Gaussian 09 GINC-KIMIK2073 CBGUSER 000280981 EM64L-G09RevD.01 27-Apr-2018 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 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,13,8,9,10,6,7,12,11,5,4,3,2,1/E:(1,2)(4,5,6)(7,8)/CRV:11.3,15.1/rA:42O1NCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s2;s11;s11;s12;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7678.inp" -scrdir="/scratch/" chk=000280981.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 000280981 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 5 11 32 4 5 6 7 8 9 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 13 31 14 15 33 34 35 36 37 38 39 40 41 42 1.2892 1.3904 1.4805 1.0202 1.6099 1.5634 1.5555 1.5568 1.555 1.5553 1.5552 1.1072 1.1031 1.1069 1.1006 1.105 1.1064 1.1061 1.1045 1.1064 1.1047 1.1057 1.1061 1.105 1.1069 1.1024 1.5616 1.548 1.1058 1.5489 1.5458 1.1106 1.1039 1.1061 1.1057 1.1053 1.1051 1.1081 1.1055 1.1058 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 4 4 4 5 5 6 3 3 3 8 8 9 1 1 2 3 3 3 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 2 2 12 12 13 11 11 11 14 14 15 11 11 11 34 34 35 12 12 12 37 37 38 12 12 12 40 40 41 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 32 32 5 6 7 6 7 7 8 9 10 9 10 10 2 3 3 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 31 13 31 31 14 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 122.8699 118.9952 117.7626 108.8272 110.7708 111.3294 112.0811 106.0064 107.7459 110.4276 110.6798 111.3697 108.2055 108.0413 108.0031 121.2451 121.4991 117.253 113.248 110.0511 110.8699 106.8795 108.8284 106.6801 110.7771 111.041 110.1886 109.1955 107.7804 107.7512 109.7094 111.2073 112.3562 107.6309 107.4359 108.3177 112.359 112.0973 109.0735 108.3054 107.4566 107.3241 111.4981 109.3603 111.2122 107.5215 108.2093 108.9351 111.9939 110.1685 104.7415 113.0722 108.1665 108.27 113.4502 111.2994 105.3749 110.7619 107.5588 108.0425 110.037 111.9392 110.5944 108.0743 108.1458 107.9281 110.2773 112.2819 111.4429 107.5087 106.7414 108.3532 111.2259 110.9334 110.7916 108.1391 107.702 107.9099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 32 32 5 5 5 32 32 32 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 2 2 2 13 13 13 31 31 31 2 2 2 12 12 12 31 31 31 11 11 11 15 15 15 33 33 33 11 11 11 14 14 14 33 33 33 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 5 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 1 3 1 3 12 13 31 12 13 31 8 9 10 8 9 10 8 9 10 1 2 1 2 1 2 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 14 15 33 14 15 33 14 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 4.2857 -175.1031 177.119 -2.2699 -130.019 103.2103 -13.0204 57.0644 -69.7062 174.0631 49.7415 169.539 -70.2994 -73.907 45.8906 166.0522 166.2218 -73.9807 46.1809 70.5057 -110.107 -166.6299 12.7573 -49.3355 130.0517 52.0111 -67.5402 174.6748 -69.7468 170.7018 52.9168 174.0048 54.4535 -63.3315 -68.4923 53.0238 172.3314 49.7 171.2161 -69.4763 169.8605 -68.6235 50.6842 174.0218 -67.0241 54.5834 52.7436 171.6977 -66.6948 -63.9555 54.9986 176.6061 -69.2388 53.0063 171.7201 51.8833 174.1284 -67.1579 168.607 -69.1479 49.5659 -69.2759 171.9494 51.5968 169.2831 50.5084 -69.8441 52.4529 -66.3218 173.3256 -59.5991 66.1224 -177.0074 65.586 -168.6926 -51.8223 -174.5197 -48.7982 68.072 -59.6812 60.5123 -179.0989 174.1535 -65.653 54.7358 54.3185 174.512 -65.0992 -176.5926 -56.7249 65.0461 57.4001 177.2678 -60.9612 -60.4641 59.4036 -178.8253 54.308 174.7162 -65.4534 -178.4926 -58.0843 61.746 -60.9241 59.4842 179.3145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 9829 LenP2D= 32047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.56D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00167 0.00197 0.00220 0.00229 0.00230 0.00259 0.00268 0.00412 0.00431 0.00828 0.01062 0.01289 0.01903 0.03191 0.03525 0.04175 0.04454 0.04592 0.04732 0.04797 0.04908 0.05062 0.05177 0.05212 0.05257 0.05301 0.05336 0.05376 0.05407 0.05415 0.05441 0.05489 0.05537 0.05553 0.05573 0.05597 0.05627 0.05660 0.05985 0.06148 0.06915 0.08055 0.13253 0.14095 0.14984 0.15307 0.15515 0.15734 0.15847 0.15867 0.15944 0.15963 0.15988 0.15995 0.15998 0.16000 0.16000 0.16002 0.16003 0.16004 0.16005 0.16013 0.16027 0.16036 0.16109 0.16165 0.16258 0.16392 0.16588 0.16760 0.17202 0.17532 0.18070 0.19061 0.20865 0.22961 0.23236 0.26469 0.26856 0.26971 0.27139 0.27496 0.27720 0.27845 0.28174 0.28362 0.30569 0.31544 0.32541 0.32743 0.32857 0.32935 0.32953 0.32962 0.32992 0.33001 0.33019 0.33025 0.33043 0.33054 0.33059 0.33074 0.33083 0.33104 0.33121 0.33147 0.33215 0.33233 0.33255 0.33277 0.33561 0.33893 0.34278 0.34368 0.35258 0.39706 0.44753 0.47190 0.52593 RFO step: Lambda=-2.01624868D-08. 1 2 3 0.00260920 0.00000245 0.00000000 0.00000122 0.00000002 0.00000002 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 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 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 2.40979 2.61435 2.79801 1.92729 3.04307 2.95038 2.93927 2.94122 2.93941 2.93903 2.93898 2.09243 2.08418 2.09127 2.07981 2.08794 2.09073 2.09016 2.08742 2.09101 2.08764 2.08920 2.09050 2.08803 2.09159 2.08371 2.94752 2.92572 2.09082 2.92869 2.92297 2.09759 2.08553 2.08882 2.08994 2.08854 2.08783 2.09508 2.08937 2.08972 2.09013 2.13512 2.08397 2.06013 1.89781 1.93386 1.94505 1.95441 1.85285 1.87878 1.92843 1.93146 1.94199 1.88814 1.88594 1.88614 2.10726 2.12338 2.05255 1.97894 1.91921 1.93480 1.86370 1.89729 1.86517 1.93419 1.93889 1.92213 1.90699 1.87945 1.88043 1.91418 1.94341 1.96005 1.87973 1.87395 1.88948 1.96029 1.95599 1.90470 1.89041 1.87538 1.87340 1.94500 1.90992 1.94185 1.87635 1.88751 1.90155 1.94203 1.92721 1.83920 1.98057 1.89059 1.87714 1.98442 1.94145 1.83860 1.93305 1.87439 1.88567 1.91358 1.95246 1.93112 1.88893 1.88741 1.88866 1.92286 1.95941 1.95091 1.87791 1.85906 1.88946 1.94017 1.93708 1.93637 1.88551 1.87860 1.88376 0.05003 -3.08919 3.09405 -0.04517 -2.51794 1.54953 -0.47259 0.71995 -1.49576 2.76531 0.87503 2.96593 -1.21997 -1.28010 0.81080 2.90808 2.91146 -1.28083 0.81645 1.27392 -1.87007 -2.86647 0.27273 -0.82071 2.31848 0.89653 -1.18836 3.03619 -1.22567 2.97262 0.91398 3.02737 0.94248 -1.11615 -1.19974 0.92371 3.00568 0.86389 2.98734 -1.21388 2.95955 -1.20019 0.88178 3.05153 -1.15286 0.96940 0.93474 3.01354 -1.14739 -1.10330 0.97550 3.09776 -1.19818 0.93465 3.00726 0.91673 3.04957 -1.16101 2.95464 -1.19571 0.87689 -1.21157 2.99876 0.89653 2.95163 0.87878 -1.22345 0.91230 -1.16056 3.02040 -1.03443 1.16224 -3.08208 1.15180 -2.93472 -0.89585 -3.04827 -0.85161 1.18726 -1.02982 1.06584 -3.11009 3.05922 -1.12830 0.97895 0.96844 3.06410 -1.11184 -3.02600 -0.93343 1.19379 1.05608 -3.13453 -1.00731 -0.99923 1.09334 -3.06263 0.99622 3.09527 -1.09362 -3.06210 -0.96306 1.13124 -1.01369 1.08535 -3.10354 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 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0.00051 0.00068 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00001 -0.00018 -0.00016 -0.00014 -0.00018 -0.00015 -0.00014 -0.00023 -0.00021 -0.00020 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 0.00011 0.00011 0.00012 0.00014 0.00014 0.00015 0.00013 0.00012 0.00014 -0.00005 -0.00007 -0.00007 -0.00010 -0.00011 -0.00012 -0.00008 -0.00009 -0.00010 0.00015 0.00015 0.00015 0.00017 0.00017 0.00017 0.00013 0.00013 0.00013 0.00031 0.00034 0.00034 0.00030 0.00034 0.00033 0.00031 0.00035 0.00034 0.00038 0.00040 0.00037 0.00035 0.00037 0.00034 0.00037 0.00039 0.00036 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 -0.00005 -0.00007 -0.00005 -0.00005 0.00010 -0.00001 0.00000 -0.00004 0.00013 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00005 -0.00011 0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00008 0.00007 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00006 -0.00009 -0.00005 -0.00001 0.00001 0.00003 0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00019 0.00001 -0.00018 -0.00011 -0.00006 0.00014 -0.00005 0.00001 0.00001 0.00000 0.00004 0.00000 0.00007 0.00006 -0.00005 0.00000 0.00000 -0.00009 0.00007 -0.00004 -0.00012 -0.00005 0.00008 0.00007 -0.00001 0.00002 -0.00006 0.00003 0.00004 -0.00001 0.00025 0.00031 -0.00014 -0.00007 0.00342 0.00341 0.00333 0.00381 0.00380 0.00372 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00005 -0.00013 -0.00013 -0.00013 -0.00043 -0.00050 -0.00041 -0.00048 -0.00035 -0.00042 0.00023 0.00023 0.00027 0.00023 0.00023 0.00027 0.00026 0.00026 0.00030 -0.00004 -0.00008 -0.00007 -0.00012 -0.00016 -0.00015 -0.00009 -0.00012 -0.00011 -0.00030 -0.00036 -0.00035 -0.00029 -0.00035 -0.00034 -0.00029 -0.00035 -0.00033 0.00011 0.00012 0.00012 0.00012 0.00013 0.00013 0.00011 0.00011 0.00012 -0.00014 -0.00017 -0.00012 -0.00017 -0.00019 -0.00014 -0.00016 -0.00018 -0.00014 0.00019 0.00015 0.00017 0.00027 0.00023 0.00025 0.00034 0.00030 0.00032 0.00038 0.00047 0.00036 0.00020 0.00030 0.00019 0.00025 0.00035 0.00024 -0.00036 -0.00040 -0.00043 -0.00033 -0.00037 -0.00040 -0.00036 -0.00040 -0.00043 -0.00068 -0.00065 -0.00069 -0.00074 -0.00071 -0.00075 -0.00070 -0.00066 -0.00070 2.40974 2.61445 2.79801 1.92729 3.04303 2.95051 2.93925 2.94122 2.93941 2.93903 2.93898 2.09243 2.08418 2.09129 2.07982 2.08794 2.09073 2.09016 2.08741 2.09101 2.08764 2.08921 2.09049 2.08803 2.09160 2.08371 2.94762 2.92570 2.09083 2.92867 2.92294 2.09760 2.08553 2.08886 2.08993 2.08854 2.08785 2.09504 2.08936 2.08971 2.09012 2.13517 2.08386 2.06015 1.89780 1.93387 1.94502 1.95445 1.85278 1.87885 1.92845 1.93144 1.94200 1.88814 1.88593 1.88614 2.10729 2.12344 2.05246 1.97889 1.91920 1.93481 1.86373 1.89734 1.86514 1.93420 1.93888 1.92214 1.90696 1.87946 1.88044 1.91417 1.94337 1.96008 1.87970 1.87398 1.88950 1.96028 1.95601 1.90468 1.89040 1.87539 1.87340 1.94502 1.90991 1.94186 1.87636 1.88751 1.90151 1.94223 1.92722 1.83902 1.98046 1.89052 1.87729 1.98437 1.94146 1.83860 1.93305 1.87442 1.88567 1.91365 1.95252 1.93107 1.88894 1.88741 1.88857 1.92293 1.95937 1.95079 1.87786 1.85914 1.88953 1.94016 1.93710 1.93631 1.88553 1.87864 1.88375 0.05027 -3.08888 3.09391 -0.04525 -2.51453 1.55294 -0.46925 0.72376 -1.49196 2.76903 0.87502 2.96592 -1.21999 -1.28014 0.81076 2.90803 2.91133 -1.28096 0.81632 1.27349 -1.87057 -2.86688 0.27225 -0.82107 2.31806 0.89677 -1.18813 3.03646 -1.22544 2.97285 0.91425 3.02763 0.94274 -1.11586 -1.19978 0.92364 3.00561 0.86377 2.98718 -1.21403 2.95946 -1.20031 0.88167 3.05123 -1.15322 0.96905 0.93445 3.01319 -1.14772 -1.10359 0.97515 3.09743 -1.19807 0.93477 3.00737 0.91686 3.04969 -1.16088 2.95475 -1.19560 0.87701 -1.21171 2.99859 0.89641 2.95146 0.87859 -1.22359 0.91214 -1.16074 3.02027 -1.03424 1.16239 -3.08191 1.15207 -2.93449 -0.89561 -3.04793 -0.85131 1.18758 -1.02944 1.06631 -3.10973 3.05943 -1.12801 0.97913 0.96869 3.06444 -1.11160 -3.02636 -0.93383 1.19335 1.05575 -3.13490 -1.00772 -0.99959 1.09294 -3.06306 0.99554 3.09462 -1.09431 -3.06285 -0.96377 1.13049 -1.01439 1.08469 -3.10424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.009697 0.002609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.712235e-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 1 2 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 5 11 32 4 5 6 7 8 9 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 13 31 14 15 33 34 35 36 37 38 39 40 41 42 1.2752 1.3835 1.4806 1.0199 1.6103 1.5613 1.5554 1.5564 1.5555 1.5553 1.5552 1.1073 1.1029 1.1067 1.1006 1.1049 1.1064 1.1061 1.1046 1.1065 1.1047 1.1056 1.1062 1.1049 1.1068 1.1027 1.5598 1.5482 1.1064 1.5498 1.5468 1.11 1.1036 1.1054 1.106 1.1052 1.1048 1.1087 1.1056 1.1058 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 4 4 4 5 5 6 3 3 3 8 8 9 1 1 2 3 3 3 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 2 2 12 12 13 11 11 11 14 14 15 11 11 11 34 34 35 12 12 12 37 37 38 12 12 12 40 40 41 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 32 32 5 6 7 6 7 7 8 9 10 9 10 10 2 3 3 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 31 13 31 31 14 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 122.3332 119.4028 118.0365 108.7367 110.8021 111.4429 111.9797 106.1607 107.646 110.4909 110.6643 111.268 108.1824 108.0562 108.0677 120.7371 121.6605 117.6023 113.3848 109.9626 110.856 106.782 108.7067 106.8665 110.8212 111.0903 110.1299 109.2622 107.6844 107.7406 109.6744 111.3493 112.3027 107.7003 107.3694 108.2594 112.3165 112.0699 109.1311 108.3123 107.4514 107.3379 111.44 109.4305 111.2601 107.507 108.1463 108.9507 111.2704 110.4209 105.3785 113.4784 108.3226 107.5524 113.6987 111.2367 105.3438 110.7558 107.3944 108.0408 109.6399 111.8677 110.645 108.2279 108.1404 108.2121 110.1717 112.266 111.7788 107.5961 106.516 108.258 111.1638 110.9865 110.9459 108.0316 107.6357 107.9312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 32 32 5 5 5 32 32 32 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 2 2 2 13 13 13 31 31 31 2 2 2 12 12 12 31 31 31 11 11 11 15 15 15 33 33 33 11 11 11 14 14 14 33 33 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 5 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 1 3 1 3 12 13 31 12 13 31 8 9 10 8 9 10 8 9 10 1 2 1 2 1 2 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 14 15 33 14 15 33 14 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 2.8663 -176.9978 177.2759 -2.5882 -144.2674 88.7815 -27.0772 41.2502 -85.7009 158.4404 50.1356 169.9354 -69.8993 -73.3444 46.4554 166.6207 166.8143 -73.3859 46.7793 72.9902 -107.147 -164.2367 15.6261 -47.0234 132.8394 51.3675 -68.088 173.9608 -70.2259 170.3185 52.3674 173.4557 54.0002 -63.9509 -68.7399 52.9248 172.2127 49.4971 171.1618 -69.5503 169.5697 -68.7656 50.5223 174.8397 -66.0538 55.5428 53.5565 172.663 -65.7404 -63.2144 55.8922 177.4887 -68.6508 53.5515 172.3031 52.525 174.7273 -66.5211 169.2884 -68.5093 50.2423 -69.4179 171.8162 51.3676 169.116 50.3501 -70.0984 52.2709 -66.495 173.0564 -59.2682 66.5912 -176.5901 65.9932 -168.1473 -51.3286 -174.6529 -48.7935 68.0252 -59.0043 61.0682 -178.1952 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:14,15,13,8,9,10,6,7,12,11,5,4,3,2,1/E:(1,2)(4,5,6)(7,8)/CRV:11.3,15.1/rA:42O1NCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s2;s11;s11;s12;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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3.465194 2.187918 3.758572 3.752043 4.384332 3.828750 1.791697 0.000000 5.300726 5.588339 3.558694 2.184116 4.754018 4.014134 4.149679 2.796581 1.106246 2.657565 6.913224 7.534175 7.988523 7.860383 7.006510 4.066244 3.738289 5.096717 4.508292 3.744700 5.140409 2.516379 3.766549 3.266384 1.782478 1.781846 0.000000 3.608431 5.020409 2.948329 2.212680 3.715551 4.265204 2.730799 3.491669 2.709923 1.104941 6.123635 7.214839 6.925607 7.931281 6.970134 4.836925 4.318316 5.032388 2.358486 2.649393 3.811189 3.731659 3.803488 4.384755 3.783968 2.601948 2.873713 0.000000 4.021262 5.145964 3.567924 2.188405 4.073698 4.782629 4.046659 2.663326 2.798658 1.106824 6.141529 6.927890 7.262552 7.725191 6.310552 4.969657 4.980057 5.707597 3.798613 4.103292 5.130213 2.458195 2.925011 3.718594 3.754246 3.296820 2.484818 1.783746 0.000000 2.348802 3.990127 2.798188 2.208680 2.770753 4.301623 3.135229 2.854518 3.492807 1.102653 4.816778 5.859470 5.771398 6.814019 5.529652 4.678318 4.778368 4.969228 2.609202 3.630699 4.077853 3.268611 2.631233 3.853034 4.380869 3.824770 3.719125 1.787636 1.798218 0.000000 2.403476 2.070110 4.107453 4.789566 2.569816 4.813457 4.949295 4.450741 6.270188 5.085527 1.106416 2.177623 2.157393 3.533899 2.697579 4.824298 5.882284 4.741206 4.826056 5.995077 5.036280 5.357781 3.581996 4.613634 6.516450 6.787919 6.906630 5.820090 5.747750 4.315429 0.000000 3.219816 1.019880 2.654601 3.651408 2.083150 2.360571 3.878073 3.436547 4.652298 4.785068 2.156860 2.708418 2.995132 2.706916 3.280667 2.120782 3.444305 2.238108 4.438349 4.674529 3.862522 4.504764 3.292554 2.988289 4.465761 5.158671 5.532040 5.430298 5.535823 4.627870 2.968616 0.000000 4.815743 3.422476 5.912910 6.598011 4.573427 6.067610 6.970458 5.877608 7.910475 7.223140 2.140374 1.109997 2.713868 2.159281 2.165182 5.727491 7.162625 5.827898 7.084554 7.965400 6.901486 6.716322 5.089224 5.626211 7.854918 8.556389 8.560148 8.052378 7.774527 6.598231 2.500658 3.726066 0.000000 3.041400 2.730075 4.375322 5.669255 3.102536 4.804330 4.619499 5.887131 6.956577 6.056490 2.182552 3.541964 1.103615 4.206237 4.728571 5.191464 5.764124 4.232070 4.593773 5.697391 4.167570 6.942721 5.330680 5.934853 7.165672 7.138323 7.830439 6.432460 6.995082 5.385164 2.454776 3.377244 3.708844 0.000000 4.218603 2.780970 4.834346 6.157559 3.763139 4.713668 5.392787 6.135650 7.284552 6.921020 2.212155 2.916424 1.105356 2.939401 4.380088 4.834823 5.694311 3.977875 5.689335 6.375179 4.869587 7.213728 5.693324 5.855478 7.220417 7.565071 8.217463 7.400922 7.810114 6.426096 3.095726 2.918935 3.128338 1.789674 0.000000 4.257430 3.448639 5.678761 6.799056 4.276098 5.957887 6.220382 6.638164 8.141383 7.254930 2.197164 2.831455 1.105951 3.545828 4.193605 6.056845 7.003077 5.410205 6.220305 7.296480 5.848117 7.642118 5.928134 6.556855 8.239330 8.495054 8.953998 7.809435 8.063450 6.527682 2.525426 3.974005 2.487284 1.789167 1.791387 0.000000 6.177671 4.085577 6.318917 6.952562 5.442703 5.886498 7.584293 6.070046 7.915903 7.998964 3.549941 2.191950 4.143658 1.105208 2.799402 5.218340 6.852921 5.644885 8.027081 8.398666 7.485449 6.847282 5.632325 5.390766 7.519011 8.632270 8.594427 8.848762 8.492265 7.683963 4.354612 3.726402 2.475752 5.199652 3.894547 4.290796 0.000000 5.464970 3.356310 5.614724 6.618803 4.716601 5.130552 6.631327 6.119545 7.605031 7.656877 2.843062 2.218126 2.862831 1.104830 3.525364 4.744842 6.107297 4.599622 7.102096 7.494182 6.312584 7.079773 5.734654 5.519461 7.274633 8.126236 8.448272 8.345221 8.352784 7.308909 3.872609 3.004706 2.542284 3.872124 2.288748 3.171828 1.783369 0.000000 5.111983 2.835350 4.746019 5.445510 4.137624 4.151010 6.038899 4.733315 6.292402 6.643556 2.952138 2.214948 3.716588 1.108668 2.803164 3.463860 5.088827 3.961590 6.610945 6.768769 5.969393 5.603693 4.513226 3.969959 5.852280 6.955612 7.049507 7.420253 7.205850 6.481227 3.901060 2.178612 3.100624 4.575191 3.379760 4.309070 1.774063 1.793684 0.000000 4.219811 3.449193 5.328242 5.395638 4.125223 5.847461 6.573646 4.346296 6.748873 5.790539 2.802169 2.202228 4.183221 3.516850 1.105645 5.403919 6.874859 6.065801 6.551305 7.457842 6.905049 4.911753 3.376251 4.361479 6.838436 7.571404 7.123130 6.789153 6.047178 5.188085 2.475796 3.919245 2.503800 4.818259 4.846352 4.309307 3.794050 4.387003 3.843466 0.000000 5.545750 4.082837 6.093808 6.211147 5.100803 6.175814 7.487848 4.994884 7.341197 6.944274 3.530951 2.200126 4.775982 2.769066 1.105833 5.479270 7.169205 6.329007 7.692527 8.302010 7.727435 5.520640 4.289671 4.613725 7.160256 8.230360 7.751138 7.957248 7.176918 6.538609 3.724314 4.128151 2.528134 5.656561 5.093526 4.886836 2.564233 3.802005 3.087449 1.789481 0.000000 4.202067 2.781878 4.406055 4.430743 3.595976 4.576279 5.859823 3.239650 5.559943 5.251228 2.843766 2.199775 4.333032 2.846083 1.106049 3.912887 5.540678 4.906797 6.112537 6.606958 6.216818 3.879373 2.603434 2.890211 5.429565 6.446309 5.998838 6.253974 5.527804 4.963436 3.047154 2.829374 3.096001 4.991580 4.673757 4.815340 3.223100 3.856066 2.652639 1.785156 1.788670 0.000000 0.9251163 0.3507397 0.3251097 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= 201 201 201 201 201 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 9819 LenP2D= 32014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.45D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -640.205198064104 -640.216279413605 -0.011081349501 -640.500573447449 -0.284294033844 -639.364369067286 1.136204380163 -640.598183500928 -1.233814433642 -640.696639626734 -0.098456125806 -640.698980768024 -0.002341141290 -640.700417122597 -0.001436354573 -640.700434009927 -0.000016887330 -640.700740101866 -0.000306091939 -640.700740109419 -0.000000007553 -640.700740128287 -0.000000018868 -640.700740849047 -0.000000720760 -640.700740888452 -0.000000039405 -640.700740888998 -0.000000000546 -640.700740889129 -0.000000000131 -640.700740889123 0.000000000005 -640.700740889 17 6.371295333071e+02 -3.767316618287e+03 1.350168302097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 402653184 MDV= 183882750 LenX= 183882750 LenY= 183840693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.55388863e-01 1.28705576e+00 2.47639086e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 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 -0.002188797 0.016357292 0.003785667 0.003617867 -0.004199928 -0.000481117 -0.000379105 -0.000917702 -0.000304707 0.000054177 -0.000106684 -0.000178949 -0.001679535 -0.010996271 -0.002956527 -0.000070400 0.000009976 0.000022638 0.000042796 -0.000133792 0.000095066 0.000017121 -0.000021971 -0.000040691 0.000021449 0.000012800 0.000044862 -0.000000547 0.000026939 0.000012978 0.000041627 -0.000198761 0.000036972 -0.000018838 0.000046852 0.000000460 0.000043164 -0.000029956 0.000058516 -0.000043221 0.000001079 0.000001893 0.000055866 -0.000021366 0.000012026 0.000022019 0.000025604 -0.000011835 -0.000014773 -0.000072157 -0.000060633 0.000037812 0.000011032 0.000016299 -0.000040247 0.000076079 -0.000009457 0.000026597 0.000059517 0.000007406 0.000002812 -0.000009955 -0.000032520 0.000003927 -0.000000508 0.000012547 0.000007939 -0.000020655 0.000028217 -0.000013588 0.000024221 -0.000008075 0.000005430 0.000018144 0.000002215 0.000018143 -0.000006325 -0.000020368 -0.000040629 -0.000006335 0.000007560 0.000023913 0.000010419 0.000001259 -0.000014076 0.000010415 -0.000005949 -0.000061352 0.000006808 0.000052610 0.000071908 -0.000090870 -0.000072436 0.000352418 0.000064353 0.000010913 0.000046838 -0.000019864 -0.000032341 0.000009753 0.000039161 -0.000008879 -0.000035562 0.000026030 0.000001203 0.000044609 0.000001635 -0.000010740 -0.000041732 -0.000034832 0.000050909 0.000061675 0.000016803 0.000036140 0.000002857 0.000049463 -0.000084374 -0.000044080 0.000011146 -0.000011690 0.000017293 0.000037875 0.000020409 0.000036472 -0.000055707 0.000012524 0.016357292 0.001893114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -640.700704615679 -640.700837408406 -0.000132792727 -640.700834453593 0.000002954813 -640.700838117532 -0.000003663939 -640.701064364500 -0.000226246969 -640.701065045953 -0.000000681453 -640.701064904775 0.000000141179 -640.701065102956 -0.000000198181 -640.701065129646 -0.000000026690 -640.701065129834 -0.000000000188 -640.701065129938 -0.000000000103 -640.701065129962 -0.000000000025 -640.701065130 12 6.371873911335e+02 -3.767700385961e+03 1.350315435404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 402653184 MDV= 183882750 LenX= 183882750 LenY= 183840693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.716190 -14.013831 -9.983890 -9.932163 -9.918720 -9.912526 -9.909263 -9.891826 -9.890940 -9.882127 -9.881897 -9.877368 -9.875607 -9.873911 -9.862025 -0.929930 -0.833441 -0.752105 -0.726728 -0.687318 -0.662083 -0.620926 -0.619504 -0.611349 -0.593985 -0.579346 -0.552918 -0.520259 -0.513197 -0.470608 -0.427086 -0.421254 -0.411041 -0.401796 -0.397579 -0.387880 -0.379196 -0.371421 -0.362749 -0.353713 -0.349488 -0.345364 -0.340724 -0.335902 -0.332563 -0.326269 -0.323148 -0.312913 -0.312534 -0.310196 -0.302329 -0.295640 -0.289449 -0.286004 -0.280532 -0.273425 -0.264137 -0.259841 -0.204730 -0.185165 -0.012842 0.043980 0.077810 0.086590 0.087226 0.102590 0.108325 0.109516 0.114314 0.116349 0.123139 0.128431 0.129834 0.133401 0.139664 0.143815 0.145246 0.149418 0.155766 0.163980 0.164880 0.168389 0.171052 0.174491 0.175285 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22.649314 22.651269 22.672228 22.676121 22.680201 22.699378 22.712355 31.542698 41.609104 29.117262 22.044628 15.956714 15.959678 15.959643 15.961747 15.959480 15.957040 15.955809 15.956799 15.956370 15.956219 15.956036 15.955992 15.955968 2.414047 2.065628 1.338705 1.433775 1.384300 1.416937 1.313557 1.332539 1.327697 1.388150 1.507164 1.416541 1.478374 1.341336 1.375199 1.194377 1.010365 1.196119 1.059223 0.984922 0.979745 1.030429 1.123944 1.181863 1.121493 1.184426 1.259403 1.123596 1.111627 1.111594 1.142765 1.195095 1.253214 1.134842 1.134911 1.279515 1.301044 1.273156 1.379718 1.259255 1.344967 1.363887 1.386313 2.009317 2.319238 2.119877 1.215451 1.022971 1.042021 1.046803 1.151204 1.140178 1.067774 1.074901 1.127547 1.135780 1.214744 1.257786 1.179345 1.067004 1.287025 1.164425 1.124249 1.075103 1.180513 1.086394 0.948585 1.234432 1.120207 1.049378 1.076651 1.121310 1.176473 1.154499 1.109836 1.163172 1.286890 1.248752 1.297482 1.304334 1.328761 1.410456 1.425700 1.325252 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2018-04-27T19:26:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N 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 -0.297722 -0.411680 0.214056 0.315307 0.182788 -0.826779 -0.767696 -0.754493 -0.757627 -0.754840 -0.023185 -0.030279 -0.725720 -0.733175 -0.714542 0.205602 0.251532 0.217985 0.273814 0.205415 0.208996 0.213020 0.246631 0.194514 0.222957 0.213319 0.216153 0.215401 0.194502 0.280709 0.254771 0.321146 0.191449 0.239571 0.202145 0.213867 0.223853 0.223818 0.195792 0.222121 0.208917 0.227588 0.00000 -9.91253 -9.90926 -9.89183 -9.89094 -9.88213 -9.88190 -9.87737 -9.87561 -9.87391 -9.86202 -0.92993 -0.83344 -0.75210 -0.72673 -0.68732 -0.66208 -0.62093 -0.61950 -0.61135 -0.59398 -0.57935 -0.55292 -0.52026 -0.51320 -0.47061 -0.42709 -0.42125 -0.41104 -0.40180 -0.39758 -0.38788 -0.37920 -0.37142 -0.36275 -0.35371 -0.34949 -0.34536 -0.34072 -0.33590 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200 201 202 203 204 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71619 -14.01383 -9.98389 -9.93216 -9.91872 -9.91253 -9.90926 -9.89183 -9.89094 -9.88213 -9.88190 -9.87737 -9.87561 -9.87391 -9.86202 -0.92993 -0.83344 -0.75210 -0.72673 -0.68732 -0.66208 -0.62093 -0.61950 -0.61135 -0.59398 -0.57935 -0.55292 -0.52026 -0.51320 -0.47061 -0.42709 -0.42125 -0.41104 -0.40180 -0.39758 -0.38788 -0.37920 -0.37142 -0.36275 -0.35371 -0.34949 -0.34536 -0.34072 -0.33590 -0.33256 -0.32627 -0.32315 -0.31291 -0.31253 -0.31020 -0.30233 -0.29564 -0.28945 -0.28600 -0.28053 -0.27342 -0.26414 -0.25984 -0.20473 -0.18517 -0.01284 0.04398 0.07781 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13249 0.85920 0.96774 0.86590 1.30031 1.02888 1.05510 0.45787 0.22457 0.39692 1.15917 0.83106 0.82108 0.74482 0.96675 0.98662 1.15493 0.11127 0.15923 0.47970 1.17442 0.81388 0.72139 0.55572 0.84876 0.84663 0.85747 0.03764 -0.07006 0.00137 1.17446 0.81401 0.72685 0.49414 0.83820 0.86058 0.83256 -0.02031 -0.03014 -0.00340 1.17458 0.81389 0.78536 0.31332 0.87529 0.85863 0.73075 0.05683 0.04153 0.17042 1.17424 0.81422 0.71967 0.74499 0.92131 0.87984 0.90770 0.27353 0.16643 0.22456 1.17424 0.81424 0.72218 0.72771 0.90241 0.92838 0.87626 0.21438 0.23052 0.17972 1.17426 0.81421 0.72254 0.72506 0.90930 0.91231 0.87985 0.20472 0.23018 0.18049 1.17427 0.81423 0.72352 0.71824 0.88742 0.89660 0.91641 0.18710 0.19535 0.24342 1.17425 0.81424 0.72156 0.72723 0.91596 0.88303 0.90911 0.23934 0.16439 0.20437 1.17438 0.81412 0.73144 0.56891 0.78871 0.90294 0.89095 0.00004 0.08840 0.04084 1.17436 0.81414 0.72367 0.56758 0.88891 0.86119 0.85375 0.11303 0.04633 0.01746 1.17425 0.81428 0.72517 0.69920 0.91061 0.91729 0.87946 0.21353 0.22597 0.16539 1.17425 0.81433 0.72347 0.69874 0.90993 0.87594 0.91775 0.22811 0.15275 0.23308 1.17426 0.81430 0.72374 0.70352 0.91137 0.92018 0.87178 0.20296 0.23824 0.14904 0.51322 0.28328 0.51184 0.23818 0.51032 0.26885 0.50928 0.21743 0.51245 0.28268 0.51105 0.27956 0.51100 0.27625 0.51241 0.24141 0.51316 0.29368 0.51430 0.26270 0.51270 0.27358 0.51051 0.27391 0.51356 0.27030 0.51139 0.29397 0.50664 0.21499 0.51155 0.23942 0.49803 0.18001 0.51562 0.28926 0.50908 0.24145 0.51149 0.28647 0.50994 0.27992 0.51021 0.26462 0.51193 0.26093 0.51216 0.29591 0.51079 0.26897 0.51085 0.27893 0.51061 0.26531 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 O N 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 -0.288990 -0.414630 0.212772 0.313060 0.179410 -0.826488 -0.770034 -0.752917 -0.756578 -0.753488 -0.000728 -0.060430 -0.725157 -0.728348 -0.709390 0.203503 0.249978 0.220829 0.273284 0.204867 0.209388 0.212757 0.246178 0.193160 0.222993 0.213726 0.215583 0.216142 0.194638 0.278368 0.249025 0.321961 0.195124 0.249468 0.202039 0.210142 0.225165 0.227138 0.191934 0.220246 0.210218 0.224082 0.00000 -5.73256731e-01 1.30597613e+00 3.32071025e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4571 3.3195 0.0844 3.6262 -89.9083 -103.2924 -95.9525 1.4128 0.8403 2.0313 6.4761 -6.9080 0.4319 1.4128 0.8403 2.0313 -15.3140 16.7430 -38.1665 -6.5352 -2.6387 -16.2578 1.4199 0.3211 -17.1154 0.0019 -3535.7138 -854.9939 -1055.6523 -16.7595 -113.6697 -11.5024 73.3102 -139.6210 71.1848 -734.6515 -754.6330 -311.5301 17.3532 -38.7487 -8.8698 0 -640.7010651 2.798E-9 1.037E-5 4.8148372,-5.1359265,0.3210894,1.0504185,0.6247508,1.5102272 C01 [X(C13H27N1O1)] -0.5732567 1.3059761 0.0332071 @ -0.000030109 -0.000003109 -0.000003803 -0.000008838 0.000035606 0.000004666 0.000028963 0.000052430 0.000016621 -0.000014527 -0.000009832 -0.000000999 0.000017908 -0.000036144 -0.000009084 -0.000001966 0.000003359 -0.000009862 -0.000004826 -0.000005457 -0.000008075 0.000000114 0.000002385 -0.000008193 0.000005743 0.000002694 -0.000001391 -0.000002818 -0.000001002 0.000011846 0.000023456 -0.000014211 0.000028619 -0.000007452 -0.000010360 0.000002307 0.000003527 -0.000009724 -0.000003200 0.000003257 0.000022642 -0.000002333 -0.000007343 0.000002145 -0.000010522 -0.000005186 -0.000005044 0.000001399 0.000002351 -0.000005087 -0.000000871 0.000000354 -0.000006348 0.000006985 0.000004981 0.000000165 -0.000007720 0.000000743 -0.000003346 0.000000515 0.000002867 -0.000004496 0.000000601 0.000000349 0.000003185 -0.000002498 0.000002942 0.000004345 -0.000004377 -0.000005514 -0.000000575 0.000006345 -0.000003502 0.000001030 0.000006391 0.000003150 -0.000000589 -0.000001228 -0.000002257 0.000003271 -0.000001531 -0.000000141 -0.000004162 -0.000006704 -0.000006119 -0.000000114 -0.000004317 0.000000818 -0.000000619 -0.000003691 -0.000006474 -0.000014693 -0.000016039 0.000010517 -0.000002225 0.000008046 0.000003220 0.000005721 0.000002743 0.000004270 -0.000001531 -0.000008836 -0.000015019 0.000008872 0.000006842 0.000005734 0.000001340 -0.000003465 -0.000001280 -0.000000120 0.000008279 0.000000386 -0.000005660 0.000005199 -0.000004104 -0.000014198 -0.000002293 -0.000001193 0.000005489 0.000003378 0.000002777 0.000001070 0.000002552 0.000000242 0.000002899 -0.000002302 186.14519999999993 AuxInfo=1/0/N:14,15,13,8,9,10,6,7,12,11,5,4,3,2,1/E:(1,2)(4,5,6)(7,8)/CRV:11.3,15.1/rA:42O1NCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s2;s11;s11;s12;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000280981 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,13,8,9,10,6,7,12,11,5,4,3,2,1/E:(1,2)(4,5,6)(7,8)/CRV:11.3,15.1/rA:42O1NCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s2;s11;s11;s12;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9192.inp" -scrdir="/scratch/" chk=000280981-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 000280981 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000369 0.000089 0.098973 0.026752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.255934e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.4964674907 204 468 204 60 60 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 42 42 42 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 0 186.14519999999993 AuxInfo=1/0/N:14,15,13,8,9,10,6,7,12,11,5,4,3,2,1/E:(1,2)(4,5,6)(7,8)/CRV:11.3,15.1/rA:42O1NCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s2;s11;s11;s12;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311590 0.000000 2.480675 2.520530 0.000000 3.175862 3.510977 1.610322 0.000000 1.275204 1.383456 1.561273 2.577965 0.000000 3.766090 2.816117 1.555393 2.606035 2.583527 0.000000 2.880374 3.629873 1.556429 2.616890 2.492537 2.511855 0.000000 3.591312 3.368117 2.601208 1.555471 2.933174 3.217403 3.968785 0.000000 4.647855 4.765876 2.603770 1.555267 3.952191 2.944302 3.233207 2.519548 0.000000 3.124040 4.355914 2.613196 1.555242 3.158246 3.968697 2.974904 2.517516 2.517535 0.000000 2.831977 1.480646 3.916556 4.810383 2.509465 4.270919 4.852392 4.472915 6.165087 5.416161 0.000000 4.202406 2.510133 4.962283 5.615614 3.741884 5.043909 6.130934 4.878027 6.869366 6.372251 1.559761 0.000000 3.494315 2.487767 4.641157 5.845372 3.319845 4.869350 5.198704 5.792320 7.131167 6.403859 1.548224 2.598851 0.000000 5.198247 3.051844 5.330150 6.100886 4.428924 4.940558 6.533448 5.386914 7.111858 7.139673 2.603436 1.549793 3.198085 0.000000 4.440550 3.076084 5.109933 5.306230 4.031484 5.337689 6.455571 4.221583 6.539958 5.987126 2.563812 1.546767 3.948774 2.548214 0.000000 4.215719 2.818852 2.238842 2.824347 2.964084 1.107267 3.508906 2.883295 3.126331 4.332370 4.208633 4.644033 5.024791 4.390928 4.767315 0.000000 4.610309 3.912347 2.192481 2.906049 3.530058 1.102902 2.691650 3.746130 2.657505 4.228720 5.368841 6.130955 5.904533 5.946379 6.367623 1.774157 0.000000 3.931080 2.751606 2.206705 3.576111 2.785132 1.106653 2.790045 4.152327 4.012267 4.803323 4.046876 4.888618 4.312250 4.643927 5.495876 1.799090 1.774635 0.000000 2.504967 3.949806 2.202621 2.935915 2.641583 3.479445 1.100590 4.252427 3.776008 2.715254 4.964915 6.343893 5.298573 6.977314 6.615507 4.386097 3.753568 3.745465 0.000000 3.900811 4.569452 2.209270 2.812758 3.474442 2.834769 1.104892 4.310963 2.872429 3.158581 5.874518 7.073481 6.256508 7.374849 7.306907 3.821410 2.565725 3.265586 1.798445 0.000000 3.237076 3.680325 2.198126 3.576446 2.804361 2.668322 1.106368 4.787535 4.150476 4.046169 4.792727 6.126408 4.819107 6.399369 6.705094 3.740851 2.885691 2.487690 1.781890 1.786001 0.000000 4.495091 4.448938 3.563324 2.191196 3.984912 4.153440 4.791442 1.106066 2.695011 2.773216 5.469666 5.749875 6.841167 6.271880 4.876264 3.768933 4.502084 5.155262 5.002837 4.968904 5.702489 0.000000 3.042293 2.965175 2.903634 2.211490 2.625259 3.731438 4.240838 1.104614 3.496444 2.736911 3.785104 4.182075 5.194556 4.961965 3.438196 3.440403 4.465028 4.483220 4.327782 4.805077 4.988280 1.785074 0.000000 4.132256 3.236933 2.832490 2.224909 3.201486 2.884926 4.335591 1.106515 2.836089 3.506859 4.384188 4.556780 5.687520 4.768238 3.962065 2.204837 3.443733 3.776770 4.835247 4.665640 4.987154 1.782833 1.791779 0.000000 5.196151 4.810432 2.942874 2.223542 4.281728 2.696855 3.783605 2.728158 1.104733 3.498202 6.241749 6.768077 7.210781 6.779993 6.460321 2.603384 2.293515 3.767645 4.522095 3.453042 4.516439 2.939587 3.791100 2.596039 0.000000 4.920053 5.247840 2.816359 2.221087 4.304742 3.143579 2.887299 3.504439 1.105558 2.853621 6.671399 7.538323 7.451496 7.757038 7.373044 3.630973 2.590866 4.074281 3.465194 2.187917 3.758572 3.752043 4.384332 3.828750 1.791697 0.000000 5.300726 5.588339 3.558694 2.184116 4.754017 4.014134 4.149679 2.796580 1.106247 2.657565 6.913224 7.534175 7.988523 7.860383 7.006509 4.066244 3.738289 5.096717 4.508292 3.744700 5.140409 2.516378 3.766548 3.266383 1.782478 1.781846 0.000000 3.608431 5.020409 2.948329 2.212680 3.715551 4.265204 2.730799 3.491670 2.709923 1.104941 6.123635 7.214839 6.925608 7.931282 6.970135 4.836925 4.318317 5.032388 2.358486 2.649393 3.811189 3.731659 3.803487 4.384754 3.783968 2.601948 2.873714 0.000000 4.021262 5.145964 3.567923 2.188405 4.073698 4.782628 4.046659 2.663326 2.798658 1.106823 6.141529 6.927889 7.262552 7.725191 6.310551 4.969657 4.980057 5.707596 3.798613 4.103292 5.130213 2.458195 2.925011 3.718594 3.754246 3.296820 2.484818 1.783746 0.000000 2.348801 3.990127 2.798188 2.208680 2.770752 4.301623 3.135230 2.854518 3.492807 1.102653 4.816778 5.859470 5.771399 6.814019 5.529652 4.678318 4.778369 4.969228 2.609202 3.630700 4.077854 3.268611 2.631232 3.853034 4.380869 3.824771 3.719125 1.787637 1.798218 0.000000 2.403476 2.070110 4.107453 4.789567 2.569817 4.813458 4.949296 4.450742 6.270188 5.085527 1.106416 2.177624 2.157394 3.533899 2.697579 4.824298 5.882285 4.741206 4.826056 5.995077 5.036279 5.357782 3.581996 4.613634 6.516451 6.787920 6.906630 5.820090 5.747750 4.315429 0.000000 3.219816 1.019880 2.654601 3.651408 2.083150 2.360571 3.878074 3.436547 4.652297 4.785068 2.156860 2.708418 2.995133 2.706917 3.280667 2.120781 3.444306 2.238107 4.438349 4.674529 3.862521 4.504764 3.292554 2.988289 4.465762 5.158671 5.532039 5.430298 5.535822 4.627870 2.968617 0.000000 4.815744 3.422476 5.912910 6.598011 4.573428 6.067610 6.970459 5.877609 7.910475 7.223140 2.140375 1.109997 2.713869 2.159280 2.165181 5.727490 7.162625 5.827898 7.084554 7.965400 6.901486 6.716322 5.089225 5.626211 7.854918 8.556389 8.560147 8.052378 7.774527 6.598231 2.500658 3.726066 0.000000 3.041400 2.730075 4.375321 5.669255 3.102536 4.804330 4.619499 5.887131 6.956577 6.056489 2.182552 3.541964 1.103615 4.206237 4.728570 5.191463 5.764125 4.232070 4.593773 5.697391 4.167570 6.942721 5.330680 5.934852 7.165673 7.138323 7.830438 6.432460 6.995081 5.385163 2.454775 3.377244 3.708845 0.000000 4.218603 2.780970 4.834346 6.157559 3.763139 4.713668 5.392788 6.135650 7.284552 6.921020 2.212155 2.916423 1.105355 2.939402 4.380088 4.834822 5.694312 3.977875 5.689335 6.375179 4.869586 7.213728 5.693324 5.855478 7.220418 7.565071 8.217462 7.400922 7.810114 6.426096 3.095725 2.918935 3.128338 1.789674 0.000000 4.257430 3.448639 5.678761 6.799057 4.276098 5.957887 6.220383 6.638164 8.141383 7.254930 2.197163 2.831454 1.105951 3.545828 4.193605 6.056845 7.003078 5.410205 6.220304 7.296480 5.848117 7.642118 5.928134 6.556854 8.239330 8.495054 8.953997 7.809435 8.063449 6.527682 2.525425 3.974005 2.487284 1.789167 1.791387 0.000000 6.177671 4.085578 6.318918 6.952563 5.442704 5.886499 7.584294 6.070046 7.915903 7.998965 3.549941 2.191950 4.143658 1.105208 2.799401 5.218340 6.852922 5.644885 8.027081 8.398667 7.485449 6.847283 5.632326 5.390767 7.519011 8.632271 8.594428 8.848763 8.492265 7.683963 4.354612 3.726402 2.475751 5.199653 3.894547 4.290796 0.000000 5.464970 3.356310 5.614724 6.618803 4.716601 5.130552 6.631327 6.119544 7.605030 7.656877 2.843062 2.218125 2.862830 1.104830 3.525363 4.744841 6.107297 4.599622 7.102095 7.494182 6.312583 7.079773 5.734654 5.519460 7.274633 8.126236 8.448271 8.345221 8.352783 7.308909 3.872609 3.004706 2.542284 3.872124 2.288747 3.171828 1.783369 0.000000 5.111982 2.835350 4.746019 5.445510 4.137624 4.151010 6.038899 4.733315 6.292402 6.643555 2.952138 2.214948 3.716587 1.108668 2.803164 3.463859 5.088827 3.961590 6.610944 6.768768 5.969392 5.603693 4.513226 3.969959 5.852280 6.955612 7.049507 7.420253 7.205849 6.481226 3.901060 2.178612 3.100623 4.575191 3.379759 4.309069 1.774064 1.793684 0.000000 4.219812 3.449194 5.328243 5.395639 4.125223 5.847462 6.573647 4.346297 6.748874 5.790539 2.802169 2.202228 4.183222 3.516850 1.105645 5.403920 6.874860 6.065801 6.551306 7.457842 6.905050 4.911754 3.376252 4.361479 6.838437 7.571405 7.123130 6.789153 6.047178 5.188085 2.475797 3.919246 2.503800 4.818259 4.846353 4.309307 3.794050 4.387003 3.843466 0.000000 5.545750 4.082837 6.093808 6.211147 5.100804 6.175814 7.487849 4.994885 7.341196 6.944274 3.530951 2.200127 4.775982 2.769066 1.105833 5.479270 7.169205 6.329006 7.692526 8.302010 7.727435 5.520640 4.289672 4.613725 7.160256 8.230361 7.751138 7.957248 7.176918 6.538609 3.724314 4.128151 2.528133 5.656561 5.093526 4.886835 2.564232 3.802004 3.087449 1.789481 0.000000 4.202067 2.781879 4.406055 4.430743 3.595976 4.576279 5.859823 3.239650 5.559942 5.251227 2.843767 2.199775 4.333032 2.846084 1.106050 3.912886 5.540678 4.906797 6.112537 6.606957 6.216817 3.879373 2.603434 2.890211 5.429565 6.446310 5.998838 6.253974 5.527803 4.963436 3.047155 2.829374 3.096001 4.991580 4.673757 4.815340 3.223100 3.856066 2.652639 1.785157 1.788670 0.000000 C13H27NO 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 0 186.14519999999993 AuxInfo=1/0/N:14,15,13,8,9,10,6,7,12,11,5,4,3,2,1/E:(1,2)(4,5,6)(7,8)/CRV:11.3,15.1/rA:42O1NCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s2;s11;s11;s12;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9251162 0.3507397 0.3251096 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= 10440 NPrTT= 51117 LenC2= 9819 LenP2D= 32014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.45D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -640.207307570230 -640.232912922863 -0.025605352633 -640.518467820571 -0.285554897708 -639.265180350100 1.253287470471 -640.575828239140 -1.310647889040 -640.698466768252 -0.122638529112 -640.699767671935 -0.001300903683 -640.700795726909 -0.001028054974 -640.700807963690 -0.000012236782 -640.701114580166 -0.000306616476 -640.701115074541 -0.000000494374 -640.701114886182 0.000000188359 -640.701115461064 -0.000000574882 -640.701115476741 -0.000000015676 -640.701115477925 -0.000000001185 -640.701115477987 -0.000000000061 -640.701115478002 -0.000000000015 -640.701115478 17 6.371870964606e+02 -3.767699976450e+03 1.350315297021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078243. IVT= 146278 IEndB= 146278 NGot= 402653184 MDV= 183882402 LenX= 183882402 LenY= 183840345 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= 20910 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222944016. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 1.54D+02 4.67D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 1.80D+01 7.75D-01. 126 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 1.84D-02 1.19D-02. 126 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 3.64D-06 1.25D-04. 48 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.64D-10 9.68D-07. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 6.08D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 555 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.501 0.031 141.956 -3.485 0.930 136.918 253.280 -4.197 224.897 -11.422 14.999 248.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3015.500S 2018-04-27T19:38:45.000+02:00 -18.71619 -14.01384 -9.98389 -9.93217 -9.91872 -9.91254 -9.90926 -9.89182 -9.89094 -9.88212 -9.88191 -9.87738 -9.87562 -9.87391 -9.86203 -0.92993 -0.83344 -0.75211 -0.72673 -0.68732 -0.66209 -0.62093 -0.61950 -0.61135 -0.59399 -0.57935 -0.55292 -0.52026 -0.51320 -0.47061 -0.42709 -0.42125 -0.41104 -0.40180 -0.39758 -0.38789 -0.37920 -0.37142 -0.36275 -0.35372 -0.34949 -0.34536 -0.34072 -0.33590 -0.33257 -0.32627 -0.32315 -0.31291 -0.31253 -0.31020 -0.30233 -0.29564 -0.28945 -0.28601 -0.28053 -0.27342 -0.26414 -0.25984 -0.20473 -0.18517 -0.01284 0.04398 0.07781 0.08659 0.08722 0.10259 0.10832 0.10952 0.11431 0.11635 0.12314 0.12843 0.12983 0.13340 0.13966 0.14382 0.14524 0.14942 0.15577 0.16398 0.16488 0.16839 0.17105 0.17448 0.17528 0.18085 0.18364 0.19012 0.19429 0.19569 0.19831 0.20730 0.21474 0.22030 0.22570 0.23198 0.23659 0.24510 0.25350 0.26126 0.26587 0.27686 0.28150 0.28696 0.29854 0.30540 0.30662 0.31157 0.31921 0.32523 0.33468 0.34708 0.35289 0.35988 0.36784 0.37290 0.38495 0.39422 0.40203 0.40773 0.41421 0.42427 0.42720 0.44001 0.44767 0.45685 0.46287 0.47384 0.47851 0.48679 0.50056 0.51604 0.53326 0.55350 0.56196 0.57530 0.57704 0.61963 0.62483 0.67260 0.67768 0.72689 0.73498 0.77811 0.81889 0.83708 0.86657 0.86976 0.89637 0.90558 0.92599 0.94041 0.95668 0.96706 0.98897 0.99836 1.02721 1.03808 1.04122 1.04909 1.06287 1.07667 1.08255 1.09494 1.10108 1.11232 1.12173 1.12826 1.13861 1.14916 1.16999 1.17957 1.19174 1.19843 1.20907 1.21511 1.22662 1.24595 1.25570 1.29231 1.31102 1.32950 1.35533 1.36813 1.39192 1.40183 1.45032 1.53558 1.79306 22.44076 22.49338 22.58512 22.60147 22.61491 22.63660 22.64932 22.65126 22.67223 22.67611 22.68019 22.69937 22.71235 31.54269 41.60910 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 O N 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 -0.288889 -0.414675 0.213026 0.312689 0.179128 -0.826429 -0.769970 -0.752783 -0.756471 -0.753419 -0.000881 -0.060182 -0.725222 -0.728389 -0.709423 0.203474 0.249979 0.220796 0.273277 0.204874 0.209382 0.212745 0.246179 0.193159 0.222997 0.213732 0.215548 0.216118 0.194637 0.278362 0.249103 0.321992 0.195060 0.249502 0.202076 0.210156 0.225164 0.227146 0.191928 0.220239 0.210208 0.224061 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 O N C C C C C C C C C C C C C -0.288889 -0.092683 0.213026 0.312689 0.179128 -0.152180 -0.082437 -0.100700 -0.104195 -0.064302 0.248222 0.134879 -0.063488 -0.084151 -0.054916 0.00000 -5.54653023e-01 5.58737401e-01 1.18964991e+00 1.74501396e+02 3.08539333e-02 1.41955773e+02 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