Gaussian 09 GINC-KIMIK2073 CBGUSER 000280321 EM64L-G09RevD.01 25-Mar-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 342.23969999999974 0 1 AuxInfo=1/0/N:27,26,24,25,18,19,22,23,15,16,11,14,21,12,8,6,10,9,7,17,13,20,5,3,1,4,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s7;s6;s11;s1s5s7;s10s12;s8;s9;s3s12;s15;s16s18;s2s4s10;s17;s21;s21;s22;s23;s24s25;s2;s11;s14;s5;s15;s16;s18;s19;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22660.inp" -scrdir="/scratch/" chk=000280321.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 000280321 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R42 R43 R44 R45 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 14 15 15 16 16 17 18 18 19 21 21 22 22 23 23 24 24 25 25 26 27 27 27 13 20 27 17 20 9 13 30 7 8 11 10 13 9 15 16 14 20 12 28 14 17 29 18 31 19 32 21 19 33 34 22 23 24 35 25 36 26 37 26 38 39 40 41 42 1.2174 1.3748 1.4553 1.2123 1.2045 1.4097 1.4199 1.0252 1.4115 1.4615 1.4154 1.4119 1.4839 1.4164 1.4131 1.4161 1.3903 1.5019 1.3883 1.0956 1.4073 1.5078 1.0932 1.3868 1.0936 1.386 1.0881 1.4911 1.4082 1.0888 1.0913 1.4027 1.4041 1.3968 1.0914 1.3969 1.0932 1.3996 1.0893 1.3987 1.0893 1.0901 1.0945 1.0942 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 9 9 13 7 7 8 6 6 10 6 6 9 5 5 8 7 7 14 6 6 12 11 11 14 1 1 5 10 10 12 8 8 18 9 9 19 3 3 12 15 15 19 16 16 18 2 2 4 17 17 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 40 40 41 2 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 13 30 30 8 11 11 10 13 13 9 15 15 8 16 16 14 20 20 12 28 28 14 17 17 5 7 7 12 29 29 18 31 31 19 32 32 12 21 21 19 33 33 18 34 34 4 10 10 22 23 23 24 35 35 25 36 36 26 37 37 26 38 38 25 39 39 40 41 42 41 42 42 116.2341 123.798 119.1205 117.0791 120.0812 118.8346 121.0842 119.6119 120.5674 119.8207 119.587 122.5038 117.9086 119.5552 119.4452 120.9995 121.0134 121.5374 117.4405 120.7502 119.7506 119.4952 120.4877 118.9306 120.5624 116.9169 126.6773 116.4053 119.2858 120.6481 120.0653 121.1424 119.1392 119.7182 119.3373 120.2257 120.4369 120.3306 122.2489 117.4204 120.1395 120.2642 119.5962 120.4723 120.0131 119.5146 123.3656 108.2204 128.2175 121.7115 118.312 119.9562 119.8501 120.3537 119.7951 119.9825 119.4769 120.5399 120.1039 119.8935 120.0026 119.9525 119.9391 120.1078 120.1475 119.9053 119.947 110.3477 102.5905 108.2412 112.3178 110.9589 112.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 20 20 20 13 13 30 30 9 9 30 30 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 10 10 6 6 15 15 6 6 9 9 5 5 8 8 7 7 20 20 7 7 14 14 6 6 28 28 11 11 17 17 11 11 14 14 8 8 31 31 9 9 32 32 3 3 12 12 15 15 33 33 17 17 23 23 17 17 22 22 21 21 35 35 21 21 36 36 22 22 37 37 23 23 38 38 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 20 20 27 27 27 9 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 20 20 20 20 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 10 40 41 42 8 16 8 16 1 7 1 7 10 13 10 13 9 15 9 15 12 28 12 28 14 20 14 20 1 5 1 5 5 16 5 16 18 31 18 31 19 32 19 32 12 29 12 29 2 4 2 4 14 17 14 17 10 29 10 29 3 21 3 21 19 33 19 33 18 34 18 34 22 23 22 23 16 34 16 34 24 35 24 35 25 36 25 36 26 37 26 37 26 38 26 38 25 39 25 39 24 39 24 39 9.7913 -174.9285 -49.3579 -169.2142 72.2376 0.473 -179.5979 179.9032 -0.1676 -179.9189 -0.1619 0.6402 -179.6029 -179.0369 0.8818 0.8882 -179.1931 -0.566 179.1527 179.5106 -0.7707 0.2358 -179.0272 -179.8399 0.8972 -1.111 177.7813 178.9697 -2.1381 179.2062 -0.5235 -0.8752 179.395 -0.1047 179.9672 -179.8363 0.2357 -179.9404 -0.1045 -0.2172 179.6187 179.949 0.0627 -0.1229 179.9909 0.1923 179.8704 -178.7439 0.9342 90.274 -94.744 -90.7957 84.1863 -1.1667 -179.5784 178.0981 -0.3136 0.9492 -178.7309 179.3348 -0.3452 41.6506 -138.2858 -136.7598 43.3037 0.086 179.9542 -179.749 0.1192 -0.0153 -179.9482 179.8706 -0.0623 -149.4324 28.9291 30.5027 -151.1357 0.0341 179.9673 -179.8351 0.0982 178.9446 -0.6637 0.6094 -178.9989 -179.4028 0.3038 -1.0115 178.6951 0.1142 -179.9059 179.7246 -0.2955 0.6877 -179.5942 -179.0157 0.7024 -0.4392 179.7188 179.5809 -0.2611 0.0366 179.8785 -179.681 0.1609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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= 18528 NPrTT= 96753 LenC2= 15349 LenP2D= 47863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.71D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00574 0.00881 0.01330 0.01489 0.01504 0.01605 0.01633 0.01650 0.01687 0.01703 0.01735 0.01810 0.01850 0.01910 0.02018 0.02022 0.02031 0.02032 0.02057 0.02081 0.02083 0.02097 0.02101 0.02107 0.02110 0.02114 0.02116 0.02119 0.02134 0.02137 0.02186 0.02783 0.03927 0.04418 0.04497 0.05300 0.10192 0.10673 0.15093 0.15760 0.15959 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16018 0.16045 0.16049 0.16105 0.16281 0.21535 0.21982 0.22004 0.22076 0.22436 0.23375 0.23535 0.23665 0.23704 0.23933 0.24544 0.24690 0.24880 0.24987 0.24990 0.25046 0.25237 0.25383 0.26253 0.28779 0.29717 0.31631 0.32699 0.34108 0.34178 0.34259 0.34330 0.34343 0.34394 0.34449 0.34604 0.34673 0.34795 0.34889 0.34895 0.34950 0.35007 0.35140 0.36204 0.37226 0.37861 0.38781 0.39280 0.40631 0.41045 0.41549 0.41938 0.42186 0.42468 0.43319 0.43515 0.43813 0.44324 0.44608 0.45343 0.45829 0.45840 0.46357 0.46393 0.46548 0.47536 0.48480 0.49941 0.78681 0.97539 1.00528 RFO step: Lambda=-1.23034970D-07. 1 2 0.00055977 0.00000031 0.00000028 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 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 2.40204 2.62916 2.80188 2.40201 2.36331 2.65238 2.64430 1.93653 2.71174 2.78470 2.68057 2.69033 2.80852 2.70134 2.68835 2.68181 2.65624 2.85387 2.66278 2.06620 2.68649 2.85234 2.06683 2.65530 2.06711 2.65445 2.07221 2.83486 2.68192 2.06812 2.06931 2.68731 2.68667 2.66781 2.06930 2.66101 2.06920 2.67239 2.06982 2.67711 2.06980 2.07065 2.08447 2.07670 2.08379 2.00811 2.20249 2.07726 2.00294 2.08868 2.06369 2.13082 2.09896 2.11057 2.07296 2.07159 2.15846 2.05314 2.07994 2.08960 2.11362 2.09717 2.13035 2.05546 2.12190 2.11717 2.04392 2.08660 2.05552 2.13949 2.09914 2.17236 2.01158 2.09784 2.08591 2.09913 2.12028 2.08989 2.07301 2.09160 2.08898 2.10261 2.07927 2.09949 2.10442 2.09339 2.09383 2.09596 2.09433 2.09118 2.09768 2.16915 1.92597 2.18184 2.13994 2.05982 2.08164 2.09755 2.09709 2.08796 2.10187 2.06615 2.11516 2.09693 2.09083 2.09543 2.09462 2.09396 2.09460 2.09347 2.09457 2.09513 1.93077 1.83038 1.89962 1.94367 1.91573 1.94189 0.22796 -3.02828 -0.99706 -3.09456 1.10911 -0.00019 -3.13478 3.10546 -0.02913 3.09032 -0.03625 -0.01666 3.13995 3.12986 -0.05209 -0.01056 3.09068 0.01361 -3.12559 -3.12920 0.01478 0.00520 -3.11454 -3.13519 0.02825 0.01943 3.13854 -3.08267 0.03644 -3.06419 0.06167 0.03764 -3.11969 0.01281 -3.13588 -3.13103 0.00347 3.13662 -0.00478 -0.00261 3.13918 3.13230 -0.00776 -0.00215 3.14097 -0.02263 3.09248 3.14049 -0.02759 1.39094 -1.86632 -1.77261 1.25331 -0.00844 -3.09138 3.11218 0.02924 0.01711 -3.09780 3.09711 -0.01779 0.47455 -2.66587 -2.60649 0.53627 0.00042 -3.14126 -3.14136 0.00014 -0.00014 -3.14110 3.13992 -0.00105 -2.62537 0.45151 0.51503 -2.69127 0.00100 -3.14122 -3.14050 0.00046 3.08369 -0.02128 0.00759 -3.09738 -3.10213 0.03532 -0.02302 3.11443 0.01189 -3.12678 3.11705 -0.02161 0.01892 -3.12632 -3.11842 0.01953 -0.01615 3.13190 3.12251 -0.01263 0.00076 3.13590 -3.13719 -0.00205 0.00003 0.00007 -0.00001 0.00010 -0.00012 0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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-0.00019 -0.00026 0.00015 0.00008 0.00012 -0.00004 -0.00022 -0.00038 0.00003 -0.00006 0.00011 0.00002 0.00006 0.00003 -0.00003 -0.00005 -0.00010 -0.00005 -0.00001 0.00004 0.00000 -0.00008 0.00006 -0.00003 0.00021 -0.00002 0.00015 -0.00008 -0.00029 -0.00006 -0.00029 -0.00005 0.00025 0.00033 0.00000 0.00008 0.00038 0.00046 0.00062 0.00071 0.00002 0.00000 0.00004 0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00007 -0.00011 -0.00001 0.00000 -0.00006 0.00001 -0.00004 0.00020 0.00023 0.00010 0.00013 -0.00015 -0.00011 -0.00005 0.00000 -0.00007 -0.00013 -0.00010 -0.00015 -0.00004 -0.00003 -0.00008 -0.00008 -0.00002 -0.00006 0.00004 0.00000 0.00007 0.00011 0.00007 0.00010 0.00009 0.00031 -0.00006 0.00016 -0.00013 0.00012 0.00002 -0.00005 -0.00005 0.00008 0.00004 -0.00009 -0.00014 0.00004 -0.00002 -0.00004 -0.00003 -0.00029 -0.00002 -0.00003 0.00000 -0.00013 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00030 -0.00010 -0.00002 -0.00001 -0.00005 0.00011 -0.00004 0.00000 -0.00008 -0.00002 -0.00005 -0.00002 -0.00001 -0.00002 -0.00003 -0.00007 -0.00001 -0.00002 0.00019 -0.00015 0.00004 0.00011 0.00001 -0.00002 0.00002 0.00004 -0.00008 0.00003 0.00004 0.00001 -0.00005 -0.00003 0.00005 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00004 0.00004 0.00002 -0.00003 -0.00019 0.00021 0.00004 -0.00005 0.00001 0.00006 -0.00001 -0.00005 0.00003 0.00000 -0.00003 -0.00017 0.00001 0.00015 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00016 -0.00003 0.00015 0.00017 -0.00005 -0.00009 0.00005 0.00003 -0.00008 0.00005 -0.00020 0.00015 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00009 0.00007 -0.00014 0.00007 -0.00007 -0.00002 0.00034 0.00000 0.00206 0.00189 0.00194 -0.00018 -0.00011 -0.00015 -0.00009 -0.00013 0.00009 -0.00015 0.00006 0.00000 -0.00032 -0.00006 -0.00038 0.00023 0.00022 0.00029 0.00028 0.00002 0.00005 -0.00005 -0.00002 0.00003 0.00020 0.00035 0.00051 0.00039 0.00017 0.00007 -0.00015 0.00001 -0.00005 0.00002 -0.00004 0.00003 0.00007 0.00002 0.00005 -0.00004 -0.00002 0.00003 0.00004 0.00004 -0.00009 -0.00012 -0.00025 -0.00065 -0.00102 -0.00049 -0.00086 0.00005 -0.00027 0.00003 -0.00029 -0.00008 0.00005 0.00025 0.00038 0.00080 0.00070 0.00048 0.00038 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00002 -0.00052 0.00005 -0.00042 0.00016 -0.00004 -0.00006 -0.00004 -0.00006 0.00065 0.00082 0.00008 0.00024 -0.00046 -0.00047 0.00010 0.00009 -0.00014 -0.00024 -0.00030 -0.00040 -0.00021 -0.00018 -0.00020 -0.00017 0.00002 -0.00001 0.00012 0.00009 0.00015 0.00018 0.00012 0.00015 2.40213 2.62947 2.80182 2.40217 2.36318 2.65250 2.64432 1.93649 2.71169 2.78479 2.68060 2.69023 2.80837 2.70137 2.68833 2.68176 2.65621 2.85357 2.66277 2.06617 2.68649 2.85220 2.06683 2.65529 2.06708 2.65443 2.07218 2.83456 2.68181 2.06810 2.06930 2.68726 2.68678 2.66778 2.06930 2.66093 2.06919 2.67234 2.06980 2.67710 2.06977 2.07063 2.08440 2.07669 2.08378 2.00830 2.20234 2.07730 2.00304 2.08868 2.06366 2.13084 2.09900 2.11049 2.07300 2.07163 2.15846 2.05309 2.07991 2.08966 2.11360 2.09715 2.13033 2.05550 2.12191 2.11719 2.04389 2.08656 2.05556 2.13951 2.09911 2.17217 2.01179 2.09787 2.08586 2.09914 2.12034 2.08988 2.07296 2.09163 2.08898 2.10258 2.07910 2.09951 2.10458 2.09336 2.09384 2.09598 2.09434 2.09116 2.09768 2.16898 1.92595 2.18199 2.14011 2.05978 2.08155 2.09760 2.09712 2.08788 2.10191 2.06595 2.11532 2.09695 2.09084 2.09539 2.09462 2.09398 2.09458 2.09346 2.09455 2.09516 1.93085 1.83045 1.89948 1.94374 1.91567 1.94187 0.22830 -3.02829 -0.99500 -3.09266 1.11106 -0.00037 -3.13490 3.10531 -0.02922 3.09019 -0.03617 -0.01681 3.14001 3.12986 -0.05240 -0.01062 3.09030 0.01384 -3.12537 -3.12891 0.01506 0.00522 -3.11450 -3.13524 0.02823 0.01946 3.13874 -3.08233 0.03696 -3.06380 0.06183 0.03771 -3.11984 0.01282 -3.13593 -3.13100 0.00342 3.13665 -0.00471 -0.00259 3.13923 3.13226 -0.00778 -0.00212 3.14101 -0.02259 3.09239 3.14037 -0.02784 1.39029 -1.86733 -1.77310 1.25246 -0.00839 -3.09165 3.11221 0.02894 0.01703 -3.09775 3.09737 -0.01741 0.47535 -2.66517 -2.60602 0.53665 0.00044 -3.14124 -3.14137 0.00013 -0.00012 -3.14106 3.13991 -0.00103 -2.62589 0.45156 0.51462 -2.69112 0.00096 -3.14129 -3.14054 0.00040 3.08435 -0.02046 0.00767 -3.09714 -3.10259 0.03485 -0.02293 3.11452 0.01175 -3.12701 3.11675 -0.02201 0.01870 -3.12650 -3.11862 0.01936 -0.01613 3.13189 3.12263 -0.01254 0.00091 3.13608 -3.13707 -0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000018 0.003374 0.000560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.764617e-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 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 14 15 15 16 16 17 18 18 19 21 21 22 22 23 23 24 24 25 25 26 27 27 27 13 20 27 17 20 9 13 30 7 8 11 10 13 9 15 16 14 20 12 28 14 17 29 18 31 19 32 21 19 33 34 22 23 24 35 25 36 26 37 26 38 39 40 41 42 1.2711 1.3913 1.4827 1.2711 1.2506 1.4036 1.3993 1.0248 1.435 1.4736 1.4185 1.4237 1.4862 1.4295 1.4226 1.4192 1.4056 1.5102 1.4091 1.0934 1.4216 1.5094 1.0937 1.4051 1.0939 1.4047 1.0966 1.5001 1.4192 1.0944 1.095 1.4221 1.4217 1.4117 1.095 1.4081 1.095 1.4142 1.0953 1.4167 1.0953 1.0957 1.1031 1.0989 1.1027 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 9 9 13 7 7 8 6 6 10 6 6 9 5 5 8 7 7 14 6 6 12 11 11 14 1 1 5 10 10 12 8 8 18 9 9 19 3 3 12 15 15 19 16 16 18 2 2 4 17 17 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 40 40 41 2 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 13 30 30 8 11 11 10 13 13 9 15 15 8 16 16 14 20 20 12 28 28 14 17 17 5 7 7 12 29 29 18 31 31 19 32 32 12 21 21 19 33 33 18 34 34 4 10 10 22 23 23 24 35 35 25 36 36 26 37 37 26 38 38 25 39 39 40 41 42 41 42 42 115.0565 126.1931 119.0182 114.7599 119.6723 118.2405 122.0872 120.2615 120.9269 118.7721 118.6931 123.6705 117.6363 119.1718 119.7254 121.1016 120.1589 122.0601 117.769 121.5758 121.305 117.108 119.5536 117.7729 122.5835 120.2719 124.4669 115.2551 120.1971 119.5138 120.2716 121.4832 119.7419 118.775 119.8398 119.6897 120.4705 119.1334 120.2921 120.5745 119.9425 119.9678 120.0897 119.9965 119.8156 120.1879 124.2829 110.35 125.0105 122.6093 118.0193 119.2691 120.181 120.1545 119.6314 120.4281 118.3816 121.1899 120.1451 119.7956 120.0591 120.013 119.9751 120.0115 119.9472 120.0098 120.042 110.6247 104.873 108.8399 111.3638 109.7635 111.262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 20 20 20 13 13 30 30 9 9 30 30 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 10 10 6 6 15 15 6 6 9 9 5 5 8 8 7 7 20 20 7 7 14 14 6 6 28 28 11 11 17 17 11 11 14 14 8 8 31 31 9 9 32 32 3 3 12 12 15 15 33 33 17 17 23 23 17 17 22 22 21 21 35 35 21 21 36 36 22 22 37 37 23 23 38 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 20 20 27 27 27 9 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 20 20 20 20 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 10 40 41 42 8 16 8 16 1 7 1 7 10 13 10 13 9 15 9 15 12 28 12 28 14 20 14 20 1 5 1 5 5 16 5 16 18 31 18 31 19 32 19 32 12 29 12 29 2 4 2 4 14 17 14 17 10 29 10 29 3 21 3 21 19 33 19 33 18 34 18 34 22 23 22 23 16 34 16 34 24 35 24 35 25 36 25 36 26 37 26 37 26 38 26 38 25 39 25 39 24 39 24 13.0611 -173.5079 -57.1274 -177.305 63.5475 -0.011 -179.6099 177.9298 -1.6691 177.0623 -2.0772 -0.9547 179.9058 179.3278 -2.9843 -0.6049 177.0831 0.7799 -179.0831 -179.2901 0.8469 0.2979 -178.4502 -179.6331 1.6188 1.1131 179.8254 -176.6242 2.0881 -175.5654 3.5332 2.1563 -178.7451 0.7341 -179.6726 -179.3946 0.1987 179.7151 -0.274 -0.1493 179.8617 179.4677 -0.4447 -0.1233 179.9643 -1.2967 177.1858 179.9367 -1.5808 79.6951 -106.9321 -101.5633 71.8095 -0.4836 -177.1232 178.3148 1.6751 0.9802 -177.4907 177.4514 -1.0195 27.1897 -152.7432 -149.341 30.7261 0.0242 -179.9812 -179.9866 0.008 -0.0078 -179.972 179.904 -0.0602 -150.4229 25.8694 29.5093 -154.1984 0.0571 -179.9789 -179.9375 0.0265 176.6826 -1.2191 0.4348 -177.4668 -177.7391 2.0239 -1.3192 178.4438 0.6812 -179.1511 178.5939 -1.2384 1.0838 -179.1248 -178.6725 1.1189 -0.9254 179.4445 178.9064 -0.7236 0.0436 179.6736 -179.7477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.23969999999974 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4.820470 6.509673 8.983065 6.717979 6.638953 8.055783 9.089957 5.582675 5.741810 4.499520 7.939210 4.407101 8.572146 10.395846 3.848411 9.932457 10.771913 6.017204 2.456393 1.411747 2.826979 0.000000 9.593439 7.826013 4.249824 7.608813 10.064755 7.495001 7.676859 8.781923 9.987869 6.706840 6.259853 5.040023 9.099677 5.327513 9.068679 11.250435 3.808528 10.428122 11.446627 7.342207 2.456017 2.830416 1.408146 2.450924 0.000000 9.438720 7.339570 5.060991 7.424893 10.087355 7.682495 7.696646 9.015012 10.130443 6.631227 6.573174 5.304805 9.050571 5.349092 9.426629 11.427541 4.335285 10.794143 11.725261 7.087532 2.836895 2.449102 2.446525 1.414168 1.416668 0.000000 3.487621 1.482691 8.287854 2.754303 5.567063 5.869184 4.510707 6.868601 6.713900 3.749966 6.459604 5.964597 4.319660 4.653740 8.224089 7.935828 7.137600 9.241528 9.113315 2.425149 7.195499 6.453553 8.378700 7.058538 8.842166 8.246052 0.000000 5.865509 6.068830 2.503249 6.209243 4.916367 2.195306 3.455075 2.787348 4.202618 3.916137 1.093387 2.141282 4.728587 3.418647 2.715812 5.192326 2.635856 4.068424 5.137645 5.424814 4.053013 4.743347 5.058427 6.125581 6.372745 6.827969 7.535782 0.000000 4.955632 3.437819 3.980982 3.090165 5.857592 3.946460 3.440259 5.419825 6.217859 2.164878 3.438943 2.187437 4.666682 1.093721 6.334892 7.624320 2.805046 7.707344 8.273143 2.675986 2.825987 2.708066 3.934050 3.750599 4.702660 4.628345 4.598717 4.317980 0.000000 2.474972 5.069100 8.050228 5.548827 1.024769 3.846330 3.352401 3.367988 2.101341 4.545374 5.263679 6.089212 2.051665 5.784655 4.537664 2.626159 7.562294 4.803742 4.023360 4.895200 8.628489 8.613916 9.917560 9.873329 11.022178 11.004692 5.790273 5.930264 6.700845 0.000000 6.285231 7.186990 4.340495 7.487415 4.618623 2.795985 4.217403 2.182743 3.437968 5.194425 2.702724 4.053765 5.020436 5.128753 1.093867 3.916509 4.665161 2.156540 3.429246 6.651491 6.063398 6.671898 7.032855 8.042121 8.344999 8.792228 8.606922 2.037664 6.141423 5.503565 0.000000 4.829737 7.210091 8.639504 7.732291 2.671555 4.678218 4.902707 3.468629 2.181289 6.298647 5.962125 7.146132 4.070774 7.284354 3.919349 1.096567 8.456173 3.443490 2.176636 7.007734 9.711110 9.871548 10.947020 11.210909 12.164339 12.286765 8.082166 6.231530 8.324938 2.414351 5.013072 0.000000 7.475768 8.950725 6.742959 9.356791 5.318277 4.720547 5.958821 3.454389 3.914736 7.193698 5.075010 6.469848 6.248879 7.408503 2.169873 3.436600 7.142435 1.094400 2.183863 8.523065 8.533552 9.088800 9.482924 10.445927 10.792065 11.231205 10.262865 4.515093 8.467985 5.882648 2.478368 4.348303 0.000000 6.920577 8.970373 8.578232 9.467302 4.606410 5.424107 6.225182 3.951533 3.436218 7.633349 6.325926 7.705127 5.900447 8.274906 3.437806 2.168360 8.724444 2.185442 1.095033 8.675747 10.093173 10.457539 11.199787 11.830316 12.490135 12.780694 10.057136 6.152704 9.367526 4.731022 4.331419 2.505204 2.518517 0.000000 6.378041 4.461893 3.984874 5.184901 6.878221 4.696941 4.611948 6.011616 6.980580 3.718528 3.897899 2.807933 5.901788 2.693466 6.636104 8.281689 2.798660 7.980378 8.718875 4.398975 2.187650 1.095026 3.448917 2.172730 3.925108 3.438329 5.662206 4.449233 2.462026 7.771683 6.250314 9.072992 8.587559 9.778958 0.000000 9.017586 7.878474 2.551538 7.372301 9.137961 6.430808 6.883408 7.579441 8.871686 6.178131 5.095017 4.104588 8.344463 4.797345 7.690329 10.045498 2.671724 9.004139 10.102978 7.116253 2.168003 3.436923 1.094975 3.921589 2.186059 3.447118 9.071839 4.997669 4.501830 10.129451 6.888825 11.015615 9.286107 11.112636 4.342483 0.000000 8.432143 6.007615 5.774190 6.684277 9.239414 7.184701 6.974254 8.506761 9.440516 5.894182 6.352331 5.163703 8.166322 4.893003 9.100613 10.743978 4.734110 10.433417 11.191044 6.145206 3.447481 2.174727 3.922177 1.095302 3.444031 2.179740 6.809476 6.812755 4.229965 10.075531 8.649207 11.500704 10.989084 12.240434 2.497497 5.016670 0.000000 10.579086 8.849513 4.917926 8.491379 11.041308 8.439482 8.659176 9.699978 10.933252 7.694897 7.169653 5.984349 10.086447 6.309288 9.921000 12.177566 4.677825 11.262561 12.325104 8.312290 3.447735 3.925701 2.173409 3.443358 1.095290 2.181470 9.828168 7.206861 5.667777 12.003610 9.148176 13.108665 11.571995 13.356100 5.020385 2.522537 4.349141 0.000000 10.330055 8.077252 6.130606 8.198743 11.078298 8.733748 8.690844 10.072325 11.163791 7.578530 7.651132 6.377816 10.008388 6.342337 10.496163 12.466843 5.430881 11.858420 12.781292 7.911478 3.932633 3.441290 3.438938 2.179574 2.182171 1.095742 8.862378 7.911939 5.559194 11.975626 9.863166 13.309901 12.290697 13.835076 4.341481 4.355106 2.510859 2.513071 0.000000 4.288047 2.137123 8.404775 2.631712 6.424620 6.462791 5.123782 7.584855 7.541591 4.129407 6.888494 6.197482 5.105020 4.807726 8.920781 8.814819 7.225083 10.012274 9.964387 2.701057 7.118776 6.367391 8.179322 6.821444 8.525283 7.905259 1.103056 7.966317 4.508787 6.695291 9.218877 9.005916 11.015484 10.937946 5.717580 8.891901 6.565395 9.454181 8.445784 0.000000 4.118215 2.059735 8.833789 3.811340 6.010920 6.380110 5.100056 7.307838 7.121239 4.440588 6.970338 6.514847 4.880314 5.285809 8.624601 8.278898 7.656242 9.596176 9.441183 3.306395 7.634719 6.738920 8.852952 7.248082 9.236877 8.508719 1.098943 8.010527 5.245822 6.189724 9.016217 8.391924 10.602617 10.352488 5.871920 9.620576 6.851817 10.248650 9.062554 1.818677 0.000000 2.996996 2.114296 8.795066 2.848789 5.225388 6.001980 4.583858 6.852434 6.496869 4.057144 6.777757 6.441919 4.063761 5.161824 8.255994 7.635565 7.717309 9.173196 8.898319 2.720481 7.935282 7.320432 9.124080 8.019191 9.682146 9.180573 1.102696 7.859198 5.233945 5.282653 8.752718 7.656892 10.232096 9.791682 6.530520 9.735012 7.837883 10.656047 9.838177 1.804231 1.817276 0.000000 0.2665230 0.1236625 0.0890173 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= 287 287 287 287 287 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 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= 18528 NPrTT= 96753 LenC2= 15218 LenP2D= 47284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.98D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 287 287 287 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1201.03649707759 -1201.15671351184 -0.120216434253 -1201.28134512643 -0.124631614591 -1200.61590957410 0.665435552327 -1201.43557307501 -0.819663500911 -1201.47870301200 -0.043129936990 -1201.48431935786 -0.005616345857 -1201.48465022333 -0.000330865466 -1201.48470695305 -0.000056729727 -1201.48471730464 -0.000010351582 -1201.48464802680 0.000069277835 -1201.48466297416 -0.000014947364 -1201.48465966743 0.000003306730 -1201.48466335855 -0.000003691119 -1201.48466348151 -0.000000122959 -1201.48466348232 -0.000000000810 -1201.48466348266 -0.000000000340 -1201.48466348264 0.000000000026 -1201.48466348265 -0.000000000016 -1201.48466348 19 1.197027954118e+03 -7.331769689692e+03 2.668514624955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.79204299e-02 7.06351826e-01 1.43934562e+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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001590582 -0.076770115 0.008746832 -0.002993803 0.012173278 0.013015515 -0.007568291 0.059020428 -0.053597799 0.005437161 -0.041405261 -0.055412919 -0.015071857 0.017495570 -0.004491005 0.000408547 0.010917770 -0.001341816 0.006082269 -0.003109649 0.001163273 -0.003036592 0.000185357 -0.000222036 0.009821845 -0.011845544 0.002846590 0.003576544 -0.011131615 -0.002717644 0.008520713 0.008351601 -0.001829539 -0.011452068 0.003327639 0.000650901 0.010788098 0.059699779 -0.004570537 -0.005007582 -0.002556200 -0.000135268 -0.009880050 -0.000464384 -0.001371530 -0.001420319 -0.008963087 0.000683983 0.010467850 -0.050693597 0.046554375 0.002572808 0.011647662 -0.000965338 0.007580936 0.011056973 0.000033645 -0.002126321 0.037881381 0.039940748 0.004407642 0.001634872 -0.006782831 0.008387504 -0.003159392 0.005868521 -0.005280698 0.004236161 -0.008527346 0.000867337 -0.003167650 0.010264176 -0.007917112 0.002230932 -0.007024133 -0.008596416 -0.004292221 0.007164756 -0.000819252 -0.001494919 0.006143933 -0.003415133 -0.002927984 -0.000085884 0.000126996 -0.000799872 0.000336795 -0.003363189 -0.002431490 -0.000209712 0.001744609 0.001830658 0.000082849 0.004372807 -0.003181885 0.001029758 -0.000562394 0.003854274 -0.000526818 0.002560595 0.001230414 0.000259012 0.002359958 -0.000149278 0.000744992 0.001298873 0.000617506 -0.001334871 0.000321212 -0.001220240 0.003885273 -0.003750221 -0.000108380 -0.001710243 -0.003056707 -0.001343006 0.001943860 -0.001788446 -0.005484791 -0.002071462 0.000262195 -0.006492810 0.003507349 0.003549369 -0.004198883 0.000061593 0.076770115 0.015950018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.50455957644 -1201.50457394586 -0.000014369415 -1201.50457277097 0.000001174890 -1201.50457414641 -0.000001375447 -1201.50457416735 -0.000000020936 -1201.50457418257 -0.000000015222 -1201.50457418305 -0.000000000480 -1201.50457418309 -0.000000000034 -1201.50457418312 -0.000000000029 -1201.50457418 9 1.195710461215e+03 -7.274925710828e+03 2.640942445132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85916 0.97081 0.87578 1.29969 1.03084 1.04474 0.44406 0.21490 0.38533 1.13243 0.85925 0.95465 0.88931 1.25306 1.06582 1.09157 0.46196 0.27306 0.27167 1.13255 0.85914 0.97578 0.87884 1.34313 1.02463 0.99126 0.45106 0.25033 0.31088 1.13255 0.85912 0.97813 0.86393 1.01880 1.19416 1.15744 0.36962 0.32195 0.32292 1.15915 0.83106 0.82499 0.76379 0.99537 0.98010 1.14753 0.20816 0.06503 0.46070 1.17434 0.81369 0.75013 0.46566 0.92521 0.91252 0.76884 -0.13333 -0.25407 0.20847 1.17431 0.81371 0.74698 0.54272 0.90088 0.91761 0.79643 0.05540 -0.15594 0.23280 1.17427 0.81380 0.74624 0.46849 0.89423 0.92341 0.81239 -0.16841 -0.10759 0.22251 1.17435 0.81385 0.76133 0.35267 0.95988 0.81927 0.80304 -0.13661 0.00126 0.18764 1.17431 0.81371 0.75599 0.44184 0.93023 0.90053 0.77932 -0.14125 -0.16339 0.19335 1.17433 0.81382 0.74725 0.62933 0.91400 0.96186 0.74601 0.16455 0.21795 0.20748 1.17436 0.81378 0.75336 0.45362 0.91252 0.92010 0.77168 -0.10922 -0.28416 0.22964 1.17447 0.81386 0.78533 0.23306 0.88995 0.85990 0.75741 0.24730 0.05281 0.16607 1.17435 0.81382 0.75014 0.62268 0.94430 0.92472 0.75091 0.19577 0.16737 0.22882 1.17436 0.81399 0.75100 0.56865 0.94768 0.91420 0.75581 0.12803 0.05734 0.23480 1.17432 0.81409 0.74608 0.54633 0.91327 0.92371 0.79654 0.12145 0.09996 0.25791 1.17459 0.81365 0.78565 0.42142 0.93251 0.81043 0.73338 0.07430 0.10756 0.15710 1.17438 0.81411 0.75055 0.54525 0.90531 0.94133 0.76705 -0.01852 0.15592 0.24418 1.17442 0.81412 0.75670 0.54660 0.93658 0.91773 0.74581 0.08601 0.01004 0.23211 1.17459 0.81372 0.79696 0.33864 0.73097 0.91260 0.79945 0.19556 0.09351 0.06486 1.17436 0.81386 0.75192 0.46223 0.90470 0.82534 0.87590 -0.10549 0.10775 -0.10707 1.17440 0.81396 0.75436 0.56963 0.94411 0.78620 0.87511 0.14867 0.19065 0.11098 1.17441 0.81400 0.75566 0.56194 0.91008 0.79822 0.89391 0.03329 0.19813 0.21837 1.17441 0.81413 0.75511 0.52838 0.90917 0.80635 0.89097 -0.03911 0.22219 0.17602 1.17441 0.81413 0.75476 0.53814 0.93601 0.79953 0.87061 0.11933 0.16339 0.06299 1.17445 0.81413 0.75885 0.53984 0.93500 0.79142 0.86566 0.10541 0.17912 0.06363 1.17437 0.81433 0.75199 0.67432 0.97402 0.69032 0.96544 0.19728 0.06411 0.19731 0.51224 0.21913 0.51285 0.19071 0.48806 0.17743 0.51762 0.25033 0.51379 0.25325 0.51499 0.24959 0.51493 0.24999 0.51505 0.21663 0.51105 0.21627 0.51509 0.24992 0.51510 0.24980 0.51514 0.24943 0.50974 0.25075 0.51374 0.25916 0.50838 0.23275 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.257816 -0.252791 -0.217606 -0.218628 -0.435866 0.368537 -0.024894 0.220672 0.263327 0.315372 -0.576575 0.364332 0.019831 -0.572880 -0.345850 -0.393650 -0.010589 -0.279572 -0.220125 0.079141 0.296496 -0.368057 -0.358010 -0.237628 -0.233293 -0.227485 -0.503492 0.268628 0.296437 0.334519 0.232051 0.232960 0.235424 0.235084 0.268325 0.272681 0.234986 0.235098 0.235426 0.239507 0.227097 0.258873 0.00000 3.52280648e-01 7.33982415e-01 1.29295092e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8954 1.8656 3.2864 3.8836 -112.3757 -156.2231 -157.9127 17.3364 -3.5633 -10.3276 29.7948 -14.0526 -15.7422 17.3364 -3.5633 -10.3276 6.3741 -17.9511 -21.1126 50.9959 10.3231 4.6944 -18.1232 -35.0830 43.5601 2.0740 -8227.5907 -4087.3281 -683.9958 -102.9523 153.0480 -152.4848 135.4599 151.9865 352.1406 -2469.3276 -1863.0141 -877.5130 30.6745 43.6331 -148.9294 0 -1201.5045742 5.905E-9 3.55E-5 22.1516992,-10.4477833,-11.7039159,12.8891527,-2.6492046,-7.6783301 C01 [X(C22H15N1O4)] 0.3522806 0.7339824 1.2929509 @ -0.000004960 -0.000034161 0.000000714 0.000033163 -0.000048805 0.000045580 0.000004997 0.000077403 -0.000060770 0.000010305 0.000064015 0.000105278 0.000054762 -0.000073286 0.000007166 -0.000009330 -0.000028896 0.000003582 -0.000020306 -0.000052528 0.000021472 0.000009990 0.000011272 -0.000003344 0.000011901 0.000061591 -0.000003178 0.000005432 -0.000044720 0.000007618 0.000000638 0.000004275 -0.000000327 -0.000034418 0.000018797 -0.000040056 -0.000042728 0.000093961 -0.000011363 0.000025780 0.000011226 0.000004215 0.000007614 -0.000004184 -0.000002154 -0.000009859 -0.000001612 -0.000000768 -0.000044462 -0.000144034 0.000100058 0.000024330 -0.000001662 -0.000001793 -0.000032372 0.000011546 -0.000005182 -0.000019463 0.000040575 -0.000169680 0.000110735 0.000039953 0.000013105 -0.000031657 -0.000001212 -0.000026479 -0.000077702 -0.000017520 -0.000006826 0.000001177 0.000004519 -0.000003855 0.000023411 -0.000000244 -0.000008010 0.000004582 -0.000003623 0.000006048 -0.000028082 -0.000006651 0.000027022 -0.000007563 -0.000011790 -0.000003584 0.000007533 -0.000004281 -0.000010282 -0.000012995 0.000015076 -0.000001444 0.000008273 -0.000002558 -0.000001459 -0.000008469 0.000010979 -0.000002395 -0.000002505 -0.000003748 -0.000003297 -0.000004090 0.000001101 -0.000005078 -0.000007670 0.000011572 0.000014026 0.000016706 -0.000005751 0.000003909 -0.000000894 -0.000003474 -0.000007430 0.000004032 -0.000002508 0.000006828 0.000007955 -0.000003040 -0.000001632 0.000025863 0.000008041 0.000003959 0.000000688 0.000001358 0.000001061 -0.000000341 0.000013030 0.000008744 342.23969999999974 AuxInfo=1/0/N:27,26,24,25,18,19,22,23,15,16,11,14,21,12,8,6,10,9,7,17,13,20,5,3,1,4,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s7;s6;s11;s1s5s7;s10s12;s8;s9;s3s12;s15;s16s18;s2s4s10;s17;s21;s21;s22;s23;s24s25;s2;s11;s14;s5;s15;s16;s18;s19;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000280321 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.23969999999974 0 1 AuxInfo=1/0/N:27,26,24,25,18,19,22,23,15,16,11,14,21,12,8,6,10,9,7,17,13,20,5,3,1,4,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s7;s6;s11;s1s5s7;s10s12;s8;s9;s3s12;s15;s16s18;s2s4s10;s17;s21;s21;s22;s23;s24s25;s2;s11;s14;s5;s15;s16;s18;s19;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23514.inp" -scrdir="/scratch/" chk=000280321-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 000280321 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000173 0.000050 0.036706 0.007877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.800265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2236.7682420384 300 708 300 93 93 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 0 342.23969999999974 AuxInfo=1/0/N:27,26,24,25,18,19,22,23,15,16,11,14,21,12,8,6,10,9,7,17,13,20,5,3,1,4,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s7;s6;s11;s1s5s7;s10s12;s8;s9;s3s12;s15;s16s18;s2s4s10;s17;s21;s21;s22;s23;s24s25;s2;s11;s14;s5;s15;s16;s18;s19;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876260 0.000000 7.407459 6.899227 0.000000 3.199639 2.336641 6.628156 0.000000 2.316679 4.622948 7.033759 5.089051 0.000000 3.721216 4.474838 4.237327 4.753926 2.821980 0.000000 2.441868 3.186722 5.046949 3.482167 2.437498 1.434992 0.000000 4.197589 5.561268 5.188266 5.938640 2.443241 1.473602 2.514823 0.000000 3.633521 5.598450 6.550343 6.055858 1.403580 2.497531 2.870360 1.429485 0.000000 2.898029 2.382803 4.808064 2.451918 3.739120 2.478927 1.423659 3.821725 4.293933 0.000000 4.886977 5.000751 2.842475 5.143102 4.239761 1.418495 2.449010 2.530692 3.810335 2.823738 0.000000 5.132300 4.543058 2.400418 4.520363 5.096736 2.467970 2.836052 3.825675 4.965162 2.450913 1.409085 0.000000 1.271103 3.321365 6.496744 3.718624 1.399301 2.541686 1.486203 2.929069 2.499527 2.504482 3.821805 4.321112 0.000000 4.300747 3.303888 3.651008 3.179633 4.889492 2.853206 2.452203 4.326636 5.154356 1.405619 2.445949 1.421632 3.798720 0.000000 5.615985 6.872369 5.160888 7.236450 3.724481 2.553401 3.839955 1.422614 2.440054 5.030529 3.015944 4.424862 4.349469 5.262589 0.000000 4.753289 6.902714 7.626033 7.396961 2.441180 3.811335 4.288715 2.480575 1.419152 5.711985 5.008755 6.262254 3.766067 6.552793 2.822812 0.000000 6.620937 5.771988 1.271087 5.629795 6.557809 3.823593 4.343441 5.027296 6.292796 3.851351 2.499175 1.509391 5.827740 2.571079 5.310927 7.506719 0.000000 6.393074 7.962682 6.456693 8.381856 4.223885 3.836698 4.980620 2.467002 2.820338 6.274017 4.420567 5.829254 5.176511 6.625730 1.405123 2.445521 6.690249 0.000000 6.030563 7.975244 7.585063 8.451549 3.722802 4.329155 5.160936 2.856500 2.443538 6.560268 5.251414 6.621725 4.940714 7.180379 2.445245 1.404673 7.674915 1.419209 0.000000 2.638359 1.391291 6.115139 1.250611 4.337519 3.878193 2.567099 5.081795 5.244913 1.510202 4.333186 3.815201 2.941100 2.496899 6.388952 6.616650 5.066774 7.546627 7.644107 0.000000 7.386580 5.960159 2.406183 5.907432 7.653503 5.048387 5.308624 6.338527 7.536628 4.498541 3.829468 2.613849 6.764781 3.110121 6.698637 8.800470 1.500143 8.079771 9.036245 5.415622 0.000000 7.192161 5.310662 3.657981 5.675916 7.691025 5.330629 5.345256 6.665231 7.732236 4.393002 4.330250 3.101775 6.706476 3.155241 7.182686 9.033230 2.563592 8.553675 9.393774 5.072088 1.422064 0.000000 8.657384 7.224043 2.862225 6.923614 8.937768 6.286686 6.598212 7.530206 8.775154 5.764607 5.000041 3.849639 8.055529 4.359006 7.769180 10.008735 2.505105 9.124608 10.162132 6.602211 1.421721 2.453672 0.000000 8.306221 6.116594 4.820470 6.509673 8.983065 6.717979 6.638953 8.055783 9.089956 5.582675 5.741811 4.499519 7.939210 4.407102 8.572146 10.395846 3.848411 9.932458 10.771913 6.017203 2.456392 1.411746 2.826978 0.000000 9.593439 7.826013 4.249823 7.608813 10.064754 7.495000 7.676858 8.781923 9.987868 6.706839 6.259853 5.040022 9.099676 5.327512 9.068679 11.250434 3.808527 10.428122 11.446627 7.342206 2.456016 2.830416 1.408146 2.450923 0.000000 9.438719 7.339570 5.060991 7.424892 10.087354 7.682495 7.696646 9.015011 10.130442 6.631226 6.573174 5.304805 9.050570 5.349092 9.426628 11.427541 4.335285 10.794143 11.725261 7.087532 2.836894 2.449102 2.446524 1.414168 1.416668 0.000000 3.487621 1.482691 8.287854 2.754304 5.567062 5.869184 4.510707 6.868601 6.713900 3.749966 6.459604 5.964597 4.319659 4.653739 8.224089 7.935828 7.137601 9.241528 9.113315 2.425149 7.195499 6.453553 8.378700 7.058538 8.842166 8.246052 0.000000 5.865508 6.068830 2.503250 6.209243 4.916366 2.195306 3.455074 2.787347 4.202617 3.916136 1.093387 2.141282 4.728587 3.418647 2.715812 5.192326 2.635856 4.068425 5.137645 5.424813 4.053013 4.743348 5.058427 6.125581 6.372745 6.827969 7.535782 0.000000 4.955632 3.437819 3.980983 3.090165 5.857592 3.946460 3.440259 5.419825 6.217859 2.164878 3.438944 2.187437 4.666682 1.093721 6.334892 7.624320 2.805047 7.707345 8.273143 2.675985 2.825988 2.708066 3.934050 3.750599 4.702660 4.628344 4.598716 4.317980 0.000000 2.474972 5.069100 8.050228 5.548827 1.024770 3.846330 3.352402 3.367988 2.101342 4.545374 5.263679 6.089213 2.051665 5.784655 4.537665 2.626159 7.562295 4.803742 4.023361 4.895200 8.628489 8.613917 9.917559 9.873329 11.022178 11.004692 5.790273 5.930264 6.700845 0.000000 6.285231 7.186989 4.340496 7.487415 4.618623 2.795985 4.217403 2.182743 3.437967 5.194425 2.702724 4.053765 5.020436 5.128754 1.093867 3.916508 4.665161 2.156540 3.429245 6.651491 6.063398 6.671898 7.032855 8.042121 8.344999 8.792228 8.606922 2.037664 6.141424 5.503565 0.000000 4.829736 7.210090 8.639504 7.732291 2.671555 4.678218 4.902707 3.468629 2.181289 6.298647 5.962124 7.146131 4.070774 7.284354 3.919349 1.096567 8.456173 3.443490 2.176636 7.007734 9.711110 9.871548 10.947019 11.210909 12.164338 12.286764 8.082166 6.231530 8.324938 2.414351 5.013072 0.000000 7.475767 8.950725 6.742960 9.356791 5.318278 4.720547 5.958821 3.454389 3.914736 7.193698 5.075010 6.469849 6.248879 7.408504 2.169873 3.436600 7.142436 1.094399 2.183863 8.523066 8.533552 9.088801 9.482924 10.445927 10.792065 11.231205 10.262865 4.515093 8.467985 5.882648 2.478368 4.348303 0.000000 6.920577 8.970373 8.578232 9.467303 4.606411 5.424107 6.225183 3.951532 3.436218 7.633349 6.325926 7.705128 5.900447 8.274906 3.437806 2.168361 8.724444 2.185441 1.095033 8.675747 10.093173 10.457539 11.199787 11.830316 12.490134 12.780694 10.057136 6.152704 9.367526 4.731023 4.331418 2.505205 2.518517 0.000000 6.378041 4.461892 3.984873 5.184901 6.878220 4.696940 4.611947 6.011615 6.980580 3.718527 3.897899 2.807933 5.901787 2.693466 6.636104 8.281688 2.798660 7.980378 8.718875 4.398974 2.187650 1.095026 3.448917 2.172730 3.925108 3.438329 5.662206 4.449233 2.462025 7.771683 6.250314 9.072991 8.587559 9.778957 0.000000 9.017587 7.878474 2.551538 7.372301 9.137961 6.430809 6.883408 7.579441 8.871686 6.178131 5.095018 4.104588 8.344463 4.797345 7.690330 10.045498 2.671724 9.004140 10.102979 7.116253 2.168003 3.436924 1.094975 3.921588 2.186059 3.447118 9.071839 4.997670 4.501830 10.129452 6.888826 11.015615 9.286108 11.112636 4.342483 0.000000 8.432143 6.007615 5.774190 6.684277 9.239414 7.184701 6.974254 8.506761 9.440516 5.894182 6.352332 5.163703 8.166322 4.893004 9.100613 10.743978 4.734111 10.433418 11.191044 6.145205 3.447481 2.174727 3.922177 1.095302 3.444030 2.179739 6.809476 6.812755 4.229965 10.075532 8.649207 11.500704 10.989084 12.240434 2.497497 5.016670 0.000000 10.579086 8.849513 4.917926 8.491379 11.041307 8.439482 8.659176 9.699977 10.933251 7.694897 7.169654 5.984348 10.086446 6.309287 9.921000 12.177565 4.677825 11.262561 12.325104 8.312289 3.447734 3.925701 2.173409 3.443357 1.095290 2.181469 9.828168 7.206861 5.667777 12.003610 9.148176 13.108664 11.571995 13.356099 5.020385 2.522536 4.349141 0.000000 10.330056 8.077252 6.130606 8.198743 11.078298 8.733748 8.690844 10.072325 11.163791 7.578530 7.651133 6.377816 10.008389 6.342338 10.496163 12.466843 5.430881 11.858421 12.781292 7.911477 3.932633 3.441290 3.438939 2.179575 2.182171 1.095743 8.862378 7.911940 5.559195 11.975626 9.863166 13.309901 12.290698 13.835076 4.341481 4.355106 2.510859 2.513071 0.000000 4.288048 2.137124 8.404775 2.631712 6.424620 6.462791 5.123782 7.584855 7.541592 4.129408 6.888495 6.197482 5.105021 4.807727 8.920781 8.814819 7.225084 10.012275 9.964387 2.701057 7.118777 6.367391 8.179322 6.821445 8.525283 7.905259 1.103056 7.966317 4.508787 6.695291 9.218877 9.005916 11.015485 10.937947 5.717580 8.891902 6.565395 9.454181 8.445785 0.000000 4.118216 2.059735 8.833789 3.811340 6.010919 6.380109 5.100056 7.307838 7.121239 4.440589 6.970338 6.514847 4.880314 5.285808 8.624601 8.278898 7.656242 9.596176 9.441183 3.306395 7.634719 6.738920 8.852951 7.248082 9.236876 8.508718 1.098943 8.010527 5.245821 6.189724 9.016217 8.391924 10.602617 10.352488 5.871920 9.620576 6.851817 10.248649 9.062554 1.818677 0.000000 2.996996 2.114297 8.795066 2.848789 5.225388 6.001980 4.583858 6.852435 6.496869 4.057145 6.777757 6.441919 4.063761 5.161824 8.255994 7.635566 7.717310 9.173196 8.898319 2.720481 7.935283 7.320432 9.124080 8.019191 9.682146 9.180573 1.102696 7.859198 5.233945 5.282653 8.752718 7.656892 10.232096 9.791682 6.530520 9.735012 7.837884 10.656047 9.838177 1.804231 1.817276 0.000000 C22H15NO4 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 0 342.23969999999974 AuxInfo=1/0/N:27,26,24,25,18,19,22,23,15,16,11,14,21,12,8,6,10,9,7,17,13,20,5,3,1,4,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s7;s6;s11;s1s5s7;s10s12;s8;s9;s3s12;s15;s16s18;s2s4s10;s17;s21;s21;s22;s23;s24s25;s2;s11;s14;s5;s15;s16;s18;s19;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2665230 0.1236625 0.0890173 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= 18528 NPrTT= 96753 LenC2= 15218 LenP2D= 47284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.98D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 287 287 287 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1201.06064175245 -1201.15078809796 -0.090146345505 -1201.25000723093 -0.099219132971 -1200.55323313647 0.696774094460 -1201.46254714787 -0.909314011404 -1201.48926181458 -0.026714666705 -1201.50330579345 -0.014043978869 -1201.50447710007 -0.001171306622 -1201.50456464557 -0.000087545499 -1201.50458106533 -0.000016419765 -1201.50457110369 0.000009961644 -1201.50458268188 -0.000011578189 -1201.50457335164 0.000009330235 -1201.50458416331 -0.000010811671 -1201.50458460019 -0.000000436880 -1201.50458460364 -0.000000003442 -1201.50458460396 -0.000000000326 -1201.50458460397 -0.000000000010 -1201.50458460404 -0.000000000065 -1201.50458460 19 1.195710403535e+03 -7.274925538390e+03 2.640942308212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 402653184 MDV= 402467399 LenX= 402467399 LenY= 402376958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 9.40D+02 1.49D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.83D+02 4.12D+00. 126 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.32D+00 8.77D-02. 126 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 8.65D-04 1.52D-03. 108 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.11D-07 2.96D-05. 22 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.57D-11 3.12D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 5.65D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 637 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.971 30.351 299.577 -11.480 11.421 140.405 694.920 57.538 668.419 -35.914 30.682 277.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7701.200S 2018-03-25T01:33:22.000+01:00 -18.79998 -18.76341 -18.75606 -18.74934 -14.06250 -10.02971 -10.02099 -10.00045 -9.97867 -9.95176 -9.94840 -9.94628 -9.94217 -9.94133 -9.94068 -9.93385 -9.93199 -9.93036 -9.92983 -9.92934 -9.92694 -9.92690 -9.92657 -9.92362 -9.92240 -9.92216 -9.92169 -1.00263 -0.96632 -0.95761 -0.92552 -0.88960 -0.81736 -0.79464 -0.79214 -0.74340 -0.73110 -0.70369 -0.69745 -0.69194 -0.68736 -0.65560 -0.63335 -0.60562 -0.58706 -0.58567 -0.57053 -0.56232 -0.53799 -0.52807 -0.50821 -0.49797 -0.48374 -0.47924 -0.45573 -0.44887 -0.44464 -0.43073 -0.42013 -0.41807 -0.41555 -0.41418 -0.40826 -0.40493 -0.40047 -0.39993 -0.39003 -0.38637 -0.37051 -0.36932 -0.36713 -0.35414 -0.35229 -0.35129 -0.34637 -0.33773 -0.33079 -0.32785 -0.32526 -0.32202 -0.31390 -0.29782 -0.28938 -0.28160 -0.25417 -0.24865 -0.24493 -0.24344 -0.23318 -0.22287 -0.22235 -0.21339 -0.20797 -0.12003 -0.09039 -0.08004 -0.05577 -0.05284 -0.04164 -0.02827 -0.02063 0.01954 0.04899 0.05298 0.06670 0.07716 0.08610 0.09028 0.09236 0.10512 0.11579 0.11798 0.12255 0.12675 0.12698 0.13141 0.14083 0.14215 0.15207 0.15861 0.16125 0.16889 0.17686 0.17922 0.18247 0.18479 0.19189 0.19651 0.20426 0.20811 0.21159 0.21796 0.22177 0.22862 0.23289 0.23827 0.24184 0.24478 0.24917 0.25194 0.25883 0.26172 0.26853 0.27125 0.27333 0.28029 0.28121 0.28605 0.29620 0.29915 0.30709 0.31403 0.31723 0.31857 0.32367 0.32650 0.32934 0.33315 0.33857 0.34672 0.34728 0.35215 0.35541 0.35946 0.36528 0.37148 0.37458 0.37890 0.38155 0.38322 0.38819 0.39132 0.39587 0.40049 0.40530 0.41035 0.41463 0.41943 0.42432 0.43341 0.43443 0.45002 0.45164 0.45997 0.47234 0.47560 0.47907 0.48280 0.49382 0.49782 0.50689 0.51407 0.52774 0.52905 0.53815 0.55086 0.55884 0.58030 0.58296 0.59133 0.60320 0.60442 0.61515 0.61720 0.62300 0.63608 0.64559 0.64862 0.65974 0.66899 0.68004 0.68272 0.69314 0.70131 0.71244 0.71972 0.74817 0.74956 0.78226 0.78725 0.79514 0.80708 0.81878 0.82412 0.85043 0.85330 0.86803 0.87777 0.89090 0.89685 0.90635 0.91622 0.92409 0.93899 0.94554 0.95662 0.96455 0.98096 0.98507 0.99888 1.01941 1.02588 1.04082 1.04662 1.05171 1.05477 1.07114 1.08671 1.09768 1.10420 1.11423 1.12276 1.13222 1.14439 1.14969 1.16929 1.18435 1.20585 1.23324 1.24393 1.25786 1.28773 1.29499 1.33078 1.39656 1.43683 1.46347 1.47771 1.50013 1.65286 1.67947 1.70559 1.81612 22.23362 22.37708 22.43802 22.49577 22.51422 22.52830 22.53462 22.53884 22.55465 22.56618 22.58587 22.61817 22.62038 22.65401 22.65982 22.66969 22.68381 22.73339 22.74356 22.76001 22.77422 22.80668 31.48979 41.51116 41.53645 41.54577 41.58969 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.257810 -0.252813 -0.217615 -0.218670 -0.435854 0.368455 -0.024815 0.220789 0.263262 0.315488 -0.576735 0.364210 0.019693 -0.572802 -0.345884 -0.393658 -0.010517 -0.279588 -0.220132 0.079329 0.296358 -0.368001 -0.357998 -0.237602 -0.233212 -0.227501 -0.503517 0.268678 0.296457 0.334518 0.232042 0.232967 0.235428 0.235088 0.268335 0.272660 0.235001 0.235063 0.235435 0.239502 0.227094 0.258870 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.257810 -0.252813 -0.217615 -0.218670 -0.101336 0.368455 -0.024815 0.220789 0.263262 0.315488 -0.308057 0.364210 0.019693 -0.276345 -0.113842 -0.160691 -0.010517 -0.044160 0.014957 0.079329 0.296358 -0.099666 -0.085338 -0.002601 0.001851 0.007934 0.221950 0.00000 -3.86588407e-01 -4.25306474e-01 1.41569550e+00 4.01971322e+02 3.03513855e+01 2.99576676e+02 -1.14803827e+01 1.14209837e+01 1.40405066e+02 -0.0011 -0.0006 0.0007 1.9076 4.5632 7.3297 24.2278 28.2678 44.6776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2161 28.2424 44.6757 52.3306 62.5148 82.7402 85.3432 115.1883 119.5328 122.3846 137.1750 163.2491 193.3277 214.6909 233.2342 247.1067 263.4421 275.2331 295.9993 308.1732 319.9323 355.6518 380.2971 407.2728 421.0695 441.3066 444.3770 446.5660 501.8929 534.5546 556.5527 580.9366 605.9029 613.6159 627.9568 634.9526 647.8249 655.1130 678.1117 700.3668 705.5058 724.1901 729.1294 739.8489 755.0195 771.2929 804.7894 807.4770 814.6765 826.8202 862.4786 868.1469 881.4698 916.7248 933.7824 940.0647 948.9219 950.8877 978.1404 985.8321 989.4086 991.3864 1006.5406 1026.8102 1039.1649 1058.2229 1085.5974 1102.7449 1109.4140 1118.8981 1150.9979 1157.8287 1163.9189 1175.4618 1182.9219 1189.8004 1245.3836 1257.6509 1263.2492 1276.3534 1317.3593 1320.2804 1341.4226 1377.3741 1384.7259 1387.6412 1407.2559 1416.0068 1420.3972 1425.7611 1434.4155 1451.9198 1465.9567 1477.6291 1484.2423 1498.3229 1538.1257 1561.0481 1585.9762 1596.0133 1606.5361 1608.9875 1618.0209 1626.4505 1632.1692 3004.2494 3109.5884 3127.2834 3130.7983 3140.1653 3144.4813 3148.3288 3150.6397 3156.8419 3159.6582 3161.9354 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