Gaussian 09 GINC-KIMIK2075 CBGUSER 000206737 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:15,16,11,12,21,19,20,17,18,10,8,9,13,6,14,7,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,20.1,21.1/rA:45O1OO1NNCC3CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4;s6;s8;s5;s5;s10;s2s3s9;s11;s12;s13;s13;s17;s18;s19s20;s6;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5547.inp" -scrdir="/scratch/" chk=000206737.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 000206737 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 7 14 45 14 6 8 23 7 11 12 7 9 22 10 24 25 14 26 27 13 28 29 15 30 31 16 32 33 17 18 34 35 36 37 38 39 19 40 20 41 21 42 21 43 44 1.2198 1.3757 0.9952 1.2108 1.4939 1.4928 1.0326 1.3986 1.492 1.4841 1.5463 1.5416 1.1266 1.5378 1.1198 1.1163 1.4929 1.1121 1.1247 1.5038 1.1087 1.1125 1.5273 1.1111 1.1189 1.5268 1.1149 1.1179 1.403 1.4039 1.0946 1.0987 1.0964 1.0967 1.1059 1.0956 1.3978 1.0877 1.3968 1.089 1.3981 1.0887 1.399 1.0889 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 8 7 7 11 4 4 4 7 7 9 1 1 5 4 4 4 10 10 24 6 6 6 14 14 26 8 8 8 13 13 28 5 5 5 15 15 30 5 5 5 16 16 32 10 10 17 2 2 3 11 11 11 34 34 35 12 12 12 37 37 38 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 45 8 23 23 11 12 12 7 9 22 9 22 22 5 6 6 10 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 18 18 3 9 9 34 35 36 35 36 36 37 38 39 38 39 39 19 40 40 20 41 41 21 42 42 21 43 43 20 44 44 112.7509 113.715 108.3471 110.605 118.395 125.0885 116.4875 109.6083 107.7777 112.5205 107.0734 110.6053 109.0654 119.6286 122.5423 117.7999 109.6509 113.5426 107.2644 109.8645 109.7042 106.6984 112.0289 111.3845 108.8139 110.8039 109.7306 103.7325 110.2577 110.6344 109.5372 110.859 110.4586 104.9739 111.6886 108.9133 108.361 110.8251 109.7007 107.2171 112.2786 108.6827 109.4679 110.0356 109.8742 106.3176 120.3443 120.0831 119.5717 119.5596 110.0005 130.4393 112.4616 111.0956 110.7917 107.4452 107.6843 107.1258 112.1008 111.6078 111.2126 106.6469 107.4789 107.5291 120.0808 120.1201 119.7986 120.101 119.9188 119.9801 120.2443 119.8099 119.9457 120.2298 119.8288 119.9414 119.7723 120.1378 120.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 8 8 8 23 23 23 6 6 6 23 23 23 11 11 12 12 7 7 7 12 12 12 7 7 7 11 11 11 4 4 9 9 22 22 4 4 4 7 7 7 22 22 22 4 4 4 24 24 24 25 25 25 6 6 26 26 27 27 8 8 28 28 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 10 10 18 18 10 10 17 17 13 13 40 40 13 13 41 41 17 17 42 42 18 18 43 43 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 9 7 9 22 7 9 22 10 24 25 10 24 25 1 6 1 6 15 30 31 15 30 31 16 32 33 16 32 33 1 5 1 5 1 5 14 26 27 14 26 27 14 26 27 13 28 29 13 28 29 13 28 29 2 3 2 3 2 3 17 18 17 18 17 18 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 40 19 40 20 41 20 41 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 44 1.8081 -178.4261 -53.9735 -170.1747 69.541 -177.3848 66.4139 -53.8704 -165.2837 -41.9749 75.6459 -43.1119 80.1969 -162.1823 1.7838 179.8698 -176.1836 1.9024 -96.4104 140.8576 24.5372 81.7314 -41.0006 -157.321 -99.6931 138.3439 22.6156 82.3047 -39.6584 -155.3867 -69.6132 112.3604 47.0329 -130.9934 165.7533 -12.273 -71.2343 164.0218 50.2721 170.9168 46.1729 -67.5769 51.2031 -73.5408 172.7095 -177.8498 59.1569 -56.0938 56.7012 -66.2922 178.4572 -60.2934 176.7133 61.4626 -168.3232 11.4092 -43.2583 136.4741 70.6989 -109.5688 -98.608 81.0579 24.2539 -156.0801 140.1836 -40.1504 -60.161 60.3165 179.2694 61.4732 -178.0493 -59.0965 179.6742 -59.8483 59.1046 -57.7 61.8643 -178.0541 63.4896 -176.946 -56.8645 -179.7779 -60.2136 59.8679 179.8449 -0.4268 0.1773 179.9056 -179.794 0.2673 -0.1255 179.9359 -0.1366 179.759 -179.8658 0.0298 0.0326 -179.8786 179.9712 0.06 0.0428 179.9126 -179.8527 0.0171 0.0093 -179.8606 179.9203 0.0505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13191 LenP2D= 40988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.04D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00296 0.00341 0.00391 0.00407 0.00421 0.00476 0.00567 0.00703 0.00784 0.00894 0.01195 0.01499 0.01752 0.02010 0.02035 0.02079 0.02080 0.02105 0.02108 0.02112 0.02114 0.02119 0.02130 0.03715 0.03816 0.04160 0.04191 0.04320 0.04514 0.04696 0.05262 0.05296 0.05374 0.05408 0.05486 0.05523 0.05531 0.05589 0.05618 0.05649 0.05718 0.06932 0.08759 0.09130 0.09375 0.09540 0.09656 0.12068 0.12560 0.12825 0.12858 0.12986 0.13338 0.15270 0.15778 0.15860 0.15961 0.16000 0.16000 0.16000 0.16002 0.16002 0.16014 0.16024 0.16196 0.17227 0.18494 0.21465 0.21751 0.21999 0.22005 0.22077 0.22386 0.23281 0.23762 0.24117 0.24718 0.25005 0.25038 0.25536 0.26944 0.27746 0.28203 0.28685 0.29620 0.29827 0.30954 0.31167 0.31237 0.31537 0.31737 0.31887 0.31986 0.32133 0.32321 0.32367 0.32452 0.32505 0.32725 0.32745 0.33106 0.33345 0.33795 0.33887 0.34092 0.34123 0.34218 0.34472 0.34924 0.34949 0.35016 0.35031 0.35079 0.35273 0.39873 0.40110 0.41615 0.41732 0.42589 0.44710 0.45333 0.45874 0.46030 0.48248 0.48599 0.52148 0.80468 0.98510 RFO step: Lambda=-5.27998061D-08. 1 2 3 0.00182785 0.00000126 0.00000000 0.00000064 0.00000008 0.00000008 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 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 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 2.40507 2.64494 1.88256 2.37175 2.79480 2.78525 1.94783 2.62929 2.81214 2.80448 2.93639 2.92766 2.10646 2.92891 2.11777 2.09053 2.85832 2.08860 2.09256 2.87413 2.09432 2.08915 2.91624 2.09018 2.08348 2.91743 2.09162 2.08490 2.68065 2.68294 2.09004 2.08441 2.08912 2.08771 2.08619 2.08960 2.67221 2.07405 2.66939 2.07384 2.67193 2.07159 2.67365 2.07148 2.07108 1.90682 2.03650 1.90852 1.95924 2.04462 2.21139 2.02673 1.91873 1.90807 1.95090 1.85590 1.92707 1.90056 2.11301 2.08759 2.08235 1.92047 1.98262 1.89616 1.89687 1.89791 1.86761 1.98794 1.94544 1.87321 1.88997 1.90045 1.86234 1.95279 1.90144 1.87370 1.92278 1.93894 1.87159 1.96373 1.88216 1.87819 1.93266 1.91158 1.89342 1.98339 1.86757 1.92104 1.91106 1.92410 1.85115 2.11659 2.10032 2.06578 2.11764 1.93938 2.22616 1.94816 1.92002 1.92434 1.89728 1.88360 1.88902 1.93855 1.93847 1.92534 1.88210 1.88621 1.89142 2.11087 2.08232 2.08997 2.11085 2.08165 2.09066 2.09643 2.09256 2.09419 2.09679 2.09248 2.09390 2.08566 2.09864 2.09887 0.03572 -3.10173 -0.97640 -3.00751 1.17012 3.05989 1.02877 -1.07678 3.09101 -1.06119 1.01504 -0.96991 1.16107 -3.04589 0.03975 -3.12507 -3.06838 0.04998 -1.56171 2.58501 0.54563 1.55000 -0.58646 -2.62584 -1.62403 2.54756 0.54358 1.55073 -0.56087 -2.56485 -0.99762 2.16686 1.06600 -2.05271 3.12510 0.00639 -1.10688 3.03145 0.99814 3.10567 0.96081 -1.07251 1.02911 -1.11574 3.13412 -3.08875 1.06421 -0.95713 1.01339 -1.11683 -3.13817 -1.01385 3.13911 1.11777 -2.90226 0.24380 -0.72739 2.41867 1.29124 -1.84589 -1.67943 1.42769 0.43852 -2.73754 2.50993 -0.66613 -1.02167 1.08604 -3.11504 1.08605 -3.08943 -1.00732 -3.10973 -1.00203 1.08008 -0.97804 1.11655 -3.06910 1.10899 -3.07961 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0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00008 -0.00009 0.00000 0.00006 0.00017 0.00002 0.00005 -0.00008 -0.00002 -0.00006 -0.00009 0.00012 0.00009 0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00011 -0.00003 0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00008 -0.00028 -0.00015 0.00002 -0.00012 0.00006 0.00002 -0.00009 0.00004 0.00001 -0.00001 0.00002 -0.00003 -0.00005 0.00009 0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00006 0.00012 -0.00017 -0.00011 0.00000 0.00015 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00003 0.00015 -0.00012 0.00007 -0.00001 -0.00009 0.00000 0.00010 -0.00001 -0.00004 -0.00003 -0.00011 0.00010 -0.00005 0.00005 0.00000 0.00000 0.00002 -0.00002 -0.00005 -0.00003 0.00003 0.00003 -0.00001 0.00003 0.00002 -0.00015 0.00006 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00019 0.00026 -0.00022 -0.00020 -0.00019 0.00017 0.00020 0.00021 -0.00042 -0.00043 -0.00049 -0.00089 -0.00090 -0.00096 -0.00037 0.00002 0.00094 0.00133 0.00086 0.00086 0.00089 -0.00032 -0.00032 -0.00029 -0.00226 -0.00227 -0.00236 -0.00095 -0.00097 -0.00106 -0.00188 -0.00226 -0.00197 -0.00234 -0.00194 -0.00232 0.00020 0.00023 0.00038 0.00021 0.00025 0.00040 0.00020 0.00024 0.00039 -0.00034 -0.00034 -0.00029 -0.00032 -0.00032 -0.00027 -0.00026 -0.00026 -0.00022 0.00017 0.00067 0.00004 0.00054 0.00013 0.00063 0.00197 0.00188 0.00195 0.00186 0.00195 0.00186 0.00058 0.00056 0.00060 0.00052 0.00051 0.00054 0.00046 0.00044 0.00047 -0.00016 -0.00021 -0.00027 -0.00013 -0.00017 -0.00024 -0.00010 -0.00014 -0.00020 -0.00007 -0.00011 0.00002 -0.00002 0.00007 0.00005 -0.00002 -0.00005 -0.00001 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 2.40516 2.64485 1.88256 2.37182 2.79496 2.78527 1.94788 2.62921 2.81212 2.80442 2.93630 2.92777 2.10655 2.92893 2.11773 2.09055 2.85829 2.08860 2.09252 2.87412 2.09431 2.08913 2.91622 2.09018 2.08349 2.91754 2.09159 2.08493 2.68069 2.68292 2.09005 2.08439 2.08914 2.08772 2.08615 2.08959 2.67221 2.07405 2.66942 2.07384 2.67195 2.07159 2.67365 2.07149 2.07108 1.90690 2.03658 1.90824 1.95909 2.04464 2.21128 2.02678 1.91875 1.90798 1.95094 1.85591 1.92707 1.90058 2.11298 2.08754 2.08244 1.92048 1.98260 1.89620 1.89687 1.89794 1.86755 1.98806 1.94527 1.87310 1.88997 1.90060 1.86234 1.95277 1.90143 1.87370 1.92279 1.93899 1.87155 1.96388 1.88204 1.87826 1.93265 1.91149 1.89342 1.98349 1.86757 1.92100 1.91103 1.92399 1.85125 2.11654 2.10037 2.06578 2.11763 1.93940 2.22614 1.94811 1.91999 1.92437 1.89730 1.88359 1.88905 1.93856 1.93832 1.92540 1.88214 1.88626 1.89141 2.11087 2.08232 2.08997 2.11085 2.08166 2.09065 2.09643 2.09256 2.09418 2.09679 2.09248 2.09390 2.08565 2.09864 2.09888 0.03552 -3.10146 -0.97662 -3.00771 1.16993 3.06006 1.02897 -1.07657 3.09059 -1.06162 1.01455 -0.97081 1.16017 -3.04685 0.03938 -3.12506 -3.06744 0.05131 -1.56086 2.58587 0.54652 1.54968 -0.58678 -2.62612 -1.62628 2.54529 0.54122 1.54977 -0.56184 -2.56591 -0.99950 2.16460 1.06403 -2.05505 3.12316 0.00407 -1.10668 3.03169 0.99851 3.10588 0.96106 -1.07211 1.02932 -1.11550 3.13451 -3.08909 1.06387 -0.95742 1.01308 -1.11715 -3.13845 -1.01411 3.13885 1.11755 -2.90209 0.24446 -0.72735 2.41920 1.29137 -1.84526 -1.67746 1.42956 0.44048 -2.73568 2.51188 -0.66428 -1.02108 1.08660 -3.11444 1.08657 -3.08893 -1.00678 -3.10927 -1.00159 1.08055 -0.97820 1.11634 -3.06937 1.10886 -3.07978 -0.98231 3.13910 -1.04955 1.04793 3.10712 -0.04187 -0.00057 3.13362 -3.10783 0.04185 0.00019 -3.13331 -0.00021 3.13654 -3.13437 0.00238 0.00098 -3.13486 3.13444 -0.00140 0.00138 3.13731 -3.13536 0.00057 -0.00176 -3.13769 3.13408 -0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.007724 0.001828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.722541e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 7 14 45 14 6 8 23 7 11 12 7 9 22 10 24 25 14 26 27 13 28 29 15 30 31 16 32 33 17 18 34 35 36 37 38 39 19 40 20 41 21 42 21 43 44 1.2727 1.3996 0.9962 1.2551 1.4789 1.4739 1.0307 1.3914 1.4881 1.4841 1.5539 1.5492 1.1147 1.5499 1.1207 1.1063 1.5126 1.1052 1.1073 1.5209 1.1083 1.1055 1.5432 1.1061 1.1025 1.5438 1.1068 1.1033 1.4185 1.4197 1.106 1.103 1.1055 1.1048 1.104 1.1058 1.4141 1.0975 1.4126 1.0974 1.4139 1.0962 1.4148 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 8 7 7 11 4 4 4 7 7 9 1 1 5 4 4 4 10 10 24 6 6 6 14 14 26 8 8 8 13 13 28 5 5 5 15 15 30 5 5 5 16 16 32 10 10 17 2 2 3 11 11 11 34 34 35 12 12 12 37 37 38 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 45 8 23 23 11 12 12 7 9 22 9 22 22 5 6 6 10 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 18 18 3 9 9 34 35 36 35 36 36 37 38 39 38 39 39 19 40 40 20 41 41 21 42 42 21 43 43 20 44 44 109.2529 116.6827 109.3502 112.256 117.1481 126.7035 116.1229 109.9352 109.3243 111.7783 106.3353 110.4132 108.894 121.0664 119.6103 119.31 110.0345 113.5959 108.6419 108.6826 108.7424 107.0059 113.9006 111.4653 107.3271 108.2874 108.8878 106.704 111.8865 108.9446 107.3549 110.167 111.0931 107.2341 112.5135 107.8398 107.6123 110.7332 109.5256 108.4851 113.64 107.0039 110.0674 109.4958 110.243 106.0633 121.2715 120.3394 118.3605 121.3317 111.1183 127.5495 111.6215 110.0089 110.2563 108.7059 107.9224 108.2332 111.0707 111.0661 110.3138 107.8365 108.0721 108.3702 120.944 119.3082 119.7464 120.9428 119.2696 119.786 120.1164 119.8948 119.9883 120.137 119.8905 119.9716 119.4993 120.2434 120.2565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 8 8 8 23 23 23 6 6 6 23 23 23 11 11 12 12 7 7 7 12 12 12 7 7 7 11 11 11 4 4 9 9 22 22 4 4 4 7 7 7 22 22 22 4 4 4 24 24 24 25 25 25 6 6 26 26 27 27 8 8 28 28 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 10 10 18 18 10 10 17 17 13 13 40 40 13 13 41 41 17 17 42 42 18 18 43 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 9 7 9 22 7 9 22 10 24 25 10 24 25 1 6 1 6 15 30 31 15 30 31 16 32 33 16 32 33 1 5 1 5 1 5 14 26 27 14 26 27 14 26 27 13 28 29 13 28 29 13 28 29 2 3 2 3 2 3 17 18 17 18 17 18 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 40 19 40 20 41 20 41 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 2.0464 -177.7159 -55.9436 -172.3178 67.0431 175.3187 58.9444 -61.6947 177.1019 -60.8016 58.1574 -55.572 66.5246 -174.5165 2.2774 -179.0535 -175.8054 2.8637 -89.4797 148.1102 31.2625 88.8084 -33.6017 -150.4494 -93.0499 145.9646 31.1451 88.8502 -32.1353 -146.9549 -57.1594 124.1518 61.0773 -117.6115 179.0548 0.3661 -63.4193 173.6895 57.189 177.9416 55.0504 -61.4501 58.9638 -63.9274 179.5721 -176.9723 60.9747 -54.8395 58.0632 -63.9899 -179.8041 -58.0892 179.8577 64.0435 -166.2874 13.9686 -41.6765 138.5795 73.9823 -105.7617 -96.2244 81.8004 25.1256 -156.8496 143.8086 -38.1666 -58.5371 62.2253 -178.4787 62.2261 -177.0115 -57.7155 -178.1744 -57.412 61.884 -56.0375 63.9734 -175.8468 63.5406 -176.4485 -56.2686 179.8625 -60.1266 60.0533 178.0286 -2.3927 -0.0342 179.5445 -178.0699 2.3954 0.0117 -179.5231 -0.0115 179.7116 -179.5883 0.1347 0.0565 -179.6144 179.5889 -0.082 0.0797 179.754 -179.6431 0.0313 -0.1019 -179.7763 179.5687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1827999999999 AuxInfo=1/0/N:15,16,11,12,21,19,20,17,18,10,8,9,13,6,14,7,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,20.1,21.1/rA:45O1OO1NNCC3CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4;s6;s8;s5;s5;s10;s2s3s9;s11;s12;s13;s13;s17;s18;s19s20;s6;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.118203 0.000000 5.092614 2.236600 0.000000 3.056119 4.318075 3.064074 0.000000 2.265109 5.821024 5.291835 3.482071 0.000000 2.430645 3.713720 2.910171 1.493897 2.522705 0.000000 1.219811 4.808462 4.417519 2.484556 1.398565 1.546255 0.000000 3.527962 5.775827 4.327423 1.492805 3.458379 2.500807 2.911462 0.000000 2.865756 2.350794 2.457599 2.452464 3.622507 1.541599 2.483370 3.815227 0.000000 4.880676 6.568095 4.896775 2.477357 4.985490 3.823087 4.405240 1.537802 4.923950 0.000000 2.723068 7.031131 6.721952 4.740188 1.491984 3.897225 2.483261 4.542239 4.829150 6.001871 0.000000 3.649425 6.105104 5.252249 3.932626 1.484133 2.977118 2.558316 3.779899 4.180171 5.205985 2.530581 0.000000 5.740009 8.010969 6.298647 3.806198 5.559199 4.985129 5.277153 2.495562 6.244824 1.503843 6.350476 5.682190 0.000000 4.334358 1.375741 1.210842 3.035424 4.832588 2.516262 3.830186 4.456999 1.492867 5.270238 6.159259 5.049206 6.687924 0.000000 3.475465 7.229148 7.300559 5.811294 2.498612 4.698692 3.365165 5.869000 5.281847 7.375361 1.527336 3.259739 7.827930 6.591286 0.000000 4.515340 7.144936 5.893845 4.207963 2.500395 3.755105 3.474115 3.525443 5.190975 4.702454 3.273872 1.526823 4.814973 5.938840 4.327526 0.000000 6.783824 8.720375 6.803174 4.701094 6.207086 5.745299 6.140726 3.406699 7.074702 2.522230 7.039958 6.004193 1.402971 7.363201 8.491608 4.894464 0.000000 5.868628 8.837585 7.339093 4.556096 5.912163 5.686100 5.649682 3.243435 6.915455 2.519725 6.411659 6.276271 1.403897 7.563392 7.928296 5.424590 2.425556 0.000000 7.776317 10.080265 8.179542 5.989198 7.080413 6.965943 7.178979 4.604983 8.352404 3.805983 7.715293 6.845980 2.426535 8.717328 9.189927 5.563982 1.397810 2.796448 0.000000 6.993047 10.180483 8.628337 5.875309 6.822669 6.916125 6.763512 4.484819 8.217112 3.803670 7.146760 7.083947 2.426683 8.885567 8.672068 6.033294 2.796822 1.396769 2.419548 0.000000 7.871490 10.745729 9.001892 6.490011 7.360534 7.481877 7.456405 5.048924 8.862792 4.309048 7.766466 7.345793 2.805213 9.402778 9.275901 6.099078 2.424287 2.423995 1.398080 1.398988 0.000000 3.320507 3.920728 2.813891 2.188657 2.612864 1.126605 2.210493 2.887270 2.186411 4.163231 4.098919 2.459763 5.216511 2.702035 4.812492 3.240982 5.717467 6.086020 6.919897 7.225454 7.594779 0.000000 4.002861 4.023931 2.383839 1.032639 4.309776 2.066215 3.376423 2.092799 2.684521 2.573071 5.656389 4.515401 4.013702 2.713402 6.665178 4.731248 4.740387 4.971621 6.108512 6.288272 6.774176 2.430103 0.000000 3.943584 6.122656 4.543194 2.194929 3.167976 2.700566 3.060582 1.119766 4.186063 2.188369 4.304554 3.079018 2.723376 4.769021 5.619828 2.554450 3.210424 3.610129 4.331820 4.634032 4.937017 2.658471 2.637471 0.000000 3.002206 6.289160 5.143970 2.112760 3.182514 2.857358 2.671940 1.116311 4.126941 2.183708 3.959555 3.849733 2.748455 5.054674 5.367622 3.638994 3.847439 2.991577 4.835937 4.187864 4.978686 3.445126 2.969482 1.793981 0.000000 2.913808 2.521208 3.235053 3.421087 3.562942 2.205333 2.627240 4.649791 1.112089 5.892023 4.603437 4.157218 7.133146 2.155158 4.734986 5.407281 7.941585 7.738602 9.169771 8.993737 9.646145 2.634573 3.747041 4.891500 4.824996 0.000000 2.687162 2.716144 3.112620 2.606300 4.106254 2.181694 2.771141 3.974549 1.124700 4.947248 5.123785 4.938268 6.290527 2.151111 5.629567 5.869618 7.290568 6.796348 8.554145 8.136966 8.930787 3.111187 2.944950 4.597809 4.106124 1.759412 0.000000 5.549072 6.347937 4.444910 2.732159 5.523191 4.040673 4.939223 2.189891 5.024694 1.108672 6.695265 5.526063 2.162874 5.054236 7.993298 5.036259 2.655263 3.409102 4.036435 4.565975 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4.443448 3.117105 6.002717 4.566451 7.318243 2.182430 3.833838 8.080409 6.024254 1.103021 5.136792 9.156095 7.978932 10.022515 8.956378 9.935049 4.869818 6.388450 6.386620 5.343381 4.017139 4.523276 8.039763 7.215712 3.103528 2.496784 3.674741 4.253730 1.795103 0.000000 4.142048 8.134356 8.446523 6.707850 3.470572 5.704351 4.249686 6.833964 6.137628 8.143054 2.187460 4.272886 8.621524 7.597537 1.105516 5.281477 9.620903 8.327560 10.277172 9.074170 10.027732 5.977857 7.631091 7.076002 6.010439 5.639478 6.163756 8.972198 8.134835 2.524002 2.530651 3.820302 5.006883 1.788276 1.789382 0.000000 4.759318 7.886157 6.875611 4.971490 2.788733 4.421112 3.839472 4.345333 5.786435 5.664280 3.142097 2.197801 5.728859 6.760966 4.418933 1.104770 6.091190 5.915676 6.597246 6.434996 6.760862 3.975910 5.670487 3.771485 3.908568 5.836586 6.365415 6.269002 6.327142 2.516661 3.682215 2.555563 3.108654 4.449602 5.174078 4.984980 0.000000 4.464601 6.676170 5.338280 3.665578 2.847893 3.300471 3.360110 3.116778 4.741555 4.458140 3.887806 2.197133 4.775210 5.443190 5.168963 1.103962 5.056270 5.359359 5.843257 6.107631 6.329124 2.673725 4.166372 2.326258 3.121890 5.016232 5.435739 4.841641 5.245302 3.729266 4.320672 3.103515 2.542434 5.202597 5.631605 5.976755 1.785048 0.000000 5.605527 7.438829 6.389987 5.237001 3.478580 4.518833 4.437767 4.884896 5.722461 6.245912 4.270979 2.188940 6.508281 6.392083 5.254884 1.105770 6.655294 7.026359 7.288457 7.629365 7.753917 3.686399 5.675804 4.091954 4.825402 5.684015 6.550341 6.573054 7.025777 3.830051 5.027305 2.497813 2.531551 4.951092 5.923375 5.995280 1.789182 1.791898 0.000000 6.979437 8.476655 6.317714 4.681846 6.952387 5.836931 6.495012 3.582626 7.049278 2.767021 7.892533 7.009804 2.177401 7.114015 9.327086 6.108938 1.097539 3.433083 2.178137 3.917657 3.442880 5.785036 4.563108 3.208580 4.239120 7.964112 7.311294 2.465527 3.715798 7.950031 7.668463 8.045320 7.082362 9.723341 9.469800 10.049152 6.310951 5.038106 6.579338 0.000000 4.835667 8.611457 7.246513 4.418635 5.744192 5.436588 5.137071 3.335022 6.562312 2.748025 5.995260 6.640922 2.177977 7.369584 7.323069 6.260304 3.432520 1.097429 3.917703 2.177129 3.442926 6.036412 5.052861 3.972026 2.835743 7.363588 6.277828 3.766707 2.557447 6.251352 5.219403 7.517463 7.131259 8.139043 7.331426 7.722909 6.006179 5.567776 7.233614 4.340418 0.000000 8.628230 10.871926 8.762908 6.838877 8.425471 7.889090 8.219706 5.505616 9.243262 4.739490 9.068977 8.453435 3.454166 9.487133 10.597164 7.282802 2.178661 3.916515 1.096238 3.438615 2.179532 7.810797 6.915803 5.075644 5.782746 10.086145 9.469468 4.785001 5.538212 8.882929 8.766188 9.360606 8.764012 11.045694 10.911553 11.138168 7.153238 6.368257 7.674530 2.505007 5.013914 0.000000 7.005716 10.976967 9.454885 6.660793 7.458774 7.597096 7.193500 5.347354 8.876603 4.727750 7.474579 8.150318 3.454042 9.680040 8.882292 7.411221 3.916297 2.177223 3.438301 1.096181 2.180129 7.999059 7.248229 5.590409 4.847381 9.618147 8.694728 5.568542 4.835869 7.400130 6.726458 8.911086 8.804055 9.678827 9.115342 9.092303 6.886504 6.796259 8.243994 5.013803 2.504015 4.346633 0.000000 8.646901 11.948404 10.086393 7.624881 8.646315 8.614932 8.513644 6.188884 10.009025 5.469346 8.895999 8.956890 3.948903 10.571962 10.410315 7.869839 3.444834 3.444418 2.182047 2.183012 1.095969 8.741916 7.990285 6.028493 6.025079 10.792188 10.046714 5.956309 5.964380 8.646876 8.376272 9.750886 9.519784 11.032181 10.766294 10.724339 7.418601 7.145017 8.445545 4.348944 4.348912 2.513860 2.514689 0.000000 6.156026 0.996208 2.384661 4.926705 6.644671 4.517210 5.736703 6.340035 3.270205 7.013897 7.907721 6.766422 8.493832 1.967475 8.053205 7.643414 9.145148 9.420202 10.539339 10.778172 11.290263 4.641576 4.384967 6.646341 6.974317 3.472862 3.642507 6.656430 6.969797 8.727473 8.181282 7.430379 5.857465 7.979637 7.441329 9.106585 8.581240 7.254354 8.010980 8.680854 9.188592 11.133968 11.534170 12.371926 0.000000 0.3421426 0.1594215 0.1253967 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13055 LenP2D= 40378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.13D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 249 249 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -957.539099703032 -957.510733872860 0.028365830172 -957.852358551874 -0.341624679014 -957.751789817801 0.100568734073 -957.989733934788 -0.237944116987 -958.020967657061 -0.031233722272 -958.021958067783 -0.000990410723 -958.022638218521 -0.000680150738 -958.022662137450 -0.000023918929 -958.022665374731 -0.000003237280 -958.022700867710 -0.000035492979 -958.022703907041 -0.000003039332 -958.022703119698 0.000000787344 -958.022704068301 -0.000000948604 -958.022704095802 -0.000000027501 -958.022704096661 -0.000000000859 -958.022704096741 -0.000000000080 -958.022704096765 -0.000000000024 -958.022704097 18 9.540135581768e+02 -5.615772151861e+03 2.012985779882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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. 3.00683242e-01 3.42271044e-01 1.44181790e+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 8 8 8 7 7 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 0.006400424 0.012048413 -0.072059988 0.025793053 -0.006071107 -0.014541868 -0.051703086 -0.025152745 0.041127067 -0.001492721 0.006657278 0.010429744 -0.000178365 -0.000309904 0.008611893 -0.000818007 -0.004761901 -0.005160021 -0.004140415 -0.006781422 0.064619790 0.006559893 -0.004092764 -0.010910886 0.000449176 0.014550482 -0.010943483 0.001400530 -0.005603004 -0.007825388 -0.009190735 -0.001881980 -0.007005118 0.007043199 -0.002760402 0.000549561 0.003981682 -0.009719250 -0.002673616 0.037423899 0.017572826 -0.029117552 0.005602360 0.000874634 -0.003677513 -0.007716268 -0.000121751 0.003954720 0.000438760 -0.001545478 0.002821923 0.001972674 0.001394084 -0.003898978 -0.004334437 -0.000833395 0.010441880 -0.003280527 0.008160963 -0.006782092 -0.007623088 0.005792750 0.002660065 -0.002666936 -0.001688925 -0.010845130 0.000417923 -0.000820756 0.000250748 -0.003334523 -0.007546644 -0.007001389 -0.001692894 -0.003499502 0.004355471 -0.002531797 -0.005352985 0.002969371 -0.000692843 -0.000623141 0.011250188 0.001769848 0.001706845 0.003008504 0.002943715 0.003202960 0.002127449 0.001628573 -0.002867475 -0.000335589 0.002981437 -0.003886892 0.009280277 -0.002742906 -0.002133212 -0.002999521 -0.001067180 0.011403490 0.000480651 0.001440562 -0.000476563 0.007277200 0.000346912 -0.002698616 -0.002954536 -0.000145813 0.006266708 -0.000890573 -0.000216077 0.005581899 -0.001059239 0.003939968 0.003901360 0.004541874 0.000988590 -0.000881117 0.007047768 0.002535949 -0.004815200 0.002961789 0.002205591 -0.000261172 -0.004857683 -0.002449689 -0.000430649 0.004612096 -0.001998645 0.003443980 -0.002997598 -0.004462205 0.003181495 0.001536594 -0.003785560 0.001877782 0.001621137 0.072059988 0.012462498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.043757502790 -958.043782706830 -0.000025204040 -958.043781713691 0.000000993139 -958.043782876192 -0.000001162501 -958.043782899810 -0.000000023619 -958.043782904607 -0.000000004797 -958.043782904972 -0.000000000365 -958.043782904975 -0.000000000003 -958.043782905000 -0.000000000025 -958.043782905 9 9.532623650019e+02 -5.565362735254e+03 1.988313607951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818714 -18.777151 -18.724518 -14.033301 -13.973381 -10.048536 -9.992765 -9.948016 -9.945402 -9.932167 -9.920585 -9.913864 -9.908099 -9.900647 -9.900168 -9.899481 -9.898879 -9.898034 -9.896651 -9.891193 -9.889360 -1.025949 -0.945001 -0.940648 -0.851823 -0.823539 -0.770571 -0.725662 -0.704403 -0.695063 -0.678933 -0.666714 -0.643523 -0.615269 -0.588585 -0.577901 -0.552141 -0.540224 -0.538458 -0.513038 -0.483228 -0.469580 -0.454923 -0.446388 -0.444411 -0.426817 -0.422829 -0.417396 -0.407105 -0.404214 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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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 O O O N N 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 -0.267692 -0.409471 -0.255970 -0.327067 -0.127053 -0.148455 0.199418 -0.361650 -0.530870 -0.583897 -0.347878 -0.381263 0.492652 0.193482 -0.664231 -0.644890 -0.424329 -0.403579 -0.226611 -0.231135 -0.245142 0.207911 0.290813 0.184775 0.242997 0.248851 0.309270 0.199944 0.234307 0.205804 0.259907 0.222144 0.221918 0.202702 0.254156 0.218289 0.220307 0.232786 0.218009 0.231136 0.240477 0.222131 0.223063 0.225720 0.378211 0.00000 8.37964978e-01 3.94604502e-01 1.53957581e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1299 1.0030 3.9132 4.5668 -118.0778 -114.6497 -129.3735 -4.3493 5.0164 3.5583 2.6225 6.0507 -8.6732 -4.3493 5.0164 3.5583 -23.7250 -21.2278 25.5526 33.7505 0.4211 44.4783 -23.0221 -3.2349 -12.1742 25.3111 -7512.3300 -2724.4181 -1051.7534 -55.1905 25.0767 -48.2600 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AuxInfo=1/0/N:15,16,11,12,21,19,20,17,18,10,8,9,13,6,14,7,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,20.1,21.1/rA:45O1OO1NNCC3CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4;s6;s8;s5;s5;s10;s2s3s9;s11;s12;s13;s13;s17;s18;s19s20;s6;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000206737 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:15,16,11,12,21,19,20,17,18,10,8,9,13,6,14,7,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,20.1,21.1/rA:45O1OO1NNCC3CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4;s6;s8;s5;s5;s10;s2s3s9;s11;s12;s13;s13;s17;s18;s19s20;s6;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20083.inp" -scrdir="/scratch/" chk=000206737-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 000206737 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000054 0.099303 0.025785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.835180e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1665.7429917265 258 600 258 79 79 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 45 45 45 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 0 268.1827999999999 AuxInfo=1/0/N:15,16,11,12,21,19,20,17,18,10,8,9,13,6,14,7,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,20.1,21.1/rA:45O1OO1NNCC3CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4;s6;s8;s5;s5;s10;s2s3s9;s11;s12;s13;s13;s17;s18;s19s20;s6;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.253934 0.000000 5.084596 2.315408 0.000000 2.951036 4.364357 2.958829 0.000000 2.320181 5.785502 5.390838 3.578032 0.000000 2.447160 3.781212 2.949697 1.478943 2.543055 0.000000 1.272711 4.870812 4.461121 2.483725 1.391357 1.553871 0.000000 3.431817 5.809669 4.210320 1.473894 3.720377 2.513427 2.974160 0.000000 2.949536 2.402569 2.485351 2.470599 3.533696 1.549250 2.483717 3.837785 0.000000 4.546628 6.616710 4.848455 2.477864 5.214998 3.851425 4.370961 1.549913 4.926991 0.000000 2.737575 6.993602 6.794469 4.784246 1.488124 3.897702 2.457622 4.746054 4.742168 6.115023 0.000000 3.715684 6.012082 5.457150 4.152980 1.484069 3.044165 2.570326 4.229663 4.058711 5.770760 2.522250 0.000000 5.470856 8.087868 6.269834 3.832236 5.893847 5.051523 5.308831 2.544188 6.288235 1.520923 6.586021 6.379620 0.000000 4.394421 1.399642 1.255079 3.027073 4.846594 2.566475 3.874601 4.445534 1.512556 5.288291 6.160381 5.077280 6.735678 0.000000 3.377840 7.091350 7.378707 5.783331 2.520842 4.684824 3.301251 6.027782 5.096954 7.406429 1.543205 3.345907 8.010780 6.534552 0.000000 4.582205 6.995494 5.962745 4.410411 2.534433 3.731914 3.467699 4.011903 5.044462 5.426690 3.364228 1.543836 5.728118 5.885278 4.521105 0.000000 6.665859 8.839980 6.812197 4.743205 6.749049 5.906716 6.317563 3.457460 7.190585 2.562293 7.516245 6.966206 1.418539 7.462749 8.989636 6.065170 0.000000 5.496811 8.913439 7.313655 4.599835 6.077742 5.688644 5.571905 3.316026 6.927482 2.551537 6.457551 6.760443 1.419749 7.601334 7.879040 6.151388 2.437474 0.000000 7.679804 10.213474 8.199089 6.044358 7.639227 7.127568 7.365811 4.671993 8.479097 3.863585 8.233089 7.819778 2.464699 8.828321 9.753375 6.758488 1.414072 2.820298 0.000000 6.686696 10.276007 8.620047 5.931063 7.050960 6.946414 6.734624 4.567019 8.255417 3.855244 7.276360 7.636031 2.464437 8.944832 8.737124 6.835821 2.820140 1.412578 2.443574 0.000000 7.692921 10.870036 9.015264 6.553130 7.777942 7.586690 7.552509 5.131551 8.955957 4.373398 8.127410 8.129919 2.852940 9.497386 9.640742 7.119841 2.450550 2.450302 1.413923 1.414837 0.000000 3.352603 4.009970 2.972335 2.157103 2.629196 1.114689 2.205744 2.875270 2.182001 4.282510 4.112253 2.532537 5.356323 2.808256 4.925172 3.090072 5.981824 6.120172 7.165267 7.280518 7.747677 0.000000 3.889870 4.006880 2.210107 1.030747 4.428888 2.063956 3.381595 2.094180 2.657022 2.682709 5.723048 4.793761 4.122155 2.648095 6.664224 4.990464 4.841059 5.107536 6.219773 6.428661 6.907139 2.460395 0.000000 4.148070 6.174039 4.405826 2.179590 3.797064 2.857851 3.403057 1.120674 4.299987 2.184242 4.904523 3.912948 2.768303 4.783317 6.251090 3.361963 3.247324 3.691453 4.391304 4.729198 5.024314 2.774754 2.556082 0.000000 2.849094 6.325477 5.022142 2.106794 3.209200 2.755290 2.585739 1.106263 4.116573 2.174374 3.961111 3.977100 2.763797 5.029378 5.310317 3.817434 3.852635 3.044719 4.856676 4.241817 5.020796 3.241286 2.986415 1.790227 0.000000 3.200463 2.519130 3.247197 3.439200 3.428242 2.207921 2.690700 4.688325 1.105240 5.905812 4.528166 3.853431 7.196515 2.135066 4.581701 5.086402 8.088213 7.762612 9.330423 9.047808 9.765872 2.564042 3.698552 5.044489 4.825219 0.000000 2.635707 2.773000 3.098758 2.660053 3.936342 2.155974 2.683002 4.015453 1.107334 4.906051 4.920664 4.770946 6.290874 2.144388 5.215011 5.758947 7.345232 6.787779 8.626072 8.154176 8.987137 3.078451 2.952123 4.718975 4.167681 1.775187 0.000000 5.282817 6.409723 4.424152 2.727311 5.859658 4.139513 4.984796 2.178489 5.062502 1.108269 6.916021 6.243483 2.168804 5.098900 8.160794 5.880446 2.689715 3.434095 4.089988 4.613785 4.879783 4.436791 2.494693 2.529190 3.086023 6.095563 5.136864 0.000000 4.319561 6.539595 5.023737 2.652244 5.470869 4.046210 4.443299 2.155608 4.887510 1.105530 6.258065 6.255660 2.178451 5.313387 7.440052 6.125435 3.406214 2.743375 4.596404 4.126681 4.888205 4.717278 2.921104 3.080995 2.497818 5.892831 4.619788 1.782264 0.000000 3.728008 7.849735 7.475564 5.419439 2.108655 4.604358 3.303888 5.143415 5.611960 6.498918 1.106075 2.588328 6.759739 6.953795 2.193953 3.029614 7.546945 6.588690 8.114652 7.229381 7.971001 4.620108 6.336273 5.102322 4.345494 5.412071 5.893997 7.308817 6.777415 0.000000 2.357908 7.262353 6.994877 4.669187 2.103080 4.062742 2.539229 4.519317 4.926990 5.716421 1.102529 3.382650 6.118296 6.383251 2.175864 4.017072 7.173367 5.808178 7.852796 6.625163 7.610861 4.509556 5.675709 4.870252 3.582281 4.888581 4.885609 6.623001 5.721985 1.792280 0.000000 4.358328 6.650029 6.359813 5.207434 2.094821 4.013582 3.359704 5.303644 4.824530 6.840665 2.564494 1.106836 7.392044 5.873360 2.996971 2.179238 7.970595 7.675949 8.745116 8.476292 8.982781 3.531444 5.856266 4.991977 4.960413 4.402071 5.510760 7.344004 7.293705 2.433060 3.612729 0.000000 3.986024 5.161454 4.662785 3.956422 2.131507 2.708776 2.756502 4.328928 3.487885 5.855547 3.394109 1.103282 6.654218 4.291927 3.982927 2.186171 7.194038 7.221425 8.173988 8.197478 8.637359 1.954535 4.403457 3.999628 4.331645 3.225033 4.377245 6.153654 6.345979 3.637641 4.211891 1.765815 0.000000 4.110490 7.049955 7.425863 6.178466 2.797254 4.921233 3.754377 6.497734 5.255200 7.962047 2.205116 3.138817 8.607328 6.579537 1.106003 4.417358 9.483345 8.604982 10.269741 9.461997 10.262741 4.946504 6.969156 6.578227 5.903897 4.580064 5.560336 8.624110 8.094617 2.573402 3.106690 2.497186 3.649159 0.000000 2.931303 6.454644 6.981729 5.539672 2.799706 4.443449 3.117105 6.002716 4.566451 7.318243 2.182429 3.833839 8.080408 6.024254 1.103021 5.136792 9.156095 7.978931 10.022515 8.956377 9.935049 4.869818 6.388450 6.386620 5.343381 4.017140 4.523275 8.039763 7.215712 3.103527 2.496783 3.674742 4.253730 1.795103 0.000000 4.142047 8.134356 8.446523 6.707850 3.470572 5.704351 4.249685 6.833963 6.137628 8.143054 2.187459 4.272886 8.621524 7.597536 1.105516 5.281477 9.620903 8.327560 10.277171 9.074170 10.027732 5.977857 7.631090 7.076002 6.010439 5.639478 6.163755 8.972198 8.134835 2.524002 2.530651 3.820302 5.006882 1.788276 1.789382 0.000000 4.759317 7.886157 6.875611 4.971491 2.788732 4.421111 3.839471 4.345333 5.786435 5.664280 3.142097 2.197800 5.728859 6.760966 4.418933 1.104771 6.091190 5.915676 6.597246 6.434996 6.760862 3.975910 5.670486 3.771485 3.908567 5.836586 6.365414 6.269002 6.327142 2.516660 3.682214 2.555562 3.108653 4.449601 5.174077 4.984979 0.000000 4.464601 6.676170 5.338279 3.665578 2.847893 3.300470 3.360109 3.116778 4.741555 4.458140 3.887806 2.197132 4.775209 5.443190 5.168963 1.103962 5.056270 5.359358 5.843257 6.107630 6.329123 2.673725 4.166372 2.326257 3.121889 5.016232 5.435739 4.841641 5.245302 3.729266 4.320672 3.103515 2.542434 5.202597 5.631605 5.976755 1.785049 0.000000 5.605527 7.438829 6.389986 5.237001 3.478580 4.518833 4.437766 4.884896 5.722461 6.245912 4.270979 2.188939 6.508281 6.392083 5.254884 1.105770 6.655295 7.026359 7.288457 7.629365 7.753917 3.686400 5.675804 4.091954 4.825402 5.684016 6.550341 6.573053 7.025777 3.830051 5.027305 2.497812 2.531551 4.951092 5.923374 5.995280 1.789183 1.791898 0.000000 6.979437 8.476654 6.317714 4.681846 6.952387 5.836930 6.495012 3.582626 7.049278 2.767021 7.892534 7.009804 2.177401 7.114015 9.327086 6.108938 1.097540 3.433083 2.178138 3.917656 3.442880 5.785036 4.563108 3.208580 4.239120 7.964112 7.311294 2.465526 3.715798 7.950031 7.668463 8.045320 7.082362 9.723341 9.469800 10.049152 6.310951 5.038106 6.579338 0.000000 4.835667 8.611457 7.246513 4.418635 5.744192 5.436589 5.137072 3.335022 6.562312 2.748025 5.995261 6.640922 2.177977 7.369584 7.323070 6.260304 3.432520 1.097429 3.917704 2.177128 3.442926 6.036412 5.052862 3.972026 2.835743 7.363588 6.277828 3.766707 2.557448 6.251353 5.219403 7.517464 7.131259 8.139043 7.331426 7.722908 6.006179 5.567776 7.233615 4.340418 0.000000 8.628231 10.871926 8.762908 6.838878 8.425471 7.889090 8.219706 5.505616 9.243263 4.739490 9.068978 8.453435 3.454167 9.487133 10.597165 7.282802 2.178662 3.916516 1.096238 3.438616 2.179532 7.810798 6.915803 5.075644 5.782746 10.086145 9.469469 4.785001 5.538212 8.882930 8.766188 9.360606 8.764012 11.045694 10.911553 11.138168 7.153239 6.368258 7.674531 2.505008 5.013915 0.000000 7.005717 10.976967 9.454885 6.660794 7.458774 7.597096 7.193501 5.347354 8.876603 4.727749 7.474580 8.150318 3.454042 9.680039 8.882292 7.411221 3.916296 2.177224 3.438301 1.096181 2.180129 7.999059 7.248229 5.590409 4.847381 9.618147 8.694728 5.568541 4.835869 7.400131 6.726457 8.911086 8.804054 9.678826 9.115342 9.092303 6.886504 6.796259 8.243994 5.013803 2.504015 4.346633 0.000000 8.646901 11.948403 10.086393 7.624881 8.646315 8.614931 8.513644 6.188884 10.009025 5.469346 8.895999 8.956889 3.948903 10.571961 10.410315 7.869839 3.444833 3.444418 2.182047 2.183012 1.095969 8.741915 7.990284 6.028492 6.025078 10.792188 10.046714 5.956308 5.964380 8.646876 8.376272 9.750885 9.519783 11.032180 10.766293 10.724339 7.418601 7.145016 8.445545 4.348944 4.348912 2.513860 2.514689 0.000000 6.156026 0.996208 2.384661 4.926705 6.644670 4.517210 5.736704 6.340035 3.270204 7.013898 7.907721 6.766423 8.493832 1.967475 8.053205 7.643413 9.145149 9.420201 10.539339 10.778172 11.290263 4.641576 4.384967 6.646341 6.974317 3.472862 3.642507 6.656430 6.969797 8.727473 8.181281 7.430379 5.857465 7.979637 7.441329 9.106585 8.581240 7.254354 8.010979 8.680853 9.188592 11.133968 11.534170 12.371926 0.000000 C16H24N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:15,16,11,12,21,19,20,17,18,10,8,9,13,6,14,7,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,20.1,21.1/rA:45O1OO1NNCC3CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4;s6;s8;s5;s5;s10;s2s3s9;s11;s12;s13;s13;s17;s18;s19s20;s6;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3421426 0.1594215 0.1253967 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= 15225 NPrTT= 76758 LenC2= 13055 LenP2D= 40378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.13D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 250 250 250 251 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -957.555876838983 -957.417009352196 0.138867486787 -957.835394826778 -0.418385474582 -957.638407115499 0.196987711280 -958.002647542672 -0.364240427174 -958.039808783505 -0.037161240833 -958.042121336953 -0.002312553449 -958.043523575933 -0.001402238980 -958.043586806319 -0.000063230386 -958.043602806883 -0.000016000564 -958.043711192235 -0.000108385352 -958.043711111026 0.000000081209 -958.043711556998 -0.000000445972 -958.043711698126 -0.000000141128 -958.043711760065 -0.000000061939 -958.043711761661 -0.000000001597 -958.043711761822 -0.000000000161 -958.043711761853 -0.000000000031 -958.043711761843 0.000000000010 -958.043711762 19 9.532627437279e+02 -5.565363355003e+03 1.988313907787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864205. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.65D+02 7.93D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.17D+02 3.37D+00. 135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.30D-01 4.57D-02. 135 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 7.49D-05 7.73D-04. 75 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.18D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.00D-12 7.21D-08. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 4.50D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 622 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.484 -17.107 192.005 -15.168 -11.790 169.350 339.057 -33.544 312.592 -37.455 -33.461 341.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4377.600S 2017-11-14T13:18:12.000+01:00 -18.81871 -18.77715 -18.72451 -14.03327 -13.97339 -10.04853 -9.99276 -9.94801 -9.94540 -9.93216 -9.92059 -9.91386 -9.90809 -9.90064 -9.90017 -9.89948 -9.89888 -9.89802 -9.89665 -9.89119 -9.88936 -1.02595 -0.94500 -0.94064 -0.85181 -0.82354 -0.77056 -0.72566 -0.70440 -0.69506 -0.67893 -0.66671 -0.64352 -0.61527 -0.58858 -0.57790 -0.55214 -0.54022 -0.53846 -0.51304 -0.48322 -0.46958 -0.45491 -0.44638 -0.44440 -0.42682 -0.42283 -0.41739 -0.40710 -0.40421 -0.39831 -0.39059 -0.38511 -0.37896 -0.37336 -0.36541 -0.35924 -0.35465 -0.34700 -0.34430 -0.34022 -0.33563 -0.33095 -0.32672 -0.32302 -0.31572 -0.31049 -0.30496 -0.30173 -0.29740 -0.28772 -0.28506 -0.28375 -0.24356 -0.21929 -0.21147 -0.20495 -0.19504 -0.16489 -0.06135 -0.03159 -0.02992 -0.02500 0.03274 0.06272 0.06822 0.08752 0.09033 0.09299 0.09577 0.09892 0.10106 0.10680 0.11297 0.11881 0.12532 0.12959 0.13494 0.13866 0.14429 0.14737 0.14979 0.15497 0.15710 0.15893 0.16469 0.16965 0.17288 0.17717 0.17886 0.18288 0.18553 0.19584 0.19783 0.20437 0.20798 0.21481 0.22202 0.22338 0.22954 0.23857 0.24055 0.24458 0.25455 0.25883 0.26978 0.27414 0.28201 0.28319 0.28466 0.28977 0.29626 0.30055 0.31319 0.32076 0.32781 0.33584 0.33745 0.34719 0.35485 0.36201 0.36293 0.36983 0.37578 0.37666 0.38193 0.38591 0.39666 0.40419 0.40711 0.40997 0.41229 0.41754 0.42463 0.43662 0.44355 0.44853 0.45514 0.46092 0.46837 0.47944 0.48448 0.49174 0.49716 0.51761 0.53196 0.53729 0.54859 0.56209 0.56862 0.57798 0.59347 0.60682 0.61594 0.63077 0.63703 0.64916 0.66866 0.67674 0.69994 0.70790 0.72034 0.75355 0.76046 0.77178 0.78218 0.79256 0.80930 0.82274 0.84745 0.87320 0.87980 0.88630 0.88905 0.90410 0.90555 0.91884 0.92908 0.93256 0.94345 0.94519 0.96279 0.98490 0.99440 1.01072 1.01979 1.02993 1.03992 1.04997 1.07315 1.07747 1.08396 1.09464 1.10266 1.10615 1.11603 1.13906 1.15547 1.15843 1.17426 1.18996 1.20548 1.23057 1.24068 1.24882 1.29477 1.34000 1.36270 1.38472 1.40801 1.43746 1.49182 1.50348 1.55747 1.60189 1.68294 1.79849 22.32601 22.37614 22.47696 22.51023 22.52803 22.53847 22.56010 22.59245 22.61213 22.62225 22.64312 22.65458 22.66390 22.68201 22.68578 22.78351 31.51850 31.54707 41.44532 41.51759 41.60776 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 O O O N N 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 -0.267636 -0.409462 -0.256001 -0.326993 -0.126833 -0.148582 0.199278 -0.361635 -0.530750 -0.583872 -0.347909 -0.381519 0.492567 0.193510 -0.664293 -0.644711 -0.424203 -0.403544 -0.226540 -0.231202 -0.245161 0.207916 0.290805 0.184751 0.243014 0.248836 0.309264 0.199929 0.234269 0.205785 0.259947 0.222153 0.221973 0.202707 0.254165 0.218304 0.220275 0.232744 0.217987 0.231122 0.240450 0.222087 0.223079 0.225731 0.378198 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 O O O N N C C C C C C C C C C C C C C C C -0.267636 -0.031264 -0.256001 -0.036187 -0.126833 0.059334 0.199278 0.066130 0.027350 -0.149674 0.117823 0.062607 0.492567 0.193510 0.010883 0.026296 -0.193081 -0.163094 -0.004453 -0.008123 -0.019430 0.00000 7.01330904e-01 7.24963104e-01 1.48690721e+00 2.20484100e+02 -1.71069083e+01 1.92004879e+02 -1.51683338e+01 -1.17901217e+01 1.69349533e+02 -10.8505 -4.0542 0.0004 0.0004 0.0005 6.6606 11.8124 18.0669 24.4057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3237 17.9173 24.0800 26.6294 39.4150 47.3599 55.7862 70.4758 76.1099 77.5249 118.0181 130.7647 135.1964 147.1187 200.0705 217.7349 226.3127 236.5510 257.1001 279.1111 314.0015 332.6706 359.2627 365.6850 403.7972 415.9673 425.9156 481.7749 506.2341 527.0557 534.1070 569.9155 595.4162 618.2617 618.5094 655.9076 671.3597 701.2068 705.4412 757.4008 770.5670 776.5714 792.9006 808.8055 816.4215 854.4148 871.9966 879.8856 918.2365 929.2610 948.5028 976.0608 989.8825 992.5343 1009.5722 1018.3603 1026.2062 1033.5930 1040.5826 1070.3705 1076.5692 1079.6451 1081.6516 1096.2635 1104.2653 1130.2924 1159.8019 1171.0190 1179.8645 1186.3223 1200.8153 1206.5655 1217.4525 1242.1547 1251.1133 1277.4688 1282.5728 1294.3992 1300.6875 1321.5926 1327.3334 1339.8989 1357.4946 1361.8825 1368.4902 1382.9670 1385.2846 1389.1739 1408.3354 1418.5535 1440.4265 1453.4811 1465.8503 1470.4371 1474.2144 1476.6442 1478.1113 1483.1934 1484.7109 1488.4281 1495.8668 1580.5718 1593.2918 1614.7097 1652.4115 2842.9242 2902.1693 2983.1378 2983.4891 2984.1999 2998.3892 3004.4161 3009.1669 3018.1934 3054.6618 3055.6302 3065.9624 3068.1397 3082.7481 3085.7986 3091.9349 3102.8924 3113.6052 3115.5108 3130.1708 3141.8741 3160.4119 3424.4012 3508.9551 3.7250 4.5605 4.5252 4.7482 5.1958 5.6910 2.8220 3.0410 2.9022 4.4757 3.4492 3.4229 2.2974 4.9343 1.1381 1.2514 5.1171 4.9643 2.8196 2.8448 2.7708 2.5461 4.4242 3.3658 2.8281 3.8926 2.6281 1.9539 2.9594 3.4304 3.2213 3.7199 3.4262 2.7464 5.2236 1.7699 1.7242 5.8070 1.7471 1.9396 1.5363 1.1758 2.0998 1.2636 3.0145 1.2468 2.6401 3.4991 1.4641 2.1422 2.3196 1.3854 6.2396 1.3124 2.4597 2.0371 2.3280 3.3683 2.4327 2.0469 2.3104 1.9986 1.8534 1.8257 1.6779 2.0459 3.0161 1.0597 1.2821 1.1157 1.3616 2.9519 2.3892 1.4441 1.5576 1.2860 1.1974 1.3624 1.3796 1.3707 1.2510 1.2847 1.2831 1.6126 1.5995 7.4479 1.2183 1.2112 2.2593 1.0968 2.1846 1.1078 1.0459 1.0442 1.1055 1.3008 1.0870 1.0603 2.1508 1.1102 1.0961 6.0188 6.0744 6.1954 7.2679 1.0708 1.0804 1.0363 1.0627 1.0358 1.0645 1.0608 1.0630 1.0852 1.1010 1.0982 1.0984 1.0993 1.0991 1.0988 1.1014 1.1022 1.0861 1.0872 1.0911 1.0960 1.1015 1.0742 1.0639 0.0001 0.0009 0.0015 0.0020 0.0048 0.0075 0.0052 0.0089 0.0099 0.0158 0.0283 0.0345 0.0247 0.0629 0.0268 0.0350 0.1544 0.1637 0.1098 0.1306 0.1610 0.1660 0.3364 0.2652 0.2717 0.3968 0.2809 0.2672 0.4468 0.5614 0.5414 0.7119 0.7157 0.6185 1.1774 0.4486 0.4579 1.6823 0.5123 0.6556 0.5375 0.4178 0.7778 0.4870 1.1838 0.5363 1.1828 1.5961 0.7273 1.0899 1.2295 0.7776 3.6023 0.7618 1.4771 1.2447 1.4445 2.1201 1.5520 1.3817 1.5777 1.3726 1.2776 1.2927 1.2055 1.5400 2.3904 0.8561 1.0516 0.9252 1.1568 2.5319 2.0864 1.3128 1.4365 1.2365 1.1605 1.3449 1.3751 1.4105 1.2986 1.3589 1.3931 1.7622 1.7649 8.3928 1.3774 1.3771 2.6401 1.3004 2.6705 1.3788 1.3241 1.3303 1.4156 1.6711 1.3993 1.3743 2.7934 1.4491 1.4451 8.8591 9.0854 9.5172 11.6922 5.0991 5.3616 5.4333 5.5730 5.4349 5.6387 5.6416 5.6712 5.8247 6.0528 6.0413 6.0833 6.0971 6.1540 6.1646 6.2035 6.2524 6.2038 6.2176 6.2987 6.3741 6.4822 7.4217 7.7179 1.6002 0.4110 0.4201 0.1523 0.4631 0.2290 0.0445 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