Gaussian 09 GINC-KIMIK2030 CBGUSER 000183897 EM64L-G09RevD.01 14-Oct-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 334.21769999999975 0 1 AuxInfo=1/0/N:13,14,21,26,25,24,23,22,16,20,18,17,11,15,10,12,19,9,8,7,6,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47OOOOO1NCCCC3C3C3CCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s9;s1s10;s6s10;s7;s7;s12;s11;s4s15s16;s6;s5s15;s18s19;s6;s18;s20;s22;s23s24;s4;s8;s9;s13;s13;s13;s14;s14;s14;s16;s2;s3;s21;s21;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24939.inp" -scrdir="/scratch/" chk=000183897.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 000183897 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 21 21 21 22 22 23 23 24 24 25 26 26 26 7 11 8 36 9 37 17 26 19 12 18 21 8 13 14 9 27 10 28 11 12 16 15 29 30 31 32 33 34 17 19 17 35 20 22 20 23 38 39 40 24 41 25 42 25 43 44 45 46 47 1.4781 1.3645 1.4297 0.9904 1.4294 0.9925 1.3516 1.4522 1.2236 1.4083 1.4216 1.4851 1.5447 1.5204 1.5219 1.5543 1.1147 1.5027 1.1164 1.4151 1.4211 1.3919 1.4381 1.1012 1.101 1.0952 1.0975 1.0952 1.1004 1.4214 1.4614 1.4064 1.088 1.4082 1.4175 1.4807 1.4084 1.1113 1.104 1.1038 1.3889 1.0873 1.3886 1.096 1.4053 1.0914 1.0873 1.0912 1.1021 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 17 12 12 18 1 1 1 8 8 13 2 2 2 7 7 9 3 3 3 8 8 10 9 9 11 1 1 10 6 6 10 7 7 7 29 29 30 7 7 7 32 32 33 12 12 17 11 11 17 4 4 15 6 6 20 5 5 15 18 18 19 6 6 6 38 38 39 18 18 24 20 20 25 22 22 25 23 23 24 4 4 4 45 45 46 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 11 36 37 26 18 21 21 8 13 14 13 14 14 7 9 27 9 27 27 8 10 28 10 28 28 11 12 12 10 16 16 10 15 15 29 30 31 30 31 31 32 33 34 33 34 34 17 19 19 17 35 35 15 16 16 20 22 22 15 20 20 19 23 23 38 39 40 39 40 40 24 41 41 25 42 42 25 43 43 24 44 44 45 46 47 46 47 47 120.3493 110.1986 110.2316 122.7293 121.6213 120.9996 117.3449 108.342 101.8745 107.2029 112.774 112.4463 113.3761 111.7353 108.4302 102.312 111.3444 111.8331 110.807 106.608 112.393 102.9962 112.0692 110.3246 111.9674 118.352 124.4994 116.9965 124.4681 112.3469 123.1815 122.5382 117.1509 120.3009 111.6761 110.7089 112.0521 106.803 107.5528 107.8063 112.1538 112.1906 110.637 108.2429 105.9471 107.359 117.1926 119.5206 122.9663 118.4143 121.0853 120.4986 129.447 109.3707 121.128 119.0819 121.5203 119.3966 123.9925 119.8009 116.1747 121.1527 119.7823 119.065 110.8859 110.5326 110.7355 109.0641 108.7752 106.7337 119.7027 120.9239 119.3657 120.6597 118.1796 121.1607 121.0422 119.5448 119.412 119.413 120.5519 120.0342 111.4408 108.5613 101.3321 111.3049 111.9597 111.8016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 36 36 36 37 37 37 26 26 17 17 17 18 18 21 21 12 12 21 21 12 12 12 18 18 18 1 1 1 13 13 13 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 27 27 27 3 3 8 8 28 28 9 9 12 12 9 9 11 11 1 1 10 10 6 6 10 10 12 12 19 19 12 12 17 17 11 11 35 35 6 6 22 22 6 6 20 20 5 5 15 15 18 18 19 19 18 18 41 41 20 20 42 42 22 22 43 43 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 11 11 8 8 8 9 9 9 17 17 26 26 26 12 12 12 12 18 18 18 18 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 8 13 14 10 16 7 9 27 8 10 28 15 16 45 46 47 10 15 10 15 20 22 20 22 38 39 40 38 39 40 2 9 27 2 9 27 2 9 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 10 28 3 10 28 3 10 28 11 12 11 12 11 12 1 16 1 16 6 15 6 15 17 35 17 35 17 19 17 19 4 16 4 16 5 20 5 20 4 15 4 15 19 23 19 23 24 41 24 41 18 23 18 23 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 37.0607 156.1679 -84.5224 -7.3276 173.3441 -51.2921 71.7917 -171.0809 -50.7173 72.4409 -166.874 9.1832 -168.1118 39.3989 -83.5322 158.6375 -157.4972 23.651 20.3162 -158.5356 -9.5118 170.0822 172.5982 -7.8078 -92.5767 146.3438 28.2745 85.3272 -35.7524 -153.8217 64.8419 -56.5708 178.8593 -47.1391 -168.5517 66.8784 -176.8581 61.7292 -62.8407 -83.6448 35.2255 155.6144 32.2701 151.1403 -88.4707 161.5121 -79.6177 40.7713 56.2652 178.3459 -61.7904 -62.7035 59.3772 179.2409 167.8879 -70.0314 49.8322 48.055 -75.305 159.2003 171.3745 48.0145 -77.4801 -63.4805 173.1595 47.6648 -137.9494 37.4232 -17.9082 157.4643 106.6803 -77.9471 -3.2873 175.9704 -179.008 0.2497 18.8728 -162.3105 -165.6975 13.1192 173.3581 -6.1595 -5.9802 174.5022 158.6114 -27.6951 -20.2674 153.426 -162.5964 14.4222 23.9456 -159.0358 -160.287 17.6483 13.0253 -169.0394 175.8525 -1.7074 -4.627 177.8131 -0.8882 179.119 179.509 -0.4838 -179.5704 -0.5903 0.0224 179.0025 174.7259 -5.2813 -3.3014 176.6914 0.7292 -179.2492 -179.2637 0.7578 0.2077 179.839 -178.7883 0.8429 -0.5001 179.8216 179.4777 -0.2006 0.0295 179.7095 -179.6023 0.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 282 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 17058 LenP2D= 53502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.21D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00289 0.00537 0.00626 0.00814 0.01089 0.01149 0.01226 0.01322 0.01430 0.01499 0.01565 0.01614 0.01681 0.01742 0.01798 0.01870 0.02004 0.02043 0.02056 0.02086 0.02101 0.02119 0.02133 0.02148 0.02175 0.02646 0.03363 0.03831 0.04190 0.04252 0.04508 0.05173 0.05294 0.05518 0.05637 0.05770 0.05785 0.06082 0.06374 0.07113 0.07399 0.07584 0.08012 0.09142 0.10137 0.10710 0.12475 0.13929 0.15005 0.15732 0.15876 0.15954 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16036 0.16042 0.16058 0.16067 0.16228 0.16407 0.17288 0.17731 0.20262 0.21990 0.22622 0.23457 0.23726 0.24013 0.24195 0.24375 0.24533 0.24727 0.24861 0.25120 0.26236 0.27166 0.28196 0.29320 0.30405 0.30641 0.31661 0.32066 0.32210 0.32403 0.32646 0.33253 0.33290 0.33545 0.33561 0.33585 0.33655 0.33905 0.34059 0.34089 0.34135 0.34222 0.34249 0.34539 0.34643 0.35042 0.35099 0.35118 0.35337 0.35707 0.36930 0.37704 0.38376 0.38998 0.40323 0.40825 0.41155 0.41530 0.42469 0.42696 0.43822 0.44075 0.44471 0.46164 0.46289 0.46820 0.48152 0.49040 0.49504 0.52734 0.56787 0.72543 0.84839 RFO step: Lambda=-1.46449713D-07. 1 2 0.00069474 0.00000023 0.00000021 0.00000014 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 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 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 2.85437 2.67006 2.79018 1.87963 2.77775 1.88529 2.62518 2.79121 2.42431 2.67073 2.66194 2.79360 2.91851 2.89645 2.91200 2.93170 2.08346 2.90683 2.08254 2.69162 2.72045 2.65327 2.74248 2.08262 2.08458 2.08719 2.08506 2.08914 2.08468 2.72712 2.79611 2.65489 2.06286 2.69576 2.69577 2.79998 2.68195 2.08599 2.08316 2.07995 2.65560 2.06511 2.65158 2.06893 2.68375 2.07098 2.06858 2.09075 2.07830 2.08181 2.04705 1.88856 1.84379 2.11843 2.11493 2.10220 2.06043 1.83728 1.82160 1.90616 1.96734 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2.06892 2.68373 2.07097 2.06857 2.09062 2.07826 2.08189 2.04717 1.88852 1.84373 2.11821 2.11496 2.10209 2.06052 1.83729 1.82152 1.90621 1.96738 1.97208 1.94857 1.94263 1.90095 1.82431 1.94932 1.94168 1.90028 1.88051 1.96651 1.81759 1.94013 1.88001 1.97201 2.07570 2.15850 2.03566 2.15554 1.98621 2.14130 2.10140 2.06508 2.11648 1.94163 1.91399 1.92121 1.90043 1.89090 1.89487 1.95475 1.92860 1.91163 1.89443 1.88370 1.88905 2.04777 2.08386 2.14143 2.09576 2.10073 2.08665 2.20793 1.97322 2.10203 2.08998 2.11531 2.07782 2.15472 2.09570 2.03055 2.11230 2.08994 2.08078 1.95478 1.89780 1.90066 1.91809 1.91907 1.87139 2.09755 2.10545 2.07896 2.11293 2.04034 2.12989 2.10965 2.07958 2.09382 2.07842 2.10513 2.09962 1.93006 1.91149 1.82435 1.91570 1.92463 1.95607 0.83355 2.90870 -1.28873 -0.22880 2.93008 -0.67894 1.47774 -2.77669 -0.73131 1.41523 -2.72469 0.68913 -2.45096 0.52447 -1.58889 2.59554 -2.71317 0.40616 0.54429 -2.61957 -0.19424 2.93505 2.83417 -0.31973 -1.68799 2.47209 0.43833 1.56592 -0.55719 -2.59095 0.99558 -1.13330 3.02253 -0.97926 -3.10814 1.04769 3.07443 0.94555 -1.18180 -1.16580 0.93757 3.02118 0.81867 2.92204 -1.27753 3.06048 -1.11934 0.96427 0.93317 3.04758 -1.15608 -1.10536 1.00905 3.08857 2.93852 -1.23026 0.84927 0.82739 -1.33521 2.77881 2.98009 0.81748 -1.35168 -1.15207 2.96851 0.79935 -2.28352 0.67726 -0.17066 2.79012 1.94545 -1.37696 -0.13506 2.98773 -3.10843 0.01436 0.32663 -2.79203 -2.99196 0.17256 3.01861 -0.11315 -0.10585 3.04558 2.90216 -0.38770 -0.26190 2.73143 -2.97257 0.16743 0.32256 -2.82063 -2.90437 0.16556 0.08065 -3.13261 -3.13315 0.00984 -0.00131 -3.14151 -0.03592 3.12511 3.11771 -0.00445 -3.13071 -0.04271 -0.00134 3.08666 3.11739 -0.04354 0.04488 -3.11605 0.01110 -3.13653 -3.11141 0.02415 0.00071 3.12431 -3.08810 0.03551 -0.01167 3.13756 3.13628 0.00232 0.00574 3.13972 -3.11772 0.01626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000016 0.003098 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.368266e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 21 21 21 22 22 23 23 24 24 25 26 26 26 7 11 8 36 9 37 17 26 19 12 18 21 8 13 14 9 27 10 28 11 12 16 15 29 30 31 32 33 34 17 19 17 35 20 22 20 23 38 39 40 24 41 25 42 25 43 44 45 46 47 1.5105 1.4129 1.4765 0.9947 1.4699 0.9977 1.3892 1.477 1.2829 1.4133 1.4086 1.4783 1.5444 1.5327 1.541 1.5514 1.1025 1.5382 1.102 1.4243 1.4396 1.404 1.4513 1.1021 1.1031 1.1045 1.1034 1.1055 1.1032 1.4431 1.4796 1.4049 1.0916 1.4265 1.4265 1.4817 1.4192 1.1039 1.1024 1.1007 1.4053 1.0928 1.4032 1.0948 1.4202 1.0959 1.0946 1.1064 1.0998 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 7 8 9 17 12 12 18 1 1 1 8 8 13 2 2 2 7 7 9 3 3 3 8 8 10 9 9 11 1 1 10 6 6 10 7 7 7 29 29 30 7 7 7 32 32 33 12 12 17 11 11 17 4 4 15 6 6 20 5 5 15 18 18 19 6 6 6 38 38 39 18 18 24 20 20 25 22 22 25 23 23 24 4 4 4 45 45 46 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 11 36 37 26 18 21 21 8 13 14 13 14 14 7 9 27 9 27 27 8 10 28 10 28 28 11 12 12 10 16 16 10 15 15 29 30 31 30 31 31 32 33 34 33 34 34 17 19 19 17 35 35 15 16 16 20 22 22 15 20 20 19 23 23 38 39 40 39 40 40 24 41 41 25 42 42 25 43 43 24 44 44 45 46 47 46 47 47 117.2872 108.2067 105.6412 121.3772 121.1768 120.4472 118.0538 105.2687 104.3698 109.2149 112.7201 112.9947 111.6433 111.3104 108.912 104.526 111.6866 111.257 108.8695 107.7439 112.6741 104.1397 111.1612 107.7171 112.988 118.9303 123.6673 116.636 123.5007 113.806 122.6855 120.3992 118.3207 121.2669 111.2453 109.6693 110.0747 108.8832 108.3384 108.572 112.0052 110.4959 109.5254 108.5451 107.9248 108.2364 117.329 119.4024 122.6863 120.0766 120.3654 119.5557 126.5062 113.0555 120.4383 119.7501 121.1954 119.0508 123.4581 120.0768 116.336 121.026 119.7461 119.2188 112.0019 108.7323 108.9003 109.9091 109.9487 107.2192 120.1802 120.6352 119.1147 121.0616 116.9005 122.037 120.8745 119.1486 119.9689 119.0836 120.6159 120.299 110.5826 109.5206 104.5235 109.7416 110.2749 112.0992 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 36 36 36 37 37 37 26 26 17 17 17 18 18 21 21 12 12 21 21 12 12 12 18 18 18 1 1 1 13 13 13 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 27 27 27 3 3 8 8 28 28 9 9 12 12 9 9 11 11 1 1 10 10 6 6 10 10 12 12 19 19 12 12 17 17 11 11 35 35 6 6 22 22 6 6 20 20 5 5 15 15 18 18 19 19 18 18 41 41 20 20 42 42 22 22 43 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 7 7 7 11 11 8 8 8 9 9 9 17 17 26 26 26 12 12 12 12 18 18 18 18 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 8 13 14 10 16 7 9 27 8 10 28 15 16 45 46 47 10 15 10 15 20 22 20 22 38 39 40 38 39 40 2 9 27 2 9 27 2 9 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 10 28 3 10 28 3 10 28 11 12 11 12 11 12 1 16 1 16 6 15 6 15 17 35 17 35 17 19 17 19 4 16 4 16 5 20 5 20 4 15 4 15 19 23 19 23 24 41 24 41 18 23 18 23 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 47.7836 166.68 -73.8154 -13.1337 167.8596 -38.9086 84.66 -159.1129 -41.9447 81.0427 -156.1566 39.4803 -140.4461 30.0735 -90.9873 148.7363 -155.4259 23.2703 31.219 -150.0849 -11.1382 168.1581 162.3713 -18.3324 -96.6836 141.6588 25.1391 89.7576 -31.9 -148.4197 57.0315 -64.9427 173.1759 -56.1226 -178.0968 60.0218 176.1387 54.1646 -67.7168 -66.7636 53.7489 173.138 46.9393 167.4518 -73.1591 175.3857 -64.1019 55.2872 53.5204 174.671 -66.1835 -63.2784 57.8723 177.0178 168.4215 -70.4279 48.7176 47.3899 -76.5189 159.1972 170.7343 46.8254 -77.4584 -66.0189 170.0723 45.7884 -130.8221 38.8005 -9.765 159.8576 111.4793 -78.8981 -7.7346 171.1857 -178.0795 0.8408 18.6842 -159.973 -171.4742 9.8686 172.9537 -6.4836 -6.0622 174.5005 166.3087 -22.2038 -15.007 156.4805 -170.3061 9.6154 18.5076 -161.5709 -166.3882 9.4757 4.6227 -179.5134 -179.5281 0.5405 -0.0863 -180.0177 -2.0499 179.0541 178.6387 -0.2573 -179.3762 -2.4438 -0.0751 176.8573 178.5854 -2.5128 2.5728 -178.5255 0.6377 -179.7085 -178.2784 1.3755 0.0413 179.0101 -176.9376 2.0312 -0.6681 179.7703 179.6961 0.1345 0.3274 179.8904 -178.633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.21769999999975 AuxInfo=1/0/N:13,14,21,26,25,24,23,22,16,20,18,17,11,15,10,12,19,9,8,7,6,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47OOOOO1NCCCC3C3C3CCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s9;s1s10;s6s10;s7;s7;s12;s11;s4s15s16;s6;s5s15;s18s19;s6;s18;s20;s22;s23s24;s4;s8;s9;s13;s13;s13;s14;s14;s14;s16;s2;s3;s21;s21;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.931814 0.000000 4.139219 2.657747 0.000000 4.533811 6.353769 6.387031 0.000000 6.233484 6.839077 6.096395 3.032553 0.000000 4.921385 4.978288 2.977800 4.857611 4.085319 0.000000 1.478073 2.462833 3.770767 5.924129 7.335368 5.281387 0.000000 2.451041 1.429679 2.393514 6.280267 7.031216 4.556872 1.544657 0.000000 2.908524 2.421743 1.429372 5.662714 6.043660 3.056114 2.559191 1.554287 0.000000 2.459672 3.070848 2.436739 4.170367 4.754960 2.481092 2.918388 2.535544 1.502690 0.000000 1.364468 3.213846 3.624395 3.545950 4.964552 3.722731 2.466681 2.796842 2.506076 1.415141 0.000000 3.706763 4.206348 2.965545 3.728438 3.623699 1.408314 4.334272 3.863164 2.587798 1.421109 2.418257 0.000000 2.328308 2.878484 4.922282 6.783326 8.357504 6.691802 1.520364 2.552572 3.914467 4.279240 3.599615 5.672954 0.000000 2.414848 3.810856 4.399548 6.417172 7.998763 5.532554 1.521904 2.548985 3.064202 3.464033 3.166249 4.768348 2.542402 0.000000 4.156440 5.051024 4.259636 2.507630 2.373215 2.428988 5.149646 4.922400 3.871982 2.479924 2.803761 1.438118 6.335475 5.673748 0.000000 2.289870 4.373790 4.794390 2.250689 4.267291 4.208543 3.676793 4.158875 3.812457 2.469050 1.391936 2.823851 4.573091 4.279511 2.462724 0.000000 3.588867 5.167437 5.039371 1.351568 2.934941 3.684260 4.864119 5.042814 4.333781 2.838952 2.403841 2.440640 5.871214 5.410032 1.421372 1.406390 0.000000 6.156981 6.052719 4.013555 5.230932 3.614553 1.421634 6.619513 5.832209 4.374108 3.754398 4.886616 2.470588 7.979122 6.944082 2.856708 5.120110 4.265602 0.000000 5.557823 6.086234 5.049025 3.116261 1.223573 2.865356 6.522271 6.126153 4.999724 3.765666 4.222282 2.504975 7.674759 7.091910 1.461375 3.791329 2.533076 2.516503 0.000000 6.417074 6.524930 4.915412 4.529849 2.343162 2.439295 7.141633 6.495705 5.172401 4.240087 5.079457 2.851777 8.402755 7.609855 2.497412 4.955751 3.826200 1.408191 1.480695 0.000000 5.274169 5.130665 2.760695 6.080696 5.565019 1.485060 5.250304 4.423476 2.886813 2.970592 4.316514 2.518542 6.716052 5.220943 3.780937 5.103879 4.867453 2.483142 4.343031 3.774735 0.000000 7.365635 6.963592 4.618073 6.618687 4.781498 2.477358 7.650714 6.714213 5.227445 4.912121 6.156965 3.764206 9.030555 7.885021 4.273623 6.500752 5.679052 1.417475 3.807517 2.439629 2.852188 0.000000 7.782643 7.752652 6.101433 5.484465 2.780142 3.729291 8.522352 7.821367 6.508251 5.633180 6.448223 4.256905 9.752469 9.015395 3.788464 6.230331 5.006430 2.436539 2.490409 1.408376 4.917199 2.803558 0.000000 8.557535 8.109347 5.854029 7.275944 4.986042 3.736908 8.932489 7.986990 6.535813 6.133532 7.302558 4.892718 10.277321 9.228112 5.110115 7.490376 6.504736 2.426808 4.277380 2.796974 4.239627 1.388926 2.412424 0.000000 8.751562 8.470573 6.508719 6.797783 4.167897 4.237476 9.330085 8.486996 7.099015 6.447926 7.438795 5.102986 10.613194 9.743298 4.926849 7.385767 6.233370 2.816103 3.772942 2.430267 5.110046 2.432514 1.388582 1.405327 0.000000 5.921339 7.570607 7.269924 1.452213 2.597479 5.256515 7.264256 7.501484 6.697374 5.200869 4.831644 4.420013 8.198327 7.678850 3.047999 3.633406 2.461316 5.274712 3.023812 4.325154 6.563219 6.554150 4.974366 6.970723 6.292340 0.000000 3.437947 1.991539 2.692835 7.378423 8.021684 5.223869 2.215689 1.114713 2.211175 3.497303 3.881965 4.751158 2.896150 2.858964 5.919310 5.256105 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AuxInfo=1/0/N:13,14,21,26,25,24,23,22,16,20,18,17,11,15,10,12,19,9,8,7,6,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47OOOOO1NCCCC3C3C3CCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s9;s1s10;s6s10;s7;s7;s12;s11;s4s15s16;s6;s5s15;s18s19;s6;s18;s20;s22;s23s24;s4;s8;s9;s13;s13;s13;s14;s14;s14;s16;s2;s3;s21;s21;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824579 0.000000 4.177550 2.720909 0.000000 4.680434 6.366978 6.443716 0.000000 6.409477 7.075434 6.237454 2.924786 0.000000 4.966109 5.025231 2.983464 4.955830 4.171765 0.000000 1.510466 2.494528 3.819760 6.063089 7.508034 5.246176 0.000000 2.428035 1.476498 2.440789 6.368283 7.213682 4.539211 1.544408 0.000000 2.957988 2.464082 1.469923 5.778616 6.192761 3.035343 2.561790 1.551387 0.000000 2.499346 3.123786 2.504008 4.260760 4.886763 2.475662 2.910072 2.548703 1.538229 0.000000 1.412936 3.183088 3.661962 3.640376 5.082174 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5.670059 6.227275 5.106455 3.094655 1.282891 2.889945 6.605581 6.215360 5.065814 3.826152 4.281865 2.530592 7.911696 6.990632 1.479636 3.821758 2.564806 2.531653 0.000000 6.481274 6.593093 4.895803 4.554185 2.397175 2.452248 7.158749 6.512811 5.172762 4.259078 5.103757 2.858178 8.543138 7.461510 2.515932 4.972402 3.868977 1.426533 1.481683 0.000000 5.316014 5.271994 2.943998 6.146508 5.608995 1.478307 5.203850 4.459924 2.929358 2.969270 4.326316 2.510026 6.697095 4.996902 3.769143 5.105412 4.889887 2.475552 4.328248 3.771170 0.000000 7.376446 6.944526 4.505082 6.706270 4.855950 2.470005 7.575468 6.635042 5.141375 4.885033 6.150661 3.758848 9.016159 7.674923 4.302352 6.515738 5.742086 1.426541 3.826824 2.458934 2.872295 0.000000 7.852391 7.814625 6.056727 5.507078 2.820806 3.746288 8.546304 7.835272 6.501583 5.658564 6.480515 4.272863 9.907557 8.875012 3.819762 6.258761 5.060918 2.461345 2.502515 1.419226 4.922616 2.823445 0.000000 8.589097 8.103291 5.741442 7.363474 5.059020 3.748282 8.884451 7.926990 6.467342 6.129196 7.315867 4.905926 10.304213 9.041474 5.154855 7.522777 6.582855 2.454678 4.307104 2.825895 4.269057 1.405282 2.433726 0.000000 8.810768 8.504234 6.430443 6.856708 4.223839 4.259764 9.328434 8.471453 7.067773 6.467428 7.470017 5.126050 10.719441 9.588765 4.973149 7.424561 6.307935 2.851249 3.800115 2.457233 5.134801 2.457642 1.403153 1.420180 0.000000 5.964139 7.668719 7.382449 1.477044 2.773231 5.367149 7.270818 7.552888 6.769444 5.236419 4.839822 4.473163 8.356865 7.479556 3.127076 3.620860 2.499644 5.458822 3.200767 4.551360 6.544886 6.772949 5.272994 7.253982 6.608388 0.000000 3.411279 2.052365 2.722420 7.454246 8.181884 5.173182 2.198957 1.102520 2.174559 3.487423 3.878656 4.757686 2.834566 2.906070 5.952177 5.265042 6.152217 6.411418 7.132454 7.277003 4.830822 7.074070 8.562676 8.383504 9.065628 8.607921 0.000000 3.588871 3.374782 2.041223 6.412220 6.809594 3.197580 2.923411 2.159131 1.102031 2.214652 3.251528 3.106639 4.311354 2.820618 4.499172 4.537297 5.043034 4.537248 5.611414 5.572596 2.576082 5.184617 6.890874 6.573479 7.329949 7.265903 2.386536 0.000000 2.707803 2.561566 5.017972 7.133704 8.678561 6.963226 2.188164 2.734966 4.197093 4.607718 3.958754 5.984253 1.102078 3.505966 6.641924 4.912926 6.178109 8.167161 7.953533 8.603557 7.086502 9.166648 9.912465 10.391356 10.741845 8.517138 3.039321 4.781577 0.000000 2.572131 3.907948 5.894630 6.978829 8.955161 7.294352 2.168950 3.499981 4.717388 4.859496 3.971805 6.236814 1.103111 2.818431 6.808863 4.761072 6.144306 8.593318 8.242131 9.014004 7.327080 9.674561 10.391769 10.953603 11.290677 8.260240 3.877642 5.056947 1.793972 0.000000 3.385310 3.501280 5.308673 8.064789 9.615151 7.263123 2.175166 2.922509 4.331120 5.031630 4.614539 6.470718 1.104492 2.754417 7.355030 5.742840 7.014978 8.590859 8.738664 9.248598 7.029098 9.470654 10.614235 10.796074 11.329507 9.326385 2.768124 4.502076 1.788976 1.792444 0.000000 2.712147 4.214993 4.152956 5.929630 7.264286 4.514352 2.205927 2.881250 2.719040 2.778075 2.825304 3.874121 3.504370 1.103364 4.840802 3.893562 4.777969 5.910978 6.232787 6.646213 4.133242 6.838711 8.054994 8.200645 8.749136 6.788299 3.349512 2.371057 4.363027 3.763776 3.815244 0.000000 3.453900 4.202605 4.568614 7.512051 8.825247 5.810938 2.188547 2.817003 3.329589 4.036767 4.086219 5.302580 2.886261 1.105526 6.395422 5.307612 6.339785 7.214637 7.770078 8.080623 5.210974 7.981042 9.472275 9.376304 10.060416 8.486484 2.713728 2.882427 3.853592 3.324965 2.659814 1.793185 0.000000 2.776748 4.664269 5.472946 6.616311 8.449750 6.182667 2.174365 3.517053 4.042556 4.109494 3.591555 5.344601 2.698459 1.103165 6.095542 4.479159 5.662406 7.566775 7.559811 8.172199 5.903409 8.564126 9.591168 9.911651 10.384708 7.598332 3.876049 3.888807 3.749092 2.527031 2.941212 1.784268 1.789544 0.000000 2.553493 4.850647 5.748780 2.509024 5.014361 5.319503 4.036644 4.763407 4.722312 3.463813 2.170846 3.919317 4.768937 4.578374 3.459128 1.091619 2.162955 6.198705 4.707986 5.958504 6.145234 7.594826 7.191447 8.574468 8.409766 3.826608 5.833546 5.379299 4.910617 4.541922 5.813559 4.373519 5.667395 4.545918 0.000000 2.308559 0.994656 3.272287 5.609987 6.548777 5.068016 2.522468 2.021659 2.834288 2.983057 2.670323 4.100390 2.974276 3.988764 4.698943 3.619320 4.523099 6.076109 5.823176 6.395822 5.538208 7.099842 7.622961 8.209808 8.454585 6.976327 2.859275 3.833645 2.479254 3.693337 3.759232 4.290326 4.547119 4.627197 4.035363 0.000000 4.100580 2.131319 0.997652 6.427620 6.261767 3.609269 3.857707 2.426150 1.986640 2.819663 3.708250 3.413014 4.833293 4.770102 4.492563 4.798557 5.122312 4.445086 5.253255 5.174585 3.844328 5.067239 6.280997 6.187973 6.735990 7.486370 2.781316 2.824101 4.640243 5.759452 5.221211 4.664873 4.986896 5.768825 5.657919 2.674433 0.000000 5.491122 4.899429 2.325569 6.880564 6.285565 2.150952 5.152952 4.147448 2.710441 3.264649 4.673690 3.102263 6.555286 5.079831 4.462220 5.638495 5.561509 3.017735 5.012452 4.370830 1.103859 3.142352 5.442476 4.516150 5.516604 7.415872 4.318026 2.334295 6.871061 7.318317 6.775095 4.391035 5.122429 6.091915 6.671732 5.342641 3.279591 0.000000 6.333423 6.369166 3.959855 6.718662 5.917205 2.108862 6.236214 5.540561 4.022487 3.992152 5.298201 3.326333 7.736956 5.887983 4.372810 5.945884 5.569832 2.579875 4.678052 3.896819 1.102362 2.569374 4.845473 3.859033 4.843795 6.896833 5.855955 3.569296 8.166885 8.333919 8.035859 4.956999 6.051843 6.741160 6.978473 6.633225 4.859128 1.806225 0.000000 4.760624 5.151245 3.227071 5.995411 5.974206 2.109733 4.578939 4.108312 2.696197 2.697593 3.895664 2.603721 6.086743 4.125900 3.871725 4.738644 4.736461 3.327447 4.719513 4.456432 1.100663 3.905708 5.708583 5.282031 6.061099 6.439940 4.495076 2.112039 6.618293 6.627418 6.393644 3.183940 4.356570 4.968158 5.697196 5.384035 4.132648 1.805274 1.773421 0.000000 7.490304 6.888071 4.261553 7.431585 5.832590 2.726277 7.470362 6.452247 4.966326 5.014411 6.380502 4.118982 8.899992 7.472986 4.948688 6.947685 6.352129 2.195001 4.721115 3.455794 2.552119 1.092810 3.915095 2.159509 3.439165 7.585602 6.732596 4.830973 9.102415 9.621401 9.232990 6.664819 7.631166 8.417502 8.036555 7.186905 4.947090 2.565474 2.135568 3.618725 0.000000 8.248807 8.351098 6.852999 5.331265 2.439485 4.599415 9.092501 8.474304 7.226755 6.244420 6.877842 4.876838 10.399010 9.488310 4.122406 6.448507 5.153384 3.432582 2.656943 2.149156 5.871284 3.917493 1.094829 3.443405 2.190276 4.964335 9.275330 7.700669 10.354719 10.813250 11.179739 8.691901 10.167651 10.133588 7.279689 8.047204 6.977781 6.428877 5.843413 6.577239 5.009195 0.000000 9.501225 8.852843 6.372394 8.456345 6.132188 4.629011 9.686323 8.653945 7.200516 7.022698 8.269919 5.872497 11.097837 9.800564 6.221024 8.555506 7.655814 3.442764 5.402987 3.921697 4.902566 2.162433 3.428328 1.095916 2.184691 8.327725 9.006286 7.219195 11.190866 11.795349 11.518609 8.968023 10.042895 10.707115 9.618253 9.043950 6.847330 5.011764 4.366487 5.939875 2.471029 4.357914 0.000000 9.853590 9.499724 7.451561 7.658929 4.880672 5.354402 10.399830 9.526327 8.140567 7.540343 8.509149 6.194858 11.775034 10.681019 5.949694 8.399189 7.230113 3.945885 4.676719 3.450755 6.200223 3.447216 2.175215 2.187187 1.094647 7.305961 10.112435 8.411851 11.764761 12.345510 12.394478 9.841118 11.153477 11.471596 9.353760 9.438170 7.714587 6.551144 5.849615 7.134533 4.337514 2.541445 2.519935 0.000000 5.969966 7.737721 7.172207 2.134183 3.060792 4.901544 7.142158 7.423089 6.504760 5.003884 4.785380 4.162213 8.343506 7.142136 2.992872 3.746834 2.656658 5.038106 3.147140 4.302413 5.937914 6.298516 5.098799 6.844167 6.331889 1.106376 8.427128 6.846668 8.627823 8.273129 9.240591 6.336373 8.097784 7.279796 4.100568 7.146157 7.422372 6.895977 6.179853 5.776214 7.050251 4.956964 7.887041 7.079130 0.000000 6.650850 8.034500 7.586368 2.115843 2.076861 5.468154 7.937692 8.040873 7.174808 5.680454 5.450170 4.733126 9.049119 8.244091 3.305832 4.303522 3.019493 5.286943 2.883613 4.161595 6.762034 6.522462 4.629388 6.807775 5.987489 1.099788 9.085943 7.721888 9.122775 9.040029 10.021142 7.537576 9.218404 8.461060 4.618338 7.361608 7.647255 7.597712 7.050879 6.831461 7.436806 4.144676 7.871594 6.577389 1.804329 0.000000 6.448148 8.377955 8.317090 2.052172 3.770945 6.404638 7.814930 8.264153 7.604920 6.067472 5.480361 5.448584 8.786197 7.990637 4.146999 4.162917 3.292409 6.550379 4.295334 5.647869 7.526216 7.861591 6.317292 8.331189 7.651534 1.101648 9.333008 8.093545 8.960684 8.557983 9.780526 7.358824 9.036352 7.967132 4.087762 7.623631 8.393469 8.408744 7.881785 7.330977 8.662382 5.932486 9.398436 8.303152 1.811742 1.826138 0.000000 0.3389194 0.1540178 0.1168785 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= 293 293 293 294 294 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 17026 LenP2D= 53288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.08D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 293 293 293 293 293 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1203.57965851286 -1203.23855931410 0.341099198759 -1203.57763364896 -0.339074334859 -1203.30366888926 0.273964759695 -1204.02761780128 -0.723948912018 -1204.02623060427 0.001387197010 -1204.03803301628 -0.011802412007 -1204.03863835608 -0.000605339802 -1204.03890888477 -0.000270528692 -1204.03893196288 -0.000023078109 -1204.03893493129 -0.000002968407 -1204.03914355946 -0.000208628179 -1204.03915412825 -0.000010568786 -1204.03915108654 0.000003041715 -1204.03915455288 -0.000003466342 -1204.03915467717 -0.000000124297 -1204.03915468001 -0.000000002831 -1204.03915468025 -0.000000000246 -1204.03915468031 -0.000000000064 -1204.03915468031 0.000000000005 -1204.03915468 20 1.199547454845e+03 -7.723013650166e+03 2.863594738684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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. -6.83327615e-01 -1.11571953e+00 -1.24274203e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 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 -0.016929827 0.004532498 0.006986377 0.004236904 0.005309661 0.027978153 0.018249702 -0.020559513 0.013442488 0.008008108 0.016434652 0.005015494 0.026764999 0.061569575 0.044978550 0.003414425 -0.013649770 0.000775486 -0.006067115 -0.004609466 0.000051022 -0.006908092 -0.004986959 -0.017661784 -0.012641484 -0.012263515 -0.014473743 -0.002392993 0.003851572 -0.005122178 0.012693506 0.008587302 0.000388628 0.007882911 -0.002901546 -0.004367927 -0.011255626 -0.000935415 0.007013950 -0.002633976 0.001313243 -0.009942401 0.002746379 -0.000306512 -0.003537267 0.008429267 -0.005117653 -0.001044298 -0.025353882 -0.005105799 0.002931389 -0.016991651 -0.003655526 -0.007141377 -0.014512701 -0.058157895 -0.035060868 -0.001195820 0.004718624 0.002943454 0.000669320 -0.005193961 -0.000274945 -0.007863226 -0.003640271 -0.004535536 0.001434333 0.009868172 0.004672719 0.009048598 -0.007742660 -0.000995662 0.009650806 -0.000161424 0.002194072 -0.003066277 0.018657904 0.005685585 0.004439632 0.006818041 -0.006712405 -0.006696641 0.003146079 0.008154853 0.001751024 -0.001034599 0.000792098 0.001057645 0.001109303 -0.003991208 -0.003600108 -0.004805164 -0.002512759 0.005006193 -0.001156346 -0.000820490 -0.002354484 -0.006260936 0.000497988 -0.002450857 0.002430697 0.001587851 -0.000425420 0.001142078 -0.000707349 -0.000603783 0.003214460 0.000791090 -0.004760228 0.001501775 -0.000756358 0.000623665 0.003858902 -0.003778614 0.000150370 0.004531099 0.000286236 0.004780473 0.002716651 0.001652636 -0.000506467 -0.003007958 0.000071391 -0.002007474 -0.000009340 -0.000536042 0.001232645 -0.002910245 -0.000461480 0.004994858 0.000419317 0.001293924 0.005320995 -0.002914568 -0.005117267 0.003089647 0.000820341 -0.006456223 0.005541729 0.004535094 -0.004177254 0.061569575 0.011438039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1204.06562936125 -1204.06563955227 -0.000010191019 -1204.06563897731 0.000000574955 -1204.06563972262 -0.000000745305 -1204.06563973629 -0.000000013671 -1204.06563974501 -0.000000008719 -1204.06563974658 -0.000000001576 -1204.06563974667 -0.000000000089 -1204.06563974666 0.000000000015 -1204.06563975 9 1.198306270856e+03 -7.675475239718e+03 2.840603254370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 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 -18.806481 -18.784765 -18.784084 -18.762654 -18.723730 -14.056505 -9.990574 -9.979348 -9.976620 -9.974111 -9.973320 -9.972765 -9.971628 -9.959825 -9.937276 -9.928909 -9.925113 -9.921056 -9.915100 -9.912168 -9.911881 -9.911447 -9.905074 -9.904728 -9.902035 -9.901024 -0.987753 -0.961377 -0.954064 -0.927158 -0.919016 -0.901025 -0.789698 -0.775694 -0.756527 -0.723790 -0.707036 -0.692122 -0.678474 -0.664721 -0.646152 -0.642866 -0.631017 -0.593295 -0.588232 -0.579461 -0.559105 -0.530632 -0.518316 -0.504621 -0.494292 -0.481598 -0.473804 -0.456652 -0.448259 -0.440875 -0.436479 -0.430046 -0.424365 -0.420281 -0.414567 -0.404412 -0.398637 -0.394558 -0.391855 -0.388702 -0.379272 -0.374794 -0.368364 -0.363030 -0.360682 -0.356526 -0.353691 -0.346895 -0.345274 -0.336558 -0.334479 -0.321573 -0.317585 -0.312952 -0.307283 -0.301180 -0.293634 -0.291106 -0.280756 -0.264506 -0.252564 -0.246100 -0.228197 -0.226338 -0.215529 -0.201274 -0.185961 -0.180169 -0.086209 -0.055933 -0.038723 -0.022873 0.016359 0.017631 0.038775 0.047072 0.058255 0.068377 0.075783 0.082980 0.090226 0.098670 0.101672 0.102298 0.103490 0.116179 0.118048 0.126875 0.128293 0.132269 0.133811 0.136085 0.139385 0.142020 0.151325 0.153583 0.158372 0.164752 0.165555 0.171866 0.175391 0.182403 0.185146 0.194874 0.195504 0.204064 0.208888 0.210768 0.215615 0.217801 0.221857 0.225604 0.235653 0.243060 0.245083 0.249100 0.255156 0.267400 0.272280 0.275352 0.276499 0.281344 0.289482 0.292350 0.294196 0.299133 0.308857 0.311578 0.318777 0.319398 0.328876 0.332696 0.338155 0.345204 0.346025 0.351885 0.358524 0.363016 0.366109 0.369159 0.375008 0.379862 0.382507 0.388047 0.391753 0.398411 0.408364 0.412553 0.413708 0.417256 0.420454 0.429973 0.431695 0.433142 0.448717 0.460561 0.467551 0.473599 0.483009 0.489755 0.496364 0.499112 0.502921 0.524439 0.528121 0.535046 0.542678 0.553925 0.561392 0.566031 0.584808 0.593407 0.600596 0.619138 0.622594 0.627374 0.636182 0.650268 0.659484 0.670699 0.676475 0.685560 0.696066 0.708344 0.728084 0.749019 0.755189 0.777407 0.793514 0.811897 0.820610 0.833657 0.840026 0.866841 0.870948 0.874950 0.882027 0.891737 0.902530 0.929906 0.933511 0.934208 0.941726 0.948533 0.958160 0.973213 0.975462 0.988674 0.995707 1.004779 1.015093 1.017223 1.043159 1.043849 1.055729 1.069392 1.076597 1.086536 1.094832 1.101705 1.117900 1.123109 1.135680 1.138911 1.141931 1.156080 1.163662 1.170554 1.174881 1.194353 1.197368 1.203563 1.212104 1.228608 1.244977 1.250909 1.269923 1.289649 1.316433 1.335972 1.366255 1.404956 1.456774 1.480495 1.583390 1.713410 1.717635 1.758932 1.773835 1.863391 22.272539 22.428453 22.470850 22.525355 22.535055 22.550246 22.571000 22.578404 22.598739 22.617490 22.620340 22.632431 22.644786 22.665942 22.681974 22.707532 22.731689 22.747672 22.785920 22.802839 31.553583 41.507304 41.538547 41.552110 41.586951 41.598403 29.115587 29.116604 29.118061 29.117811 29.117294 22.045713 15.960197 15.954700 15.956047 15.957551 15.955215 15.957964 15.954669 15.954219 15.956295 15.958241 15.953408 15.952329 15.955573 15.951561 15.954164 15.955356 15.954366 15.955187 15.955089 15.951610 2.364571 2.528742 2.516040 2.586770 2.516900 1.965678 1.579604 1.586945 1.649271 1.656794 1.648764 1.692155 1.646415 1.679455 1.391476 1.627124 1.650565 1.599199 1.641329 1.686863 1.628137 1.553573 1.648259 1.541923 1.522156 1.425868 1.475335 1.605188 1.407054 1.390164 1.431042 1.460005 1.473041 1.175645 1.339441 1.425556 1.362733 1.301855 1.443451 1.417305 1.337837 1.212181 1.458177 1.194678 1.181973 1.261680 1.326192 1.607566 1.311157 1.721406 1.502591 1.615587 1.556205 1.792255 1.560646 1.771892 1.633407 1.984675 2.116703 1.850996 2.226164 1.677158 2.248514 1.381988 1.737304 1.856936 2.352004 1.698068 1.819791 1.553523 1.670425 1.689075 1.873248 2.001403 2.099692 1.616358 1.600278 1.638756 1.586550 1.611818 1.613820 1.582266 1.449526 1.468639 1.344633 1.372406 1.397224 1.505272 1.713123 1.618797 1.383989 1.398674 1.232527 1.187884 1.266312 1.261304 1.499992 1.728683 1.553513 1.469422 1.620103 1.381056 1.313884 1.632539 1.804241 1.798026 1.416126 1.692046 1.648828 1.885647 1.457276 1.432773 2.151155 1.523474 1.805799 1.270848 1.499659 1.754748 1.693867 1.765887 1.769226 1.481987 1.831497 1.591306 1.616218 1.811638 1.575012 1.568968 1.639655 2.167553 1.641241 1.852203 1.997746 1.774695 1.875301 1.869341 1.645139 2.136934 1.933685 2.326194 1.586642 1.955249 1.865070 1.599486 2.131465 2.264519 2.149697 1.748410 2.224243 1.771922 2.166448 1.995016 2.138676 1.938061 2.146983 2.063789 2.447996 1.828072 1.955032 2.111934 2.007848 2.001297 2.119783 1.919855 2.239953 1.864883 2.175185 2.071152 2.288466 2.172577 2.601458 2.132469 2.212513 2.919485 3.077031 1.943820 2.047127 2.197481 2.405939 2.197325 2.630646 2.435645 2.470596 2.384373 2.618883 2.350096 2.612942 2.226945 2.343096 2.618342 2.649433 2.672315 2.855085 2.684133 2.935680 2.407102 2.849224 2.806451 2.826057 2.997390 2.775840 2.821059 2.916333 2.753404 3.000638 2.798593 2.881877 2.920941 2.915110 2.841467 2.815494 2.964409 2.786694 2.755207 2.721869 2.789693 2.732584 2.726987 2.754076 2.697700 2.660073 2.749629 2.834147 2.693253 2.677932 2.843171 2.779532 2.763282 2.808340 3.028907 2.972215 2.947263 3.040781 2.821114 3.047421 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AuxInfo=1/0/N:13,14,21,26,25,24,23,22,16,20,18,17,11,15,10,12,19,9,8,7,6,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47OOOOO1NCCCC3C3C3CCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s9;s1s10;s6s10;s7;s7;s12;s11;s4s15s16;s6;s5s15;s18s19;s6;s18;s20;s22;s23s24;s4;s8;s9;s13;s13;s13;s14;s14;s14;s16;s2;s3;s21;s21;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000183897 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:13,14,21,26,25,24,23,22,16,20,18,17,11,15,10,12,19,9,8,7,6,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47OOOOO1NCCCC3C3C3CCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s9;s1s10;s6s10;s7;s7;s12;s11;s4s15s16;s6;s5s15;s18s19;s6;s18;s20;s22;s23s24;s4;s8;s9;s13;s13;s13;s14;s14;s14;s16;s2;s3;s21;s21;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25879.inp" -scrdir="/scratch/" chk=000183897-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 000183897 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000079 0.033184 0.009827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.116719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2432.5000527463 302 708 302 94 94 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 47 47 47 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 0 334.21769999999975 AuxInfo=1/0/N:13,14,21,26,25,24,23,22,16,20,18,17,11,15,10,12,19,9,8,7,6,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47OOOOO1NCCCC3C3C3CCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s9;s1s10;s6s10;s7;s7;s12;s11;s4s15s16;s6;s5s15;s18s19;s6;s18;s20;s22;s23s24;s4;s8;s9;s13;s13;s13;s14;s14;s14;s16;s2;s3;s21;s21;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824579 0.000000 4.177551 2.720909 0.000000 4.680434 6.366978 6.443717 0.000000 6.409477 7.075434 6.237454 2.924787 0.000000 4.966109 5.025230 2.983463 4.955831 4.171765 0.000000 1.510467 2.494529 3.819760 6.063090 7.508035 5.246176 0.000000 2.428035 1.476498 2.440789 6.368283 7.213681 4.539210 1.544408 0.000000 2.957989 2.464082 1.469923 5.778616 6.192761 3.035343 2.561790 1.551386 0.000000 2.499346 3.123786 2.504009 4.260760 4.886763 2.475662 2.910072 2.548702 1.538229 0.000000 1.412935 3.183088 3.661962 3.640376 5.082174 3.738881 2.496946 2.803801 2.552379 1.424342 0.000000 3.767623 4.286390 3.028079 3.790301 3.712283 1.413288 4.344026 3.895163 2.625610 1.439600 2.437159 0.000000 2.404151 2.977876 4.994950 7.055671 8.712563 6.725280 1.532738 2.561840 3.936154 4.352830 3.722172 5.779243 0.000000 2.487598 3.872500 4.420463 6.476159 7.974432 5.347126 1.540963 2.572769 3.015377 3.330749 3.127267 4.622124 2.542856 0.000000 4.242875 5.136281 4.313222 2.529384 2.434790 2.459592 5.201255 4.979423 3.929054 2.519391 2.839833 1.451258 6.518710 5.562653 0.000000 2.359926 4.332894 4.815720 2.330717 4.329835 4.234245 3.736868 4.177379 3.862459 2.481945 1.404050 2.829980 4.754716 4.267113 2.471971 0.000000 3.666433 5.177336 5.080427 1.389187 2.971204 3.747412 4.925121 5.083848 4.400736 2.880194 2.433566 2.472205 6.062324 5.356897 1.443128 1.404907 0.000000 6.184236 6.073604 3.954621 5.298944 3.690416 1.408636 6.575558 5.792696 4.323566 3.736128 4.885081 2.458220 8.021038 6.748590 2.875810 5.128802 4.315951 0.000000 5.670059 6.227274 5.106455 3.094655 1.282891 2.889946 6.605581 6.215359 5.065814 3.826152 4.281865 2.530592 7.911696 6.990632 1.479635 3.821758 2.564806 2.531653 0.000000 6.481274 6.593092 4.895803 4.554185 2.397174 2.452248 7.158749 6.512810 5.172761 4.259078 5.103757 2.858177 8.543138 7.461510 2.515931 4.972401 3.868976 1.426533 1.481682 0.000000 5.316013 5.271993 2.943997 6.146508 5.608994 1.478307 5.203849 4.459923 2.929357 2.969269 4.326316 2.510025 6.697094 4.996902 3.769142 5.105412 4.889886 2.475552 4.328248 3.771170 0.000000 7.376447 6.944526 4.505082 6.706270 4.855950 2.470006 7.575468 6.635043 5.141376 4.885033 6.150661 3.758849 9.016159 7.674924 4.302351 6.515739 5.742086 1.426542 3.826824 2.458934 2.872295 0.000000 7.852392 7.814625 6.056727 5.507079 2.820806 3.746289 8.546305 7.835272 6.501583 5.658565 6.480515 4.272864 9.907557 8.875012 3.819762 6.258761 5.060919 2.461345 2.502515 1.419227 4.922616 2.823445 0.000000 8.589097 8.103290 5.741442 7.363475 5.059020 3.748282 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2.881250 2.719040 2.778075 2.825304 3.874121 3.504370 1.103363 4.840802 3.893563 4.777969 5.910978 6.232788 6.646213 4.133242 6.838712 8.054995 8.200646 8.749137 6.788299 3.349511 2.371057 4.363026 3.763775 3.815244 0.000000 3.453900 4.202605 4.568614 7.512052 8.825248 5.810937 2.188546 2.817003 3.329590 4.036767 4.086219 5.302580 2.886260 1.105526 6.395422 5.307613 6.339786 7.214637 7.770078 8.080623 5.210973 7.981043 9.472275 9.376304 10.060417 8.486484 2.713728 2.882427 3.853592 3.324965 2.659814 1.793185 0.000000 2.776748 4.664268 5.472946 6.616311 8.449750 6.182666 2.174364 3.517053 4.042555 4.109493 3.591554 5.344600 2.698458 1.103165 6.095541 4.479159 5.662406 7.566774 7.559810 8.172198 5.903408 8.564126 9.591168 9.911650 10.384708 7.598331 3.876049 3.888807 3.749091 2.527031 2.941212 1.784267 1.789544 0.000000 2.553493 4.850647 5.748780 2.509023 5.014361 5.319503 4.036644 4.763406 4.722312 3.463813 2.170845 3.919317 4.768937 4.578375 3.459128 1.091619 2.162955 6.198704 4.707986 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5.442476 4.516150 5.516604 7.415872 4.318025 2.334295 6.871061 7.318318 6.775095 4.391036 5.122430 6.091915 6.671732 5.342641 3.279591 0.000000 6.333422 6.369165 3.959855 6.718662 5.917204 2.108861 6.236214 5.540561 4.022487 3.992152 5.298201 3.326333 7.736956 5.887983 4.372810 5.945884 5.569831 2.579874 4.678051 3.896819 1.102362 2.569374 4.845473 3.859032 4.843795 6.896832 5.855955 3.569297 8.166885 8.333919 8.035860 4.957000 6.051844 6.741159 6.978472 6.633225 4.859127 1.806226 0.000000 4.760624 5.151245 3.227071 5.995411 5.974205 2.109732 4.578939 4.108312 2.696197 2.697593 3.895663 2.603720 6.086743 4.125900 3.871725 4.738644 4.736461 3.327446 4.719512 4.456432 1.100663 3.905708 5.708583 5.282031 6.061099 6.439938 4.495076 2.112040 6.618293 6.627417 6.393645 3.183940 4.356571 4.968158 5.697196 5.384035 4.132647 1.805274 1.773420 0.000000 7.490304 6.888071 4.261553 7.431585 5.832590 2.726276 7.470362 6.452247 4.966326 5.014411 6.380502 4.118982 8.899992 7.472986 4.948687 6.947686 6.352129 2.195002 4.721115 3.455794 2.552119 1.092811 3.915095 2.159509 3.439165 7.585601 6.732596 4.830973 9.102415 9.621401 9.232990 6.664820 7.631166 8.417502 8.036554 7.186906 4.947090 2.565474 2.135567 3.618725 0.000000 8.248807 8.351098 6.852999 5.331266 2.439485 4.599416 9.092502 8.474304 7.226755 6.244420 6.877842 4.876839 10.399011 9.488311 4.122406 6.448507 5.153384 3.432582 2.656944 2.149157 5.871285 3.917493 1.094829 3.443405 2.190275 4.964335 9.275330 7.700669 10.354719 10.813251 11.179739 8.691902 10.167652 10.133588 7.279689 8.047205 6.977781 6.428877 5.843413 6.577239 5.009196 0.000000 9.501225 8.852843 6.372394 8.456346 6.132188 4.629011 9.686323 8.653945 7.200516 7.022699 8.269920 5.872498 11.097837 9.800564 6.221024 8.555506 7.655814 3.442764 5.402987 3.921697 4.902567 2.162433 3.428327 1.095916 2.184691 8.327725 9.006286 7.219196 11.190866 11.795350 11.518609 8.968024 10.042896 10.707115 9.618253 9.043950 6.847330 5.011764 4.366487 5.939875 2.471029 4.357914 0.000000 9.853590 9.499724 7.451561 7.658929 4.880672 5.354402 10.399830 9.526326 8.140567 7.540343 8.509149 6.194858 11.775034 10.681019 5.949693 8.399189 7.230113 3.945885 4.676719 3.450755 6.200224 3.447216 2.175214 2.187187 1.094647 7.305961 10.112435 8.411851 11.764762 12.345510 12.394479 9.841118 11.153477 11.471595 9.353760 9.438170 7.714587 6.551144 5.849614 7.134532 4.337514 2.541445 2.519935 0.000000 5.969966 7.737721 7.172208 2.134183 3.060793 4.901545 7.142159 7.423088 6.504760 5.003885 4.785381 4.162213 8.343506 7.142136 2.992873 3.746834 2.656658 5.038107 3.147140 4.302413 5.937914 6.298517 5.098800 6.844168 6.331890 1.106376 8.427128 6.846668 8.627824 8.273129 9.240592 6.336373 8.097785 7.279796 4.100568 7.146157 7.422372 6.895978 6.179853 5.776213 7.050251 4.956965 7.887041 7.079130 0.000000 6.650850 8.034500 7.586368 2.115843 2.076861 5.468154 7.937692 8.040872 7.174808 5.680454 5.450170 4.733125 9.049119 8.244091 3.305832 4.303521 3.019492 5.286942 2.883613 4.161594 6.762033 6.522462 4.629389 6.807775 5.987489 1.099788 9.085943 7.721887 9.122775 9.040029 10.021143 7.537576 9.218404 8.461060 4.618338 7.361608 7.647255 7.597712 7.050878 6.831460 7.436806 4.144676 7.871593 6.577389 1.804329 0.000000 6.448148 8.377956 8.317091 2.052172 3.770946 6.404639 7.814931 8.264152 7.604921 6.067473 5.480361 5.448584 8.786197 7.990638 4.147000 4.162917 3.292409 6.550379 4.295335 5.647869 7.526216 7.861592 6.317293 8.331190 7.651534 1.101648 9.333008 8.093546 8.960685 8.557983 9.780527 7.358824 9.036353 7.967132 4.087762 7.623631 8.393469 8.408745 7.881785 7.330976 8.662382 5.932486 9.398437 8.303152 1.811742 1.826139 0.000000 C20H21NO5 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 0 334.21769999999975 AuxInfo=1/0/N:13,14,21,26,25,24,23,22,16,20,18,17,11,15,10,12,19,9,8,7,6,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47OOOOO1NCCCC3C3C3CCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s9;s1s10;s6s10;s7;s7;s12;s11;s4s15s16;s6;s5s15;s18s19;s6;s18;s20;s22;s23s24;s4;s8;s9;s13;s13;s13;s14;s14;s14;s16;s2;s3;s21;s21;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3389194 0.1540178 0.1168785 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= 19701 NPrTT= 101185 LenC2= 17026 LenP2D= 53288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.08D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 293 293 293 293 293 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1203.62100420623 -1202.99184604746 0.629158158765 -1203.40824510714 -0.416399059683 -1203.68846480954 -0.280219702394 -1204.04849595187 -0.360031142335 -1204.05308155048 -0.004585598602 -1204.06454594549 -0.011464395016 -1204.06518713403 -0.000641188536 -1204.06542701831 -0.000239884281 -1204.06544679654 -0.000019778234 -1204.06544915091 -0.000002354371 -1204.06555513543 -0.000105984521 -1204.06556373312 -0.000008597682 -1204.06555771529 0.000006017827 -1204.06556427157 -0.000006556285 -1204.06556452894 -0.000000257367 -1204.06556453184 -0.000000002898 -1204.06556453256 -0.000000000725 -1204.06556453255 0.000000000015 -1204.06556453258 -0.000000000031 -1204.06556453 20 1.198306749667e+03 -7.675476393727e+03 2.840604026781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523320 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= 760000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 8.56D+02 1.81D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.24D+02 1.69D+00. 141 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.16D+00 5.60D-02. 141 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 4.30D-04 1.21D-03. 104 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 6.60D-08 1.86D-05. 11 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 9.14D-12 3.03D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 5.69D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 681 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.871 15.659 277.089 17.165 -12.627 145.675 645.886 10.288 604.467 53.861 -66.870 259.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9454.900S 2017-10-14T20:30:56.000+02:00 -18.80648 -18.78477 -18.78408 -18.76265 -18.72372 -14.05649 -9.99056 -9.97934 -9.97661 -9.97411 -9.97331 -9.97277 -9.97161 -9.95981 -9.93727 -9.92891 -9.92511 -9.92105 -9.91509 -9.91215 -9.91187 -9.91145 -9.90506 -9.90472 -9.90203 -9.90102 -0.98775 -0.96138 -0.95406 -0.92715 -0.91901 -0.90102 -0.78970 -0.77569 -0.75652 -0.72378 -0.70703 -0.69211 -0.67847 -0.66472 -0.64615 -0.64286 -0.63102 -0.59329 -0.58823 -0.57946 -0.55910 -0.53063 -0.51831 -0.50461 -0.49429 -0.48159 -0.47380 -0.45665 -0.44826 -0.44087 -0.43648 -0.43005 -0.42436 -0.42028 -0.41456 -0.40441 -0.39863 -0.39456 -0.39185 -0.38870 -0.37927 -0.37479 -0.36836 -0.36303 -0.36068 -0.35652 -0.35369 -0.34689 -0.34527 -0.33655 -0.33448 -0.32157 -0.31758 -0.31295 -0.30728 -0.30118 -0.29363 -0.29110 -0.28075 -0.26450 -0.25256 -0.24610 -0.22819 -0.22633 -0.21553 -0.20127 -0.18595 -0.18016 -0.08620 -0.05593 -0.03872 -0.02287 0.01636 0.01763 0.03878 0.04708 0.05826 0.06838 0.07579 0.08298 0.09023 0.09867 0.10168 0.10231 0.10349 0.11619 0.11805 0.12688 0.12829 0.13228 0.13382 0.13609 0.13940 0.14203 0.15133 0.15360 0.15837 0.16476 0.16556 0.17186 0.17539 0.18242 0.18516 0.19488 0.19550 0.20407 0.20890 0.21079 0.21562 0.21782 0.22189 0.22563 0.23567 0.24307 0.24511 0.24912 0.25519 0.26744 0.27231 0.27536 0.27652 0.28136 0.28949 0.29240 0.29421 0.29917 0.30890 0.31161 0.31880 0.31942 0.32890 0.33271 0.33817 0.34522 0.34605 0.35191 0.35855 0.36303 0.36613 0.36915 0.37504 0.37986 0.38252 0.38806 0.39177 0.39844 0.40837 0.41259 0.41373 0.41729 0.42049 0.42998 0.43170 0.43315 0.44873 0.46058 0.46756 0.47361 0.48302 0.48977 0.49638 0.49911 0.50293 0.52446 0.52813 0.53503 0.54269 0.55392 0.56143 0.56603 0.58481 0.59342 0.60061 0.61915 0.62261 0.62738 0.63617 0.65029 0.65949 0.67071 0.67650 0.68558 0.69608 0.70836 0.72808 0.74904 0.75520 0.77741 0.79353 0.81190 0.82062 0.83368 0.84003 0.86684 0.87096 0.87496 0.88204 0.89175 0.90254 0.92991 0.93353 0.93422 0.94174 0.94854 0.95816 0.97321 0.97547 0.98869 0.99577 1.00479 1.01510 1.01725 1.04317 1.04386 1.05576 1.06942 1.07664 1.08655 1.09488 1.10171 1.11790 1.12313 1.13571 1.13893 1.14194 1.15607 1.16367 1.17056 1.17489 1.19437 1.19738 1.20355 1.21213 1.22862 1.24502 1.25093 1.26994 1.28965 1.31644 1.33599 1.36626 1.40496 1.45679 1.48051 1.58340 1.71341 1.71762 1.75892 1.77385 1.86339 22.27255 22.42846 22.47086 22.52536 22.53506 22.55025 22.57101 22.57841 22.59874 22.61750 22.62035 22.63244 22.64480 22.66595 22.68199 22.70754 22.73169 22.74769 22.78593 22.80285 31.55360 41.50731 41.53855 41.55211 41.58696 41.59841 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 O 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 -0.286708 -0.452442 -0.443475 -0.259442 -0.279801 -0.227802 0.304344 -0.265892 -0.129531 0.114317 0.163032 0.176964 -0.722772 -0.743682 0.015823 -0.623055 0.219951 0.216743 0.082883 0.170864 -0.683249 -0.354322 -0.362836 -0.239832 -0.263559 -0.521134 0.260311 0.232759 0.244108 0.237267 0.211237 0.243845 0.220129 0.242101 0.285360 0.370003 0.364926 0.287577 0.245400 0.231100 0.251900 0.281054 0.227819 0.232922 0.207280 0.292595 0.224919 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O 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 -0.286708 -0.082439 -0.078549 -0.259442 -0.279801 -0.227802 0.304344 -0.005581 0.103228 0.114317 0.163032 0.176964 -0.030160 -0.037608 0.015823 -0.337695 0.219951 0.216743 0.082883 0.170864 0.080828 -0.102422 -0.081782 -0.012013 -0.030637 0.203661 0.00000 1.21721387e+00 -1.26556832e+00 1.72363646e+00 3.60870672e+02 1.56592770e+01 2.77089004e+02 1.71645095e+01 -1.26274608e+01 1.45675130e+02 -9.5165 -7.4244 -3.2625 -0.0009 -0.0009 -0.0007 38.2234 43.6345 55.3263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1622 43.6319 55.2991 81.5401 105.2132 115.5252 123.9717 147.5547 150.5610 178.4660 185.4053 195.5364 205.6003 220.9729 230.5699 238.7174 261.6439 272.4144 288.1053 293.8403 304.6354 313.6824 339.7140 341.1892 345.0638 368.6468 394.5164 405.9770 406.9156 426.7289 440.9507 455.5137 471.4909 482.0465 503.4872 522.4200 535.9672 551.2441 566.8802 594.3643 608.0500 625.2956 638.1391 646.2247 680.0522 686.7856 732.0261 762.3270 768.2390 781.3072 802.3739 810.8534 821.8902 858.2556 859.6959 871.9567 894.0846 909.8740 935.7711 941.6099 967.5690 968.6089 974.1990 988.6211 998.5058 1001.0575 1038.5370 1061.0707 1080.5723 1103.9400 1107.1614 1114.2603 1125.6084 1132.0574 1145.4149 1166.4153 1172.0912 1180.5738 1196.8426 1207.6656 1219.9287 1236.3572 1246.8307 1259.9125 1279.5652 1288.1277 1299.8231 1322.1731 1344.8187 1354.7185 1360.6380 1372.8199 1381.7339 1389.6435 1400.1213 1402.1786 1413.0768 1430.7038 1438.7386 1449.3458 1455.0447 1464.0529 1465.9187 1475.2027 1479.2643 1481.6397 1489.5432 1493.7194 1511.8605 1526.6459 1545.1989 1583.0626 1602.4268 1619.0114 2981.6694 2990.6411 2992.0183 3000.7323 3045.5740 3070.5784 3086.7898 3087.8606 3093.7399 3097.3001 3099.0610 3106.9765 3113.0381 3127.1306 3132.5225 3149.3507 3164.9857 3174.6540 3189.7236 3461.0510 3513.8231 5.0699 4.9666 4.0559 4.4196 1.6848 2.5068 3.4949 4.0364 4.3918 3.8279 1.0996 2.6381 4.1594 3.1495 4.3026 1.5127 3.3893 4.5380 4.9589 2.0775 3.6132 3.4619 3.5553 3.6177 3.5987 3.5399 4.8069 3.3583 3.0278 1.1644 3.6356 5.0957 4.6723 6.6135 4.6037 4.6988 3.5801 4.2090 1.2069 4.9033 4.9184 5.8809 4.8494 5.3818 5.4119 6.0117 4.4804 2.9671 1.9036 5.9916 3.9966 4.8379 6.5787 1.6683 2.7038 1.5152 4.7306 3.7568 2.3229 1.9173 1.5469 2.9398 2.4290 4.0856 1.3310 1.5551 2.0774 3.5605 3.2151 1.6267 2.3783 1.3553 1.7331 1.7948 1.4545 1.5583 1.4683 1.4883 3.3951 1.4003 2.0484 1.9090 1.7520 1.9462 2.1590 3.0973 3.9675 1.8383 2.3988 3.8075 1.4130 2.3227 1.2922 1.3552 1.2403 6.9092 1.9264 1.3100 1.4807 1.3216 1.0591 2.7414 1.0513 1.0769 1.2970 1.9426 1.0587 1.1200 1.1255 6.5477 9.0472 7.4688 8.2266 6.7085 1.0317 1.0361 1.0339 1.0363 1.0828 1.0873 1.0988 1.1023 1.1001 1.1001 1.0989 1.1005 1.1003 1.1050 1.0862 1.0897 1.0951 1.0980 1.0923 1.0646 1.0652 0.0044 0.0056 0.0073 0.0173 0.0110 0.0197 0.0316 0.0518 0.0587 0.0718 0.0223 0.0594 0.1036 0.0906 0.1348 0.0508 0.1367 0.1984 0.2425 0.1057 0.1976 0.2007 0.2417 0.2481 0.2525 0.2834 0.4408 0.3261 0.2954 0.1249 0.4165 0.6230 0.6120 0.9054 0.6876 0.7556 0.6059 0.7536 0.2285 1.0206 1.0714 1.3548 1.1635 1.3242 1.4746 1.6707 1.4145 1.0159 0.6619 2.1549 1.5160 1.8741 2.6183 0.7240 1.1774 0.6788 2.2280 1.8325 1.1985 1.0016 0.8533 1.6250 1.3582 2.3527 0.7819 0.9182 1.3202 2.3619 2.2118 1.1680 1.7176 0.9914 1.2938 1.3552 1.1244 1.2491 1.1885 1.2222 2.8653 1.2033 1.7961 1.7193 1.6047 1.8202 2.0827 3.0280 3.9494 1.8934 2.5560 4.1171 1.5413 2.5791 1.4535 1.5419 1.4325 8.0036 2.2664 1.5799 1.8059 1.6357 1.3211 3.4620 1.3310 1.3808 1.6721 2.5126 1.3840 1.4723 1.5157 8.9912 12.7273 11.0281 12.4459 10.3603 5.4042 5.4596 5.4534 5.4977 5.9177 6.0398 6.1685 6.1922 6.2035 6.2179 6.2180 6.2589 6.2824 6.3668 6.2799 6.3681 6.4635 6.5199 6.5477 7.5134 7.7488 1.2358 0.9920 0.9355 1.0190 2.6439 0.8261 0.8361 1.4413 6.4397 1.6256 0.0992 6.9520 2.0651 0.6536 4.5115 1.3412 1.0569 4.5679 3.3335 6.7225 2.2319 7.4867 15.5673 2.2235 4.4894 1.0213 0.8069 2.6550 1.1212 41.7006 1.6706 7.5312 10.1606 8.7392 13.7492 7.1254 6.2514 6.7939 230.5983 6.6907 5.7215 5.0377 17.6736 23.0182 5.0773 8.4787 4.0163 13.5595 87.3796 2.1993 4.0884 20.9103 0.2722 20.6856 44.6494 1.0996 9.6762 17.3595 22.9913 9.3786 13.1755 34.9286 20.6430 71.3074 0.6241 7.8637 35.2935 186.7108 35.0265 39.7921 149.5773 43.9263 28.8549 71.0868 2.2169 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