Gaussian 09 GINC-KIMIK2077 CBGUSER 000185015 EM64L-G09RevD.01 9-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 228.2032999999999 0 1 AuxInfo=1/0/N:19,7,17,5,18,3,16,1,14,2,15,4,13,6,12,8,11,9,10/CRV:5.3,7.3,11.3,13.3,16.3,17.3,18.3,19.3/rA:51CCCCCCCC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;;s13s14;s14;;s16s17;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-547.inp" -scrdir="/scratch/" chk=000185015.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185015 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 14 15 16 16 17 17 17 17 18 19 19 19 2 3 20 21 4 22 23 5 24 25 6 26 27 7 28 29 8 30 31 32 33 34 9 35 10 36 11 37 12 38 13 39 40 15 43 15 16 41 42 44 18 45 18 19 46 47 48 49 50 51 1.5343 1.5349 1.108 1.1058 1.5351 1.1089 1.1073 1.5352 1.1063 1.1079 1.5378 1.1074 1.1079 1.5268 1.1078 1.1073 1.4991 1.1106 1.1092 1.095 1.1045 1.0954 1.3405 1.0899 1.4638 1.0922 1.3403 1.0913 1.5014 1.0906 1.5034 1.1098 1.1124 1.3358 1.0892 1.5025 1.5036 1.1103 1.112 1.0904 1.3361 1.0889 1.501 1.5279 1.1106 1.1093 1.0905 1.0949 1.0969 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 20 1 1 1 4 4 22 1 1 1 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 32 32 33 6 6 9 8 8 10 9 9 11 10 10 12 11 11 11 13 13 39 12 12 15 15 15 15 16 16 41 13 13 14 14 14 18 18 18 18 19 19 46 16 16 17 17 17 17 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 3 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 32 33 34 33 34 34 9 35 35 10 36 36 11 37 37 12 38 38 13 39 40 39 40 40 15 43 43 16 41 42 41 42 42 14 44 44 18 45 45 19 46 47 46 47 47 17 48 48 49 50 51 50 51 51 111.2301 109.4666 110.1307 109.7596 110.1249 105.9921 113.0543 109.4022 109.7327 109.4663 109.0647 105.8678 111.5988 110.0076 109.8026 109.9068 109.5814 105.7777 113.7298 109.7667 108.8315 108.951 109.4202 105.8425 111.7022 109.7426 109.9274 109.6759 109.7737 105.851 112.166 109.3965 109.4076 109.1125 111.1241 105.4007 111.3154 111.4363 111.6381 107.4158 107.5522 107.2553 122.9812 114.9621 122.0516 123.0073 121.1101 115.8665 122.296 116.2002 121.4902 123.4989 121.8331 114.6583 109.664 111.3808 109.4709 111.206 109.8829 105.1395 123.1363 114.6774 122.1718 110.4995 111.214 109.1667 110.6746 110.04 105.1051 123.1725 122.0652 114.7599 123.0594 114.8128 122.1209 111.353 109.1219 111.2195 109.9898 109.5049 105.4855 123.4106 121.8332 114.755 111.2845 111.2492 111.9175 107.6731 107.4609 107.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 20 20 20 21 21 21 2 2 2 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 30 30 31 31 6 6 35 35 8 8 36 36 9 9 37 37 10 10 10 38 38 38 11 11 39 39 40 40 12 12 43 43 16 16 41 41 42 42 15 15 41 41 42 42 14 14 45 45 19 19 46 46 47 47 18 18 18 46 46 46 47 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 32 33 34 32 33 34 32 33 34 9 35 9 35 9 35 10 36 10 36 11 37 11 37 12 38 12 38 13 39 40 13 39 40 15 43 15 43 15 43 14 44 14 44 13 44 13 44 13 44 18 45 18 45 18 45 17 48 17 48 16 48 16 48 16 48 49 50 51 49 50 51 49 50 51 179.6363 -58.0958 57.6448 -58.8979 63.37 179.1107 57.2562 179.5241 -64.7353 174.986 -62.7459 53.273 53.6913 175.9594 -68.0217 -62.6305 59.6376 175.6565 64.1568 -58.1828 -173.5902 -58.0752 179.5851 64.1778 -173.4779 64.1824 -51.2249 -179.8061 -57.9456 58.0809 57.8679 179.7284 -64.2451 -57.9653 63.8952 179.9217 54.8524 176.0686 -68.9356 177.6408 -61.143 53.8528 -67.0751 54.1412 169.1369 176.6899 56.7984 -63.1082 54.791 -65.1005 174.9929 -61.1088 178.9997 59.0931 -126.9412 52.2506 111.6795 -69.1288 -4.1178 175.074 177.6884 -0.7882 -1.4471 -179.9237 -172.9908 5.6876 5.5597 -175.7619 177.5039 -1.3031 -1.1054 -179.9124 -126.7063 -3.1732 112.6695 52.1785 175.7115 -68.4457 106.3114 -72.3303 -17.3242 164.0341 -133.3145 48.0438 -178.7643 0.6473 -0.2224 179.1891 135.1216 -44.3293 11.7924 -167.6585 -103.7294 76.8198 -91.6919 87.3701 31.9494 -148.9886 147.6789 -33.259 179.9494 0.3649 0.9546 -178.6299 -122.924 56.6872 115.4731 -64.9157 -0.4876 179.1236 175.4611 55.3905 -64.2837 -63.442 176.4875 56.8132 52.042 -68.0285 172.2973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 306 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 13823 LenP2D= 41700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.77D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00253 0.00291 0.00307 0.00317 0.00358 0.00370 0.00409 0.00423 0.00707 0.00759 0.00779 0.00971 0.01589 0.01632 0.01639 0.01648 0.01711 0.01762 0.01862 0.02084 0.02741 0.02876 0.02930 0.03273 0.03393 0.03464 0.03491 0.03627 0.03826 0.04180 0.04338 0.04705 0.04766 0.04810 0.04818 0.04915 0.04986 0.05402 0.05428 0.05482 0.05496 0.05546 0.05574 0.05644 0.06303 0.06482 0.07858 0.08351 0.08416 0.08550 0.08653 0.08713 0.09321 0.09460 0.09820 0.09911 0.12220 0.12284 0.12323 0.12437 0.12540 0.12819 0.13026 0.13201 0.13767 0.14558 0.15945 0.15985 0.15995 0.15996 0.15998 0.15998 0.15999 0.16001 0.16005 0.16015 0.16024 0.16036 0.16107 0.21558 0.21651 0.21872 0.21902 0.21935 0.21951 0.21960 0.21990 0.22001 0.22024 0.22065 0.22135 0.22435 0.23238 0.23447 0.26165 0.28570 0.28972 0.29128 0.29263 0.29655 0.29760 0.30709 0.31870 0.32047 0.32140 0.32281 0.32345 0.32371 0.32522 0.32535 0.32557 0.32564 0.32631 0.32679 0.32708 0.32782 0.32830 0.32832 0.32859 0.32879 0.32901 0.32988 0.33052 0.33062 0.33155 0.33269 0.33341 0.33837 0.33971 0.34082 0.34218 0.34257 0.34585 0.34633 0.34682 0.34763 0.34783 0.34830 0.34911 0.34962 0.37412 0.54569 0.57109 0.57772 0.58497 0.64306 RFO step: Lambda=-1.86344254D-08. 1 2 0.00074833 0.00000033 0.00000011 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 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 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 2.92203 2.92102 2.09562 2.09907 2.92451 2.09540 2.09727 2.92132 2.09858 2.09870 2.94546 2.09643 2.09684 2.91832 2.09637 2.09647 2.85632 2.09921 2.09154 2.08962 2.09093 2.09120 2.58387 2.08425 2.76415 2.08173 2.58247 2.08125 2.86931 2.08196 2.87923 2.09056 2.10030 2.56487 2.08178 2.87553 2.87680 2.09066 2.10043 2.08221 2.56652 2.08238 2.86405 2.93134 2.09760 2.09198 2.08382 2.08954 2.08842 2.09087 1.96670 1.91698 1.90956 1.89959 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-0.00041 0.00019 0.00010 -0.00003 -0.00011 -0.00026 -0.00018 -0.00026 -0.00018 -0.00026 -0.00017 0.00023 0.00022 0.00025 0.00026 0.00024 0.00027 0.00024 0.00022 0.00025 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 0.00009 -0.00002 0.00001 0.00002 -0.00002 0.00004 0.00005 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00000 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00008 0.00001 -0.00003 0.00000 0.00006 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00009 -0.00011 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00007 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00006 0.00009 0.00004 -0.00010 0.00003 -0.00008 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00008 -0.00008 0.00000 -0.00003 0.00009 0.00000 -0.00002 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00003 0.00002 -0.00003 -0.00035 -0.00033 -0.00034 -0.00042 -0.00040 -0.00041 -0.00038 -0.00037 -0.00038 -0.00026 -0.00023 -0.00024 -0.00017 -0.00014 -0.00015 -0.00022 -0.00019 -0.00020 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00020 0.00019 0.00019 0.00018 0.00016 0.00016 0.00018 0.00017 0.00017 -0.00023 -0.00027 -0.00033 -0.00020 -0.00023 -0.00029 -0.00021 -0.00025 -0.00030 0.00022 0.00022 0.00022 0.00023 0.00023 0.00023 0.00024 0.00024 0.00024 0.00034 0.00040 0.00042 0.00049 0.00043 0.00049 0.00006 0.00003 -0.00001 -0.00003 -0.00025 -0.00021 -0.00022 -0.00018 0.00013 0.00000 0.00010 -0.00004 0.00057 0.00068 0.00068 0.00070 0.00082 0.00081 -0.00073 -0.00075 -0.00085 -0.00087 -0.00086 -0.00087 -0.00012 -0.00001 -0.00010 0.00000 0.00040 0.00030 0.00037 0.00027 0.00038 0.00028 -0.00009 -0.00007 -0.00006 -0.00004 -0.00003 -0.00002 0.00002 -0.00009 0.00000 -0.00010 -0.00043 -0.00033 -0.00046 -0.00035 -0.00044 -0.00034 0.00057 0.00052 0.00059 0.00065 0.00060 0.00068 0.00058 0.00053 0.00061 2.92207 2.92100 2.09561 2.09908 2.92450 2.09540 2.09727 2.92131 2.09859 2.09870 2.94550 2.09644 2.09685 2.91833 2.09638 2.09647 2.85631 2.09923 2.09153 2.08963 2.09094 2.09121 2.58389 2.08426 2.76420 2.08173 2.58249 2.08126 2.86936 2.08196 2.87933 2.09054 2.10032 2.56489 2.08176 2.87558 2.87685 2.09065 2.10045 2.08221 2.56655 2.08240 2.86405 2.93141 2.09761 2.09199 2.08383 2.08954 2.08843 2.09088 1.96675 1.91690 1.90956 1.89956 1.90940 1.85850 1.99925 1.90087 1.89740 1.90468 1.89758 1.85897 1.98069 1.90773 1.90570 1.90627 1.90530 1.85387 1.99820 1.91178 1.90193 1.89531 1.89311 1.85838 1.97095 1.90442 1.90547 1.91201 1.91274 1.85461 1.96892 1.88009 1.92183 1.91351 1.91671 1.85923 1.94777 1.93523 1.93629 1.88274 1.88170 1.87737 2.18769 2.02536 2.06980 2.17388 2.07313 2.03602 2.17132 2.03673 2.07495 2.17981 2.07444 2.02814 1.94084 1.91907 1.91100 1.91927 1.90348 1.86869 2.17930 2.02582 2.07743 1.95100 1.91923 1.90335 1.91707 1.90383 1.86734 2.18033 2.07617 2.02627 2.18051 2.02612 2.07634 1.95919 1.91401 1.91453 1.89557 1.91565 1.86228 2.18752 2.07305 2.02236 1.93917 1.93300 1.93540 1.89047 1.88290 1.88085 3.09167 -1.05344 0.96544 -1.07063 1.06744 3.08632 0.96344 3.10151 -1.16280 -3.13812 -1.00573 1.01541 1.01437 -3.13642 -1.11529 -1.00979 1.12260 -3.13945 1.12176 -1.01164 -3.03831 -1.01424 3.13554 1.10887 -3.03529 1.11450 -0.91217 -3.14037 -1.00964 1.01041 1.00961 3.14034 -1.12280 -1.01048 1.12024 3.14029 1.03990 -3.12901 -1.10814 -3.10094 -0.98667 1.03419 -1.08803 1.02624 3.04711 3.13547 1.03608 -1.04892 1.00902 -1.09038 3.10781 -1.01939 -3.11878 1.07940 -2.14787 0.96563 2.04015 -1.12953 0.00302 3.11653 3.09885 -0.02292 -0.01401 -3.13577 -3.12671 -0.00655 -0.00456 3.11560 3.08181 -0.01497 -0.03792 -3.13470 -2.06350 0.06648 2.11500 1.03435 -3.11886 -1.07034 1.97798 -1.12480 -0.15188 3.02852 -2.19609 0.98431 -3.09128 0.01788 0.01045 3.11960 2.03787 -1.07212 -0.09629 3.07690 -2.13877 1.03443 -2.08670 1.03196 0.04870 -3.11582 2.09022 -1.07431 3.10806 -0.00788 -0.00999 -3.12593 -2.09183 1.02478 2.08264 -1.08394 0.04279 -3.12379 -3.11326 1.06802 -1.01930 -0.99395 -3.09586 1.10001 1.03594 -1.06596 3.12990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.003646 0.000748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.505536e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 14 15 16 16 17 17 17 17 18 19 19 19 2 3 20 21 4 22 23 5 24 25 6 26 27 7 28 29 8 30 31 32 33 34 9 35 10 36 11 37 12 38 13 39 40 15 43 15 16 41 42 44 18 45 18 19 46 47 48 49 50 51 1.5463 1.5457 1.109 1.1108 1.5476 1.1088 1.1098 1.5459 1.1105 1.1106 1.5587 1.1094 1.1096 1.5443 1.1094 1.1094 1.5115 1.1109 1.1068 1.1058 1.1065 1.1066 1.3673 1.1029 1.4627 1.1016 1.3666 1.1014 1.5184 1.1017 1.5236 1.1063 1.1114 1.3573 1.1016 1.5217 1.5223 1.1063 1.1115 1.1019 1.3581 1.1019 1.5156 1.5512 1.11 1.107 1.1027 1.1057 1.1051 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 20 1 1 1 4 4 22 1 1 1 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 32 32 33 6 6 9 8 8 10 9 9 11 10 10 12 11 11 11 13 13 39 12 12 15 15 15 15 16 16 41 13 13 14 14 14 18 18 18 18 19 19 46 16 16 17 17 17 17 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 3 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 32 33 34 33 34 34 9 35 35 10 36 36 11 37 37 12 38 38 13 39 40 39 40 40 15 43 43 16 41 42 41 42 42 14 44 44 18 45 45 19 46 47 46 47 47 17 48 48 49 50 51 50 51 51 112.6837 109.8349 109.4095 108.8387 109.4009 106.4805 114.5489 108.9122 108.7111 109.1295 108.7249 106.5123 113.4861 109.3038 109.1891 109.22 109.1657 106.22 114.4864 109.5353 108.9745 108.5946 108.4678 106.4773 112.9256 109.1157 109.1749 109.5512 109.592 106.2613 112.8058 107.7273 110.1114 109.6369 109.8184 106.5263 111.6002 110.8821 110.9405 107.872 107.8131 107.5652 125.3472 116.0457 118.5882 124.5504 118.7829 116.6576 124.4078 116.6954 118.8858 124.8923 118.8542 116.2071 111.1969 109.9525 109.498 109.9648 109.0656 107.0667 124.8669 116.0711 119.0256 111.7855 109.9626 109.0561 109.8388 109.0803 106.9906 124.9228 118.9557 116.0973 124.9294 116.0927 118.9653 112.2547 109.6596 109.6941 108.6091 109.7589 106.7037 125.3333 118.7777 115.8739 111.104 110.7538 110.8926 108.3144 107.8811 107.7666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 20 20 20 21 21 21 2 2 2 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 30 30 31 31 6 6 35 35 8 8 36 36 9 9 37 37 10 10 10 38 38 38 11 11 39 39 40 40 12 12 43 43 16 16 41 41 42 42 15 15 41 41 42 42 14 14 45 45 19 19 46 46 47 47 18 18 18 46 46 46 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 32 33 34 32 33 34 32 33 34 9 35 9 35 9 35 10 36 10 36 11 37 11 37 12 38 12 38 13 39 40 13 39 40 15 43 15 43 15 43 14 44 14 44 13 44 13 44 13 44 18 45 18 45 18 45 17 48 17 48 16 48 16 48 16 48 49 50 51 49 50 51 49 50 177.1599 -60.3386 55.3352 -61.3187 61.1827 176.8565 55.2228 177.7242 -66.602 -179.786 -57.6105 58.1925 58.1289 -179.6956 -63.8926 -57.844 64.3315 -179.8655 64.2718 -57.9623 -174.0821 -58.1118 179.6541 63.5343 -173.9109 63.8549 -52.2648 -179.9414 -57.8589 57.8813 57.8366 179.9191 -64.3406 -57.9069 64.1756 179.9158 59.5956 -179.2635 -63.4731 -177.6598 -56.5188 59.2716 -62.3277 58.8133 174.6036 179.637 59.3504 -60.1114 57.7994 -62.4872 178.051 -58.42 -178.7067 61.8316 -123.0834 55.3039 116.8678 -64.745 0.1483 178.5356 177.5476 -1.3148 -0.8023 -179.6646 -179.1331 -0.3631 -0.2488 178.5212 176.567 -0.8576 -2.1779 -179.6026 -118.2622 3.7698 121.1416 59.2237 -178.7442 -61.3725 113.372 -64.4037 -8.6529 173.5714 -125.7773 56.447 -177.1105 1.025 0.6045 178.7401 116.7385 -61.4449 -5.5386 176.278 -122.5642 59.2524 -119.5542 59.1308 2.7938 -178.5212 119.7625 -61.5524 178.0779 -0.4465 -0.5723 -179.0967 -119.8282 58.7343 119.3528 -62.0847 2.4774 -178.96 -178.4091 61.1635 -58.4355 -56.9864 -177.4138 62.9872 59.322 -61.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2032999999999 AuxInfo=1/0/N:19,7,17,5,18,3,16,1,14,2,15,4,13,6,12,8,11,9,10/CRV:5.3,7.3,11.3,13.3,16.3,17.3,18.3,19.3/rA:51CCCCCCCC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;;s13s14;s14;;s16s17;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2939482 0.1986258 0.1298642 -9.88818 -9.88809 -9.88804 -9.88748 -9.88734 -9.88661 -9.88570 -9.88266 -9.87997 -9.87597 -9.87587 -9.87554 -9.87313 -9.86939 -0.74587 -0.73794 -0.72797 -0.71548 -0.70355 -0.68559 -0.66660 -0.64482 -0.62394 -0.59699 -0.57794 -0.54706 -0.53619 -0.50996 -0.50893 -0.49740 -0.48923 -0.48622 -0.48031 -0.41958 -0.41765 -0.41058 -0.40501 -0.40256 -0.39460 -0.38960 -0.38344 -0.37230 -0.36811 -0.36059 -0.35482 -0.34981 -0.34194 -0.33478 -0.32892 -0.32185 -0.32152 -0.31296 -0.30645 -0.30264 -0.30151 -0.29759 -0.29243 -0.28392 -0.28129 -0.27885 -0.27142 -0.26697 -0.26364 -0.26172 -0.24998 -0.21331 -0.20135 -0.18019 -0.03821 -0.01065 0.00181 0.04189 0.07894 0.08790 0.09304 0.09999 0.10317 0.10666 0.10768 0.11210 0.12231 0.12538 0.12791 0.13549 0.13627 0.14165 0.14368 0.14732 0.15135 0.15482 0.15779 0.16323 0.16515 0.16715 0.17135 0.17156 0.17511 0.17744 0.18051 0.18643 0.19141 0.19607 0.19811 0.20248 0.20614 0.21133 0.21960 0.22127 0.22338 0.23033 0.23583 0.24180 0.24853 0.25106 0.25478 0.26350 0.26751 0.26951 0.27777 0.28378 0.28773 0.29161 0.29221 0.30280 0.30471 0.30764 0.31129 0.31309 0.32051 0.32440 0.33170 0.33836 0.34084 0.35047 0.35175 0.35637 0.36642 0.36674 0.36998 0.37195 0.38034 0.38705 0.39885 0.40077 0.40906 0.41283 0.42373 0.42496 0.43498 0.44506 0.44710 0.45937 0.46275 0.46876 0.47781 0.48235 0.48954 0.50109 0.50576 0.51239 0.51781 0.52984 0.53450 0.54631 0.54864 0.55551 0.56275 0.57436 0.58064 0.58995 0.61293 0.62846 0.63888 0.64404 0.66242 0.67395 0.69544 0.71598 0.72287 0.76161 0.82859 0.84070 0.84940 0.85918 0.88189 0.88625 0.89813 0.91471 0.93527 0.94625 0.94967 0.96519 0.97044 0.98967 0.99285 1.00566 1.01119 1.02862 1.04797 1.06575 1.06708 1.08210 1.09289 1.10621 1.11569 1.11892 1.12877 1.14310 1.16568 1.18194 1.19060 1.19930 1.21902 1.22285 1.23436 1.24807 1.26241 1.28411 1.31789 1.32675 1.33357 1.34122 1.35940 1.36346 1.38036 1.40201 1.41800 1.43080 1.44931 1.50139 22.36908 22.42336 22.46330 22.49786 22.51782 22.57543 22.57782 22.61908 22.62960 22.65658 22.66554 22.67667 22.68188 22.69445 22.70381 22.72804 22.74749 22.76356 22.78922 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 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 -9.89171 -9.89059 -9.88999 -9.88935 -9.88829 -9.88818 -9.88809 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-0.01162 0.00703 -0.00438 -0.00056 0.00166 0.01390 -0.01040 0.00105 -0.02596 0.01593 -0.01652 0.00638 -0.01130 0.01085 -0.00429 -0.00146 0.00098 0.00450 -0.01986 0.00643 0.02270 0.03199 0.00083 -0.05013 -0.06039 -0.04686 -0.06628 -0.00757 -0.01526 0.01059 0.00590 0.00471 -0.00883 -0.00980 0.00104 -0.01797 0.00361 -0.01513 -0.01143 -0.00457 0.00216 -0.01173 0.06989 -0.00611 -0.05281 0.04477 -0.02188 -0.06336 0.02949 -0.00925 -0.01718 -0.04654 -0.04310 0.02151 0.02018 -0.01613 0.00568 0.05482 -0.00970 -0.00344 0.01220 -0.00481 -0.00728 -0.00713 -0.01039 0.00029 -0.00961 0.00574 0.01718 -0.02570 0.03534 -0.01254 -0.01071 0.00458 -0.00371 0.00381 0.00788 -0.00216 -0.00149 -0.00277 -0.01889 0.01388 -0.00577 -0.04330 0.02269 0.02040 0.02764 -0.01113 -0.00450 0.01948 -0.01140 -0.00796 -0.00991 0.04760 0.02473 -0.07954 0.00486 -0.03073 0.17602 -0.04240 -0.10338 0.07560 0.00016 0.02524 -0.00944 0.01051 -0.01308 0.11566 0.02380 0.00785 0.04508 -0.04403 -0.02729 0.07656 0.14083 0.05760 -0.12576 -0.01051 -0.02133 0.02826 0.01554 -0.01720 -0.03564 -0.02204 0.06904 -0.09014 0.07040 -0.10984 -0.10607 0.07474 -0.08787 -0.07820 -0.04290 0.15771 -0.06875 -0.28562 0.08309 -0.18276 0.06272 0.00257 -0.09899 0.07415 -0.30366 0.02180 0.00908 -0.56584 -0.13307 -0.08430 0.19725 0.20283 -0.38089 -0.41296 0.55781 -0.04195 -0.04140 0.14941 0.07946 0.09563 0.00272 0.02003 0.17889 0.15618 -0.07002 -0.08672 -0.99988 0.16961 0.00673 0.01131 -0.00900 0.00145 0.00163 0.02671 -0.00710 -0.00887 -0.00735 0.01069 -0.00188 -0.01720 0.00526 0.00186 -0.00457 -0.00482 0.00955 -0.00576 0.00140 0.00007 0.00000 0.00029 0.00011 0.00003 0.00003 0.00001 0.00015 -0.00001 0.00057 -0.00130 0.00003 -0.00002 -0.00025 -0.00002 -0.00004 -0.00018 0.00618 -0.00228 -0.00132 0.00306 0.00133 0.00477 0.00609 -0.00040 0.01087 -0.00452 0.01604 0.00364 0.01874 0.00556 -0.02535 0.00073 -0.01216 0.00266 0.01534 -0.01140 0.00083 0.03341 0.01056 -0.02237 0.04538 0.01150 0.03710 0.03460 0.05611 -0.03586 -0.04306 -0.00466 0.05363 0.00130 0.06331 0.01556 0.02858 -0.00461 0.03725 0.00258 -0.07476 -0.00129 0.00767 0.02865 -0.07929 -0.01028 0.06152 0.04752 -0.04111 0.03216 0.05279 -0.00252 -0.00335 0.00560 -0.01100 -0.00170 0.00485 0.05109 -0.02226 -0.00159 -0.53083 0.35475 -0.40264 -0.02440 -0.05369 -0.01698 0.08323 0.05473 -0.20790 0.10200 0.19201 0.16544 0.41800 0.56641 0.10697 -0.43895 -0.11925 -0.52735 -0.35836 -0.12647 0.16444 0.42526 -0.20096 0.21482 -0.13497 0.06847 -0.19928 -0.10833 0.29008 -0.22932 -0.02421 -0.39599 0.23434 -0.21147 0.75310 -0.07955 -0.69876 0.21853 -0.65928 -0.98608 0.57526 0.20910 -0.16950 -0.18007 -0.55206 0.33872 0.64984 0.02183 0.12548 0.50944 0.04054 -0.16566 0.17121 0.29182 0.17669 -0.17807 0.22407 0.11241 0.04506 -0.05464 -0.03674 -0.33110 0.00972 -0.05414 0.02585 -0.16854 -0.19804 0.04230 0.22191 -0.05751 0.27292 -0.24924 -0.16010 0.33254 0.06844 -0.14558 0.26328 0.16823 0.23828 0.01404 0.02758 0.16254 -0.01949 -0.11016 -0.15729 0.11022 0.09234 -0.65128 -0.34034 -0.18870 0.68937 -0.10497 -0.24478 0.24638 -0.10239 0.16717 0.53764 -0.34530 -0.26705 0.15517 0.15433 0.02216 0.00221 -0.18850 -0.20204 0.25159 0.34729 0.08745 -0.36575 -0.10750 0.29088 0.04169 0.18759 0.08366 0.55553 0.17240 0.56113 0.29809 0.44537 -0.33840 -0.46920 -0.02375 0.05041 -0.18104 0.06095 -0.18753 0.02816 0.60804 -0.09604 0.18103 0.10909 -0.21401 0.18409 -0.08877 0.36102 -0.09047 0.15236 0.69333 0.38224 0.38130 -0.39518 0.26832 0.65053 0.67636 -0.84308 0.08527 0.19057 -0.00961 -0.06581 0.01732 0.30683 -0.22435 -0.22870 -0.75068 0.13787 0.24654 4.35902 -0.82660 -0.02353 -0.04608 0.03272 -0.02388 -0.02724 -0.16216 0.03156 0.08638 0.03607 -0.10310 0.05572 0.17425 -0.02606 -0.02991 0.03211 0.04749 -0.07645 0.04371 -0.00622 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.0721 -0.3617 -0.1628 0.4032 -118.4873 -123.1080 -114.7895 1.6887 -0.5376 -0.4887 0.3076 -4.3131 4.0055 1.6887 -0.5376 -0.4887 9.9507 19.6451 0.5693 13.8252 15.0948 -11.7698 17.3003 22.8729 -12.1601 6.0418 -6669.7358 -4598.2177 -699.1832 76.5363 -226.3045 105.6214 -22.1487 -160.4951 -10.3620 -1904.1551 -1195.2215 -836.8291 1.7175 -44.9689 17.3298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:19,7,17,5,18,3,16,1,14,2,15,4,13,6,12,8,11,9,10/CRV:5.3,7.3,11.3,13.3,16.3,17.3,18.3,19.3/rA:51CCCCCCCC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;;s13s14;s14;;s16s17;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2669370 0.1789302 0.1159865 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= 244 244 244 244 244 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 13521 LenP2D= 40461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.96D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 243 243 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -741.556096939140 -741.735845660968 -0.179748721828 -742.064129459259 -0.328283798291 -742.060695298482 0.003434160777 -742.067697391501 -0.007002093019 -742.068383035462 -0.000685643961 -742.068416917216 -0.000033881754 -742.068424279839 -0.000007362622 -742.068724740426 -0.000300460587 -742.068727409298 -0.000002668872 -742.068726555139 0.000000854159 -742.068727939302 -0.000001384163 -742.068727956153 -0.000000016850 -742.068727957101 -0.000000000949 -742.068727957120 -0.000000000019 -742.068727957168 -0.000000000048 -742.068727957 16 7.386291351075e+02 -4.440735586928e+03 1.599788383653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215248 IEndB= 215248 NGot= 402653184 MDV= 402519347 LenX= 402519347 LenY= 402454390 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. -2.83736367e-02 -1.42316851e-01 -6.40535971e-02 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 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 1 1 1 1 1 1 1 0.003208099 0.001602690 -0.003760432 -0.001529147 0.000373186 -0.002272168 -0.001647939 0.001720940 0.005036435 -0.007160770 -0.000502133 -0.008187704 0.000538491 -0.000508954 0.000380444 -0.008000484 0.003683839 0.005165432 0.004650595 -0.002292354 0.004551193 -0.022615091 -0.003609703 -0.001831492 0.025106034 0.006286705 0.002888451 -0.024852819 -0.004673204 -0.002909442 0.019062676 0.007634498 0.005268555 0.002743788 0.012620402 -0.002294164 -0.007337688 0.016724407 0.001881265 0.011437570 0.001201192 0.007921355 0.012296819 -0.010635218 -0.000434990 0.012646272 0.012722222 0.004472558 0.005112874 -0.006818032 -0.003135380 -0.004559870 -0.018031488 -0.005832567 -0.006177881 -0.002117681 0.000922619 0.001854705 -0.000917996 0.000096596 -0.002547344 -0.001408142 -0.000134081 0.000096051 0.000164039 0.001250422 -0.000889054 -0.001876184 -0.000155737 -0.001680083 -0.001693638 -0.000930555 0.000920179 0.001280616 0.000499057 -0.001130527 -0.000903917 0.000206851 0.000113011 0.001715037 -0.001041390 0.000455362 0.001420669 -0.000475099 -0.001569933 -0.000179069 -0.000277266 -0.002084586 -0.000825749 -0.001494564 0.002590009 0.001590951 -0.000928292 0.001556886 -0.003780706 0.006581529 -0.004933331 -0.001037022 0.003768797 -0.002817138 -0.004734161 -0.004734875 0.004905787 0.002917822 -0.006118954 -0.003250485 -0.002687157 0.004132051 0.003628486 0.001485307 -0.004651133 -0.005013269 -0.002680251 0.005162446 -0.001873885 -0.002995456 0.001531544 0.000792572 -0.000555488 0.001628270 -0.002574509 0.001879154 -0.002336454 -0.000143933 -0.001261725 -0.001594942 0.003170932 -0.005255420 0.006363762 -0.002827651 0.004463812 -0.005320261 0.000428271 -0.005071773 -0.007786675 -0.001961496 -0.001171622 0.000026524 0.000567357 0.002700675 0.001721680 -0.000886984 0.003757152 0.007190465 -0.002259856 -0.006347816 -0.003589535 -0.000884341 0.005011066 -0.002843343 0.005327269 0.001615680 -0.003576805 0.025106034 0.005909998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.086409544922 -742.086416000866 -0.000006455944 -742.086415980215 0.000000020651 -742.086416020408 -0.000000040193 -742.086416023674 -0.000000003266 -742.086416024066 -0.000000000392 -742.086416024151 -0.000000000085 -742.086416024135 0.000000000016 -742.086416024 8 7.377637721270e+02 -4.352272858143e+03 1.556011197025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215248 IEndB= 215248 NGot= 402653184 MDV= 402519347 LenX= 402519347 LenY= 402454390 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 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 -9.899230 -9.897774 -9.897247 -9.896264 -9.895695 -9.895670 -9.895167 -9.894649 -9.893443 -9.892530 -9.891471 -9.891251 -9.887798 -9.882741 -9.879829 -9.879509 -9.879443 -9.879350 -9.874556 -0.739649 -0.731797 -0.722336 -0.711170 -0.698913 -0.682488 -0.663036 -0.643484 -0.621983 -0.597680 -0.577296 -0.548914 -0.537149 -0.510411 -0.506223 -0.494386 -0.487519 -0.483304 -0.480940 -0.417202 -0.416391 -0.407808 -0.402992 -0.395386 -0.389826 -0.388276 -0.377882 -0.369963 -0.367048 -0.361351 -0.353135 -0.350749 -0.337025 -0.336200 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1.325436 1.260950 1.310190 1.315367 1.309580 1.326354 1.384609 1.301749 1.347213 1.239947 1.436355 1.448025 1.503209 1.681285 1.523707 1.356632 1.368552 1.592697 1.422898 1.511939 1.692091 1.368226 1.532846 1.772736 1.740069 1.702483 1.581023 1.456333 1.741863 2.130606 1.683376 2.020478 2.113598 2.081724 1.917563 2.346000 1.901591 1.861228 2.057175 1.600715 1.940041 2.172491 2.021875 2.193155 1.842444 2.068195 2.205171 1.687424 2.123454 1.991525 1.964696 1.987682 2.314397 2.861722 2.481475 2.163673 1.955160 2.643194 2.005668 2.095654 1.963283 2.444706 2.989074 2.843933 2.802488 3.006824 2.939527 2.917011 2.936218 2.988543 3.010958 3.011180 3.024433 3.045710 2.976497 3.056919 3.012636 2.949705 2.877693 2.883258 2.706757 2.942493 2.599475 2.655883 2.596652 2.598382 2.606872 2.617395 2.635322 2.691630 2.645360 2.582943 2.584585 2.737194 2.638750 2.752305 2.606755 2.676112 2.686376 2.662708 2.712075 2.725999 2.726393 2.688961 2.695031 2.718858 2.772506 2.737519 2.785933 2.819799 2.778899 57.404784 57.402823 57.398536 57.413206 57.404683 57.409269 57.414091 57.410619 57.405279 57.395051 57.386434 57.384124 57.384458 57.377013 57.372888 57.380662 57.394738 57.400078 57.396110 7.377637721270D+02 PT6880.900S Mon Oct 9 11:19:39 2017 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.17428 0.81421 0.72436 0.61013 0.89706 0.88532 0.88183 0.15847 0.11427 0.12156 1.17428 0.81422 0.72310 0.62219 0.90098 0.88318 0.87841 0.14809 0.08612 0.13328 1.17429 0.81420 0.72451 0.61610 0.89889 0.88697 0.87546 0.14225 0.11040 0.10641 1.17431 0.81422 0.72435 0.62516 0.89302 0.86775 0.89467 0.17201 0.09870 0.15914 1.17429 0.81427 0.72481 0.59768 0.89634 0.88484 0.87944 0.14684 0.10747 0.13659 1.17426 0.81421 0.72423 0.64640 0.88615 0.88852 0.90387 0.13030 0.15329 0.16829 1.17422 0.81426 0.72451 0.68842 0.90214 0.89465 0.92171 0.18581 0.17706 0.22304 1.17442 0.81404 0.75564 0.47795 0.90263 0.77197 0.92329 0.02525 0.22969 0.10960 1.17442 0.81403 0.76157 0.47342 0.90814 0.78364 0.92477 0.06103 0.23027 0.09297 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0.26776 0.51864 0.27067 0.51517 0.27142 0.52052 0.24390 0.51918 0.25566 0.51941 0.24850 0.52053 0.24927 0.51212 0.28102 0.50841 0.28457 0.51121 0.27839 0.50933 0.28474 0.52117 0.24517 0.51975 0.23726 0.52096 0.24443 0.51073 0.28669 0.51360 0.28050 0.51962 0.24720 0.51557 0.26657 0.51308 0.26393 0.51801 0.27492 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 51 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 H H H H H H H -0.381504 -0.363857 -0.349473 -0.423317 -0.362571 -0.489526 -0.705815 -0.184471 -0.224266 -0.239082 -0.154967 -0.552085 -0.191220 -0.542118 -0.147957 -0.217331 -0.455167 -0.135878 -0.666795 0.202044 0.196123 0.212502 0.189705 0.186969 0.199336 0.202319 0.198756 0.195789 0.195688 0.204126 0.209895 0.215962 0.210697 0.213410 0.235580 0.225165 0.232091 0.230200 0.206856 0.207017 0.210397 0.205930 0.233664 0.243000 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0.21362 0.21751 0.22234 0.22676 0.23647 0.24498 0.25100 0.25347 0.25427 0.25775 0.26285 0.27110 0.27549 0.28065 0.28617 0.28814 0.29684 0.30094 0.30471 0.30778 0.31162 0.31489 0.32016 0.32428 0.32814 0.33427 0.34146 0.34339 0.34834 0.35054 0.35984 0.36015 0.36733 0.37092 0.37780 0.38195 0.38854 0.39002 0.39847 0.40565 0.41500 0.42032 0.42482 0.43567 0.44831 0.45111 0.45447 0.46015 0.46437 0.47467 0.48173 0.49091 0.49681 0.50257 0.50863 0.51862 0.52168 0.52945 0.53769 0.54651 0.55746 0.56677 0.57279 0.59164 0.60984 0.61916 0.63631 0.64153 0.66064 0.67155 0.68943 0.70475 0.76439 0.80051 0.81925 0.83575 0.85036 0.86676 0.87341 0.89299 0.90527 0.91979 0.93755 0.94371 0.95995 0.97764 0.98374 0.98862 1.00245 1.00795 1.02043 1.03615 1.04696 1.06103 1.07258 1.08554 1.08767 1.10457 1.11107 1.11646 1.12741 1.13744 1.14338 1.15569 1.18305 1.19374 1.19655 1.20995 1.22451 1.24157 1.24553 1.26964 1.30309 1.31803 1.32616 1.33965 1.34519 1.35869 1.37525 1.39503 1.39740 1.40342 1.49221 22.36045 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.17431 0.81424 0.72447 0.61369 0.89672 0.87605 0.87977 0.16472 0.10304 0.12720 1.17430 0.81423 0.72301 0.62630 0.90299 0.87525 0.87479 0.15544 0.08205 0.12915 1.17432 0.81422 0.72474 0.61590 0.89886 0.87501 0.87521 0.15954 0.09054 0.11386 1.17434 0.81423 0.72443 0.63418 0.89223 0.86043 0.88820 0.17577 0.09620 0.15044 1.17431 0.81428 0.72453 0.60539 0.89820 0.87204 0.87826 0.15855 0.08757 0.14236 1.17428 0.81422 0.72384 0.65645 0.87905 0.88548 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-0.167527 -0.442990 -0.159017 -0.667376 0.198530 0.186054 0.209461 0.185723 0.180924 0.189876 0.198647 0.197271 0.193935 0.191745 0.202169 0.210134 0.213281 0.231553 0.208765 0.217813 0.218791 0.221550 0.217213 0.204009 0.209238 0.203622 0.206999 0.219400 0.218166 0.220724 0.202026 0.206369 0.215981 0.215691 0.224567 0.208416 0.00000 -8.30990236e-02 -1.32786597e-01 -6.94908239e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2112 -0.3375 -0.1766 0.4356 -118.9936 -122.8692 -114.7611 1.0875 1.1025 -1.9587 -0.1190 -3.9946 4.1135 1.0875 1.1025 -1.9587 -15.4157 8.9456 3.7242 16.4033 13.0923 -3.4332 16.9896 19.3559 -11.8810 -0.2618 -7580.1636 -5124.9910 -662.9582 -36.9694 -65.6391 -23.1840 2.9193 -72.6136 27.5537 -2113.0589 -1326.3428 -915.1905 -22.8564 -3.6568 -14.9413 0 -742.086416 5.876E-9 6.726E-6 -0.088457,-2.9698599,3.0583169,0.8085574,0.819667,-1.4562656 C01 [X(C19H32)] -0.083099 -0.1327866 -0.0694908 @ 0.000002906 -0.000013559 0.000007892 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0.000000024 -0.000000908 0.000000829 -0.000004149 -0.000001057 -0.000010730 -0.000002309 -0.000008117 -0.000003622 0.000002615 -0.000001178 0.000000953 -0.000005044 0.000001410 0.000004061 0.000001430 -0.000002086 0.000003236 -0.000004276 -0.000006319 -0.000009251 0.000004499 -0.000000877 0.000000353 -0.000002967 0.000002221 -0.000003023 -0.000001431 0.000000199 0.000003694 0.000008520 0.000006911 -0.000002129 0.000006032 0.000011657 -0.000002927 0.000001078 0.000017703 0.000000202 0.000004746 -0.000003070 0.000003357 0.000009086 0.000003261 -0.000005372 0.000006676 0.000000438 -0.000002408 -0.000000494 0.000001383 0.000003793 0.000010508 -0.000006591 0.000000987 -0.000001381 -0.000010782 0.000003531 0.000004191 -0.000002577 0.000000703 -0.000001092 0.000000226 0.000002218 -0.000000295 0.000000751 -0.000000544 0.000005415 -0.000001133 0.000002476 0.000005808 0.000003260 228.2032999999999 AuxInfo=1/0/N:19,7,17,5,18,3,16,1,14,2,15,4,13,6,12,8,11,9,10/CRV:5.3,7.3,11.3,13.3,16.3,17.3,18.3,19.3/rA:51CCCCCCCC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;;s13s14;s14;;s16s17;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000185015 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H32)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:19,7,17,5,18,3,16,1,14,2,15,4,13,6,12,8,11,9,10/CRV:5.3,7.3,11.3,13.3,16.3,17.3,18.3,19.3/rA:51CCCCCCCC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;;s13s14;s14;;s16s17;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2898.inp" -scrdir="/scratch/" chk=000185015-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185015 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000145 0.000030 0.046859 0.018481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.953692e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.4114757315 254 584 254 73 73 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 51 51 51 1.00e+00 60 F C19H32 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 0 228.2032999999999 AuxInfo=1/0/N:19,7,17,5,18,3,16,1,14,2,15,4,13,6,12,8,11,9,10/CRV:5.3,7.3,11.3,13.3,16.3,17.3,18.3,19.3/rA:51CCCCCCCC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;;s13s14;s14;;s16s17;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2669370 0.1789302 0.1159865 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= 15931 NPrTT= 78310 LenC2= 13521 LenP2D= 40461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.96D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 243 243 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -741.604788248246 -741.773144518704 -0.168356270458 -742.081572918380 -0.308428399677 -742.076039311611 0.005533606769 -742.085169906399 -0.009130594788 -742.085770899510 -0.000600993110 -742.085807535682 -0.000036636172 -742.085816307246 -0.000008771564 -742.086352897685 -0.000536590439 -742.086354791688 -0.000001894003 -742.086354175839 0.000000615849 -742.086355570879 -0.000001395040 -742.086355595556 -0.000000024677 -742.086355598070 -0.000000002513 -742.086355598055 0.000000000015 -742.086355598213 -0.000000000158 -742.086355598 16 7.377640172803e+02 -4.352273281636e+03 1.556011433026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215680 IEndB= 215680 NGot= 402653184 MDV= 402518915 LenX= 402518915 LenY= 402453958 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652416 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= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.56D+02 1.72D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.28D+02 2.58D+00. 153 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 3.00D-01 5.00D-02. 153 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 6.30D-05 7.51D-04. 59 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.43D-09 4.34D-06. 3 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.14D-13 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 674 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.224 2.249 219.178 -16.299 0.203 176.717 429.335 12.039 315.728 -50.944 1.696 340.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5296.200S 2017-10-11T05:19:06.000+02:00 -9.89923 -9.89775 -9.89725 -9.89627 -9.89568 -9.89567 -9.89516 -9.89465 -9.89344 -9.89253 -9.89146 -9.89124 -9.88779 -9.88274 -9.87983 -9.87951 -9.87944 -9.87935 -9.87456 -0.73965 -0.73179 -0.72233 -0.71117 -0.69891 -0.68249 -0.66304 -0.64348 -0.62198 -0.59768 -0.57730 -0.54891 -0.53715 -0.51041 -0.50622 -0.49438 -0.48752 -0.48330 -0.48094 -0.41720 -0.41639 -0.40781 -0.40299 -0.39538 -0.38982 -0.38828 -0.37788 -0.36996 -0.36705 -0.36135 -0.35313 -0.35075 -0.33702 -0.33620 -0.32755 -0.32127 -0.32031 -0.31479 -0.30667 -0.30148 -0.30031 -0.29472 -0.29202 -0.28946 -0.28497 -0.28207 -0.27377 -0.27063 -0.26553 -0.26177 -0.25611 -0.21018 -0.20395 -0.18095 -0.04733 -0.01762 0.00446 0.03925 0.07291 0.08851 0.09460 0.09656 0.10212 0.10477 0.10736 0.11418 0.11873 0.12289 0.12707 0.13136 0.13416 0.13970 0.14405 0.14909 0.15032 0.15479 0.15646 0.16043 0.16163 0.16577 0.16692 0.16937 0.17324 0.17817 0.17914 0.18218 0.18642 0.18719 0.19142 0.19576 0.19735 0.20136 0.21191 0.21362 0.21751 0.22234 0.22676 0.23647 0.24499 0.25100 0.25350 0.25427 0.25777 0.26286 0.27111 0.27550 0.28064 0.28618 0.28813 0.29684 0.30094 0.30471 0.30778 0.31162 0.31489 0.32016 0.32428 0.32816 0.33427 0.34146 0.34339 0.34834 0.35054 0.35984 0.36015 0.36732 0.37092 0.37781 0.38195 0.38856 0.39004 0.39849 0.40564 0.41500 0.42032 0.42483 0.43566 0.44830 0.45111 0.45446 0.46015 0.46438 0.47468 0.48172 0.49091 0.49683 0.50258 0.50864 0.51863 0.52169 0.52946 0.53771 0.54652 0.55747 0.56678 0.57278 0.59164 0.60984 0.61916 0.63631 0.64153 0.66064 0.67155 0.68940 0.70476 0.76438 0.80053 0.81925 0.83575 0.85036 0.86676 0.87341 0.89299 0.90528 0.91980 0.93755 0.94371 0.95996 0.97765 0.98374 0.98862 1.00246 1.00795 1.02043 1.03616 1.04697 1.06103 1.07258 1.08554 1.08767 1.10457 1.11107 1.11646 1.12741 1.13744 1.14339 1.15568 1.18305 1.19374 1.19655 1.20994 1.22452 1.24158 1.24553 1.26964 1.30310 1.31803 1.32617 1.33965 1.34520 1.35870 1.37524 1.39505 1.39740 1.40341 1.49221 22.36046 22.40615 22.45385 22.49206 22.51405 22.56394 22.57408 22.61226 22.62353 22.64655 22.65721 22.66059 22.67128 22.68511 22.69333 22.70190 22.72557 22.74865 22.77186 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 51 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 H H H H H H H -0.374214 -0.357433 -0.342211 -0.410435 -0.355449 -0.480488 -0.710060 -0.172069 -0.220899 -0.218437 -0.161976 -0.541021 -0.162981 -0.530618 -0.153514 -0.167421 -0.443027 -0.158997 -0.667391 0.198540 0.186043 0.209437 0.185707 0.180927 0.189871 0.198630 0.197247 0.193923 0.191731 0.202165 0.210138 0.213283 0.231557 0.208772 0.217834 0.218830 0.221558 0.217202 0.204026 0.209232 0.203638 0.207017 0.219394 0.218173 0.220705 0.202021 0.206369 0.215977 0.215698 0.224567 0.208428 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 C C C C C C C C C C C C C C C C C C C 0.010369 0.037711 0.028587 -0.014558 0.030204 -0.068185 -0.056448 0.045765 -0.002069 0.003121 0.055226 -0.127763 0.056413 -0.119963 0.064659 0.053284 -0.034637 0.056980 -0.018698 0.00000 8.92901053e-02 1.28779035e-01 -6.94650683e-02 2.64224411e+02 2.24933785e+00 2.19177865e+02 -1.62989231e+01 2.03079266e-01 1.76717069e+02 -8.6964 -0.0007 -0.0006 -0.0003 4.8410 11.5146 16.3171 20.7022 28.0902 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7122 18.3650 27.8433 35.9488 41.6687 43.1072 56.9864 74.4629 93.1765 102.5885 114.1737 123.2481 123.5248 134.8743 157.0014 173.1743 190.8180 206.4787 223.5142 239.7380 251.1484 270.0541 295.8748 299.1171 313.6752 344.8110 364.1499 377.2320 406.6219 440.8766 467.5493 493.4138 500.9049 514.6248 546.5183 720.0089 736.0527 766.1387 766.9222 792.1915 799.5622 803.8221 830.8589 864.1969 872.1346 886.2493 897.9602 905.7952 920.0574 937.4091 941.3849 966.0525 973.1240 976.5469 994.9946 1001.3639 1006.2375 1018.7916 1038.7694 1047.8714 1052.9008 1064.8663 1069.7497 1084.7874 1091.7457 1100.3216 1107.9788 1121.9046 1131.2861 1157.0105 1166.2931 1189.5097 1195.0496 1199.5734 1232.7468 1237.9631 1238.7538 1251.1392 1256.2915 1269.7408 1272.8327 1281.8391 1286.4678 1289.0461 1289.9390 1294.5300 1296.8475 1299.3740 1302.5816 1314.6739 1323.1103 1339.9333 1344.3323 1349.3727 1352.9700 1357.9257 1382.3789 1387.8375 1453.5124 1454.7014 1458.8469 1461.2055 1463.3796 1464.1020 1468.0411 1469.5265 1474.0653 1478.4199 1479.5056 1482.9558 1488.9395 1633.2120 1670.8234 1680.2700 1687.5925 2946.4944 2946.9098 2949.7602 2952.5777 2954.1325 2961.0906 2963.6704 2966.6259 2971.4365 2972.2402 2973.6129 2987.1328 3001.8068 3011.4388 3022.3153 3024.5257 3031.2010 3033.2712 3033.7450 3039.1719 3064.1809 3064.6716 3067.3501 3069.5486 3070.7206 3072.0979 3073.2994 3075.7850 3078.6068 3080.2766 3084.3900 3089.0773 3.9073 4.2120 2.9293 2.4134 3.4714 2.2768 3.2112 2.5849 2.5954 3.1503 2.4229 2.2073 2.0147 2.5238 2.3091 2.4196 1.9537 1.6584 2.5320 1.1155 2.1108 1.9005 2.9955 2.2812 2.6832 2.6061 3.3341 3.2194 2.1554 2.7508 2.4922 2.8513 2.2978 2.4705 3.1352 1.0899 1.1642 1.3739 1.3326 1.4713 1.4688 1.4818 2.0329 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