -0.02731 0.02378 0.04577 0.06183 0.07513 0.08305 0.08813 0.08961 0.09400 0.09973 0.10093 0.10508 0.10793 0.11575 0.12036 0.12272 0.12850 0.12980 0.13360 0.13424 0.13888 0.13976 0.14416 0.14704 0.15043 0.15191 0.15973 0.16528 0.16595 0.17231 0.17513 0.18162 0.18433 0.18625 0.19042 0.19240 0.19638 0.20393 0.20462 0.20999 0.21780 0.22188 0.22947 0.23157 0.23762 0.24032 0.24792 0.25822 0.25860 0.26443 0.27311 0.27805 0.28417 0.28624 0.29052 0.29830 0.30138 0.30636 0.31108 0.31983 0.32355 0.32822 0.33926 0.34111 0.34321 0.35026 0.35486 0.35809 0.36389 0.36522 0.36805 0.37037 0.37311 0.37660 0.37870 0.38351 0.38453 0.39208 0.39963 0.40609 0.40665 0.40844 0.41547 0.41629 0.42517 0.43491 0.43969 0.44642 0.44708 0.45441 0.45711 0.46450 0.47678 0.48237 0.48907 0.50276 0.50903 0.51035 0.51844 0.53326 0.53723 0.55555 0.56911 0.59088 0.59801 0.60241 0.60968 0.61778 0.62802 0.64242 0.65912 0.66445 0.66733 0.69071 0.70823 0.71230 0.73361 0.74318 0.76498 0.77772 0.78997 0.82126 0.82841 0.85417 0.85733 0.87860 0.89260 0.90145 0.90785 0.90988 0.91689 0.92392 0.92750 0.93119 0.94086 0.94864 0.95332 0.96778 0.97136 0.99139 0.99639 1.00457 1.02184 1.02942 1.04899 1.06171 1.06954 1.07499 1.09433 1.09985 1.10490 1.12115 1.13080 1.13483 1.13920 1.14941 1.15102 1.16337 1.18472 1.18878 1.20583 1.22151 1.22808 1.23985 1.24513 1.26982 1.28885 1.30762 1.31593 1.36443 1.38967 1.39136 1.46701 1.48411 1.49002 1.54710 1.70718 1.74018 1.81469 1.82987 22.27952 22.31653 22.45776 22.49888 22.52573 22.53745 22.55142 22.57276 22.58150 22.58488 22.61579 22.63187 22.64108 22.64906 22.65623 22.66000 22.66337 22.69891 22.76480 22.78394 31.53152 41.52347 41.53412 41.56746 41.58525 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 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.246912 -0.449507 -0.297551 -0.308672 -0.117611 -0.376911 -0.350856 -0.340497 -0.132166 -0.314163 -0.316280 -0.310147 0.283705 0.176611 -0.339807 -0.346587 -0.238493 0.245199 -0.229914 0.288864 -0.367478 -0.382657 -0.785814 -0.250213 -0.243021 0.227343 0.221724 0.220071 0.195754 0.205769 0.198541 0.216472 0.214443 0.189572 0.187400 0.215481 0.234936 0.229056 0.371077 0.252147 0.257510 0.227890 0.231682 0.264709 0.232562 0.242073 0.236674 0.214495 0.234409 0.229088 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 O O O O N C C C C C C C C C C C C C C C C C C C C -0.246912 -0.078431 -0.297551 -0.308672 -0.117611 0.072156 0.064968 0.063813 0.084306 0.089852 0.086601 0.153845 0.283705 0.176611 -0.087660 -0.089077 -0.010603 0.245199 0.001768 0.288864 -0.102769 -0.150095 -0.092571 -0.015803 -0.013933 0.00000 -2.69795975e-01 5.63660206e-01 -1.75273916e-01 2.18929075e+02 -1.05270051e+01 2.73194000e+02 -1.14259769e+01 3.68249269e-01 2.07547388e+02 -8.8591 -4.1414 -0.0008 -0.0007 -0.0006 3.0153 10.7700 17.8575 30.6514 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 10.0095 17.5853 30.6392 38.7956 42.0073 59.6169 71.5667 92.5875 97.9444 125.4308 131.2352 157.2903 168.8732 180.2564 209.1130 232.1306 241.5119 246.4124 285.9883 295.7892 306.7140 315.8125 350.4441 393.8493 397.2201 430.1827 433.2444 437.8252 465.5615 469.9729 473.7143 481.8699 512.5744 523.2557 538.0600 548.4599 585.0003 604.0078 614.2713 629.5913 705.4689 712.6842 738.3345 756.6886 763.4021 768.4156 777.6230 801.3330 807.6644 830.9097 841.4560 844.1827 856.5702 864.3729 891.4933 919.8814 928.3145 934.0759 946.6016 969.6621 975.3958 985.3042 990.8933 1002.3861 1027.5316 1035.2956 1040.7550 1046.1938 1052.5679 1063.0705 1081.1004 1092.3209 1104.4483 1106.6101 1111.4820 1133.1598 1143.2803 1164.7262 1166.6204 1170.5277 1184.0139 1191.6523 1208.8044 1219.9949 1232.6664 1240.5272 1253.3577 1266.4206 1273.2434 1280.7656 1284.7781 1294.5595 1324.9531 1329.6424 1343.9731 1350.3920 1361.4394 1370.3931 1371.5263 1380.8802 1382.5562 1387.2620 1401.6042 1426.8993 1435.3776 1443.3399 1447.4535 1450.0139 1452.3692 1458.2221 1461.9742 1475.0904 1476.1311 1479.8574 1483.9132 1584.1261 1592.1696 1607.1510 1609.1579 2870.6551 2877.5191 2925.8347 2950.6614 2955.2870 2982.7659 2983.4928 3027.5608 3032.1986 3035.1516 3051.4983 3057.9433 3060.7901 3080.4479 3083.5468 3091.8997 3125.4819 3137.6439 3138.3361 3152.3275 3153.1324 3164.0779 3169.6056 3176.0004 3491.9103 5.5581 5.3134 4.0544 3.1823 4.6718 5.4638 4.4314 4.4774 4.4331 1.1139 3.9997 3.7950 4.3366 4.2448 3.3551 3.7228 1.8330 3.9753 5.0897 6.5977 5.6761 2.6098 2.2643 1.9265 3.4682 2.5254 3.7686 2.8343 1.8951 2.8994 1.8868 4.0913 4.3214 4.8930 3.7856 4.3188 6.4456 2.1562 5.4257 3.6067 4.3945 3.3787 2.7016 1.2981 1.5924 3.6449 4.6002 4.6241 3.9272 3.0045 1.6132 1.4752 1.4941 3.4532 2.4092 2.1772 1.5220 1.3652 3.3461 1.3032 1.3162 1.5998 2.3184 2.5171 2.1853 2.0280 2.0275 1.5233 2.0751 2.2342 3.0485 2.5429 2.2533 2.2367 2.0047 2.5407 1.9629 1.8731 1.1485 1.1369 2.3515 1.0645 1.2938 2.4542 1.4132 1.2502 3.0737 1.5248 1.3141 1.4780 1.5324 1.2883 1.4199 1.2839 1.2645 1.3081 1.3607 1.3259 1.3405 4.9838 4.8991 1.5119 1.2935 2.0162 2.1747 1.0838 1.1752 1.0881 1.0984 1.0467 1.0943 1.6304 1.1164 1.6702 2.3825 6.6154 6.6369 6.4955 7.4099 1.0703 1.0689 1.0682 1.0666 1.0666 1.0366 1.0548 1.0892 1.0889 1.0887 1.0917 1.1085 1.0969 1.0958 1.0977 1.1002 1.0875 1.0855 1.0880 1.0899 1.0934 1.0943 1.1005 1.1004 1.0661 0.0003 0.0010 0.0022 0.0028 0.0049 0.0114 0.0134 0.0226 0.0251 0.0103 0.0406 0.0553 0.0729 0.0813 0.0864 0.1182 0.0630 0.1422 0.2453 0.3401 0.3146 0.1534 0.1638 0.1761 0.3224 0.2753 0.4168 0.3201 0.2420 0.3773 0.2495 0.5597 0.6689 0.7893 0.6457 0.7654 1.2997 0.4635 1.2062 0.8423 1.2886 1.0111 0.8677 0.4379 0.5468 1.2680 1.6389 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