Gaussian 09 GINC-KIMIK2072 CBGUSER 000070825 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,6,13,14,4,5,15,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37OCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s1s13s14;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5503.inp" -scrdir="/scratch/" chk=000070825.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000070825 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 37 4 7 8 9 5 10 11 12 6 13 6 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 15 36 1.3612 0.9726 1.5377 1.5439 1.5442 1.5454 1.4913 1.5603 1.5603 1.5649 1.3723 1.3724 1.3949 1.395 1.0843 1.0965 1.0955 1.0966 1.0954 1.0965 1.0965 1.0973 1.0964 1.0965 1.0962 1.0955 1.0964 1.0955 1.0962 1.0965 1.0968 1.0963 1.0962 1.3949 1.0826 1.3948 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 7 7 8 5 5 5 10 10 11 2 2 6 3 3 6 4 4 5 2 2 2 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 4 4 15 5 5 15 1 1 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 14 14 14 15 15 15 37 7 8 9 8 9 9 10 11 12 11 12 12 6 13 13 6 14 14 5 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 15 36 36 13 14 14 109.0583 109.6564 109.6606 113.8566 109.2015 107.1757 107.1658 111.2563 111.2657 115.4131 107.544 105.4279 105.414 118.3352 118.3226 123.3422 120.0103 119.9934 119.9963 118.3319 121.4349 120.2332 111.0732 112.4927 111.0928 106.8189 107.6458 107.4705 112.4905 111.0664 111.0888 106.8182 107.4776 107.6533 110.7157 112.0231 112.0233 106.4923 106.4876 108.7979 111.3283 111.9566 110.7817 107.1388 107.8866 107.5458 111.9678 111.3314 110.7818 107.127 107.5427 107.8863 111.0907 111.5013 111.5053 106.9556 106.961 108.6061 118.3259 124.0147 117.6593 119.9994 122.7114 117.2892 120.0007 119.995 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 10 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 2 2 13 13 2 2 6 6 3 3 14 14 3 3 6 6 4 4 35 35 5 5 36 36 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 13 13 13 13 14 14 14 14 15 15 4 4 4 4 4 4 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 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 13 13 13 13 6 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 13 14 6 13 6 13 6 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 14 6 14 6 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 16 5 16 15 35 15 35 4 16 4 16 15 36 15 36 1 14 1 14 1 13 1 13 -0.0002 -179.9957 59.9916 -120.0467 -59.9078 120.0538 -179.9532 0.0084 177.4845 -62.8347 57.6948 -62.336 57.3448 177.8743 53.4338 173.1145 -66.356 62.8524 -177.4738 -57.6818 -57.3245 62.3492 -177.8588 -173.1006 -53.4268 66.3652 179.9883 -61.302 61.2844 -58.568 60.1417 -177.2719 58.5464 177.256 -60.1575 60.0023 -119.9938 -59.8968 120.107 -179.9417 0.0621 178.3446 -61.7543 58.2892 -59.5731 60.328 -179.6285 52.5392 172.4403 -67.5162 61.7718 -178.3325 -58.2754 -60.3047 59.5911 179.6482 -172.4264 -52.5307 67.5264 179.984 -60.8146 60.773 -56.8203 62.3811 -176.0312 56.7866 175.9881 -62.4243 179.9559 -0.0254 -0.0037 -179.985 -179.9606 0.0406 -0.001 -179.9998 -179.9873 -0.0058 0.0089 179.9904 179.9867 -0.0108 -0.0095 179.993 -179.995 0.0005 0.0039 179.9993 -179.9998 0.0047 -0.0022 -179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8474 LenP2D= 28027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.56D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00230 0.00230 0.00263 0.00268 0.00880 0.01532 0.01644 0.02156 0.02156 0.02163 0.02206 0.02206 0.02294 0.02320 0.02418 0.04770 0.04915 0.05067 0.05269 0.05291 0.05328 0.05386 0.05395 0.05396 0.05398 0.05492 0.05507 0.05509 0.05515 0.05572 0.05581 0.05621 0.06463 0.14489 0.14748 0.15185 0.15191 0.15235 0.15626 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16080 0.16270 0.16736 0.21390 0.22934 0.23550 0.24921 0.25011 0.26100 0.26360 0.26794 0.27123 0.27964 0.28164 0.28746 0.31829 0.33541 0.33886 0.34012 0.34034 0.34068 0.34074 0.34076 0.34078 0.34079 0.34086 0.34094 0.34099 0.34103 0.34107 0.34183 0.34191 0.34194 0.34300 0.34837 0.35448 0.35535 0.36648 0.42239 0.43041 0.43768 0.46520 0.48101 0.50565 0.52210 0.52838 RFO step: Lambda=-1.49820846D-06. 1 2 0.00139551 0.00000071 0.00000042 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 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 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 2.66588 1.86972 2.92842 2.94565 2.94565 2.92986 2.92816 2.94577 2.94575 2.92924 2.68088 2.67797 2.68553 2.67236 2.07138 2.09119 2.08680 2.08886 2.08680 2.09119 2.08886 2.08881 2.09006 2.09006 2.09109 2.08713 2.08880 2.08712 2.09109 2.08880 2.08917 2.08926 2.08926 2.66867 2.07197 2.66365 2.06407 1.93034 1.90941 1.90945 1.96366 1.90724 1.88664 1.88663 1.90885 1.90895 1.96168 1.90729 1.88818 1.88815 2.09203 2.12985 2.06130 2.08992 2.12819 2.06507 2.13710 2.07259 2.07350 1.92426 1.94756 1.93417 1.88368 1.89102 1.88123 1.94758 1.92426 1.93417 1.88366 1.88123 1.89102 1.91182 1.94971 1.94971 1.87791 1.87793 1.89399 1.92355 1.94831 1.93336 1.88391 1.89078 1.88203 1.94837 1.92353 1.93336 1.88387 1.88204 1.89078 1.91223 1.94925 1.94924 1.87981 1.87984 1.89087 2.09238 2.10449 2.08632 2.09108 2.13096 2.06115 2.13141 2.03234 2.11944 0.00001 -3.14158 1.04424 -2.09729 -1.04454 2.09712 3.14144 -0.00009 -3.12879 -1.03576 1.06085 -1.03865 1.05438 -3.13219 1.01067 3.10370 -1.08287 1.03591 3.12893 -1.06072 -1.05420 1.03882 3.13235 -3.10353 -1.01051 1.08302 3.14148 -1.06275 1.06249 -1.03141 1.04755 -3.11039 1.03114 3.11010 -1.04785 1.04449 -2.09700 -1.04372 2.09798 -3.14122 0.00047 -3.12993 -1.03659 1.06099 -1.04070 1.05264 -3.13296 1.01134 3.10467 -1.08093 1.03671 3.13002 -1.06092 -1.05245 1.04086 3.13310 -3.10451 -1.01120 1.08105 3.14156 -1.06032 1.06022 -1.03223 1.04907 -3.11356 1.03206 3.11336 -1.04928 -3.14152 0.00006 0.00001 3.14159 3.14153 -0.00006 0.00000 3.14159 -3.14151 0.00010 -0.00001 -3.14159 3.14150 -0.00012 0.00000 3.14157 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00003 -3.14156 0.00020 -0.00010 -0.00020 -0.00005 -0.00005 0.00017 -0.00030 -0.00004 -0.00004 0.00015 -0.00032 -0.00002 -0.00004 -0.00010 -0.00003 -0.00003 0.00006 0.00002 0.00006 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00007 0.00003 0.00007 -0.00003 0.00003 -0.00003 0.00003 0.00003 0.00016 -0.00008 0.00006 -0.00001 -0.00013 -0.00005 -0.00006 0.00010 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00005 0.00001 0.00000 0.00000 -0.00024 0.00004 0.00020 -0.00017 -0.00003 0.00019 -0.00013 0.00008 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00005 -0.00004 -0.00004 -0.00003 0.00002 0.00003 0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00004 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00014 0.00011 0.00003 -0.00014 0.00012 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00006 0.00006 0.00006 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006 0.00004 0.00003 0.00003 0.00003 0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00002 0.00009 -0.00006 -0.00006 0.00001 -0.00026 0.00008 0.00008 0.00005 0.00008 -0.00004 0.00009 0.00004 0.00001 0.00005 0.00006 0.00004 0.00006 0.00005 0.00004 0.00004 0.00003 0.00003 0.00001 0.00006 0.00004 0.00006 0.00001 0.00004 0.00000 0.00004 0.00004 0.00021 0.00004 0.00002 0.00004 0.00007 -0.00015 -0.00015 0.00009 0.00000 0.00011 0.00011 -0.00003 -0.00002 0.00011 -0.00010 0.00002 0.00002 -0.00012 0.00010 0.00002 -0.00003 0.00006 -0.00003 -0.00001 0.00005 -0.00004 0.00002 -0.00006 0.00002 0.00000 0.00002 0.00001 -0.00006 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00007 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00006 -0.00008 0.00002 0.00007 0.00007 -0.00001 -0.00008 -0.00006 0.00002 0.00007 -0.00001 0.00007 -0.00017 0.00001 0.00001 0.00009 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-0.00006 -0.00004 0.00002 0.00004 0.00005 0.00007 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 2.66639 1.86953 2.92769 2.94560 2.94560 2.93040 2.92733 2.94563 2.94562 2.92983 2.68012 2.67786 2.68539 2.67213 2.07123 2.09104 2.08691 2.08888 2.08691 2.09104 2.08888 2.08871 2.09007 2.09007 2.09098 2.08727 2.08884 2.08726 2.09098 2.08884 2.08905 2.08931 2.08931 2.66896 2.07173 2.66381 2.06401 1.92975 1.90891 1.90890 1.96454 1.90692 1.88688 1.88688 1.90863 1.90871 1.96211 1.90719 1.88825 1.88822 2.09133 2.12969 2.06217 2.08939 2.12790 2.06590 2.13632 2.07308 2.07379 1.92422 1.94778 1.93428 1.88352 1.89094 1.88116 1.94777 1.92422 1.93429 1.88352 1.88116 1.89095 1.91177 1.95005 1.95005 1.87755 1.87754 1.89405 1.92369 1.94858 1.93361 1.88354 1.89055 1.88195 1.94863 1.92368 1.93361 1.88350 1.88195 1.89055 1.91224 1.94949 1.94948 1.87952 1.87954 1.89093 2.09185 2.10496 2.08638 2.09053 2.13157 2.06108 2.13123 2.03234 2.11961 0.00001 -3.14158 1.04420 -2.09741 -1.04355 2.09802 -3.14127 0.00031 -3.12846 -1.03551 1.06123 -1.03949 1.05346 -3.13298 1.01009 3.10304 -1.08341 1.03543 3.12837 -1.06131 -1.05354 1.03940 3.13290 -3.10312 -1.01017 1.08333 -3.14144 -1.06274 1.06306 -1.03106 1.04764 -3.10974 1.03137 3.11007 -1.04731 1.04419 -2.09733 -1.04360 2.09807 -3.14131 0.00036 -3.12903 -1.03590 1.06193 -1.04031 1.05283 -3.13253 1.01180 3.10493 -1.08043 1.03601 3.12913 -1.06185 -1.05267 1.04045 3.13266 -3.10479 -1.01167 1.08054 3.14152 -1.06057 1.06039 -1.03223 1.04886 -3.11336 1.03200 3.11310 -1.04912 -3.14158 0.00002 0.00003 -3.14155 3.14159 0.00001 -0.00003 3.14158 -3.14153 0.00005 -0.00001 3.14157 3.14151 -0.00011 -0.00001 3.14156 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00001 0.00002 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000063 0.005711 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.588007e-06 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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 37 4 7 8 9 5 10 11 12 6 13 6 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 15 36 1.4107 0.9894 1.5497 1.5588 1.5588 1.5504 1.5495 1.5588 1.5588 1.5501 1.4187 1.4171 1.4211 1.4142 1.0961 1.1066 1.1043 1.1054 1.1043 1.1066 1.1054 1.1054 1.106 1.106 1.1066 1.1045 1.1053 1.1045 1.1066 1.1053 1.1055 1.1056 1.1056 1.4122 1.0964 1.4095 1.0923 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 15 4 4 4 7 7 8 5 5 5 10 10 11 2 2 6 3 3 6 4 4 5 2 2 2 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 4 4 15 5 5 15 1 1 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 14 14 14 15 15 15 37 7 8 9 8 9 9 10 11 12 11 12 12 6 13 13 6 14 14 5 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 15 36 36 13 14 14 110.6004 109.4012 109.4033 112.5096 109.2768 108.0965 108.096 109.3692 109.375 112.3961 109.2798 108.1848 108.183 119.8646 122.0314 118.104 119.7439 121.9364 118.3197 122.4469 118.7505 118.8026 110.2518 111.5872 110.82 107.9268 108.3474 107.7865 111.5882 110.2517 110.8198 107.926 107.7867 108.3473 109.5394 111.7101 111.7102 107.5962 107.5973 108.5177 110.2114 111.6301 110.7734 107.94 108.3339 107.8327 111.6333 110.2104 110.7731 107.9378 107.8331 108.3337 109.5629 111.6836 111.6834 107.705 107.7066 108.3387 119.8846 120.5781 119.5373 119.8099 122.0949 118.0951 122.1209 116.4443 121.4348 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 37 37 7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 10 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 2 2 13 13 2 2 6 6 3 3 14 14 3 3 6 6 4 4 35 35 5 5 36 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 13 13 13 13 14 14 14 15 15 4 4 4 4 4 4 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 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 13 13 13 13 6 6 6 6 14 14 14 14 15 15 15 15 15 15 15 13 14 6 13 6 13 6 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 14 6 14 6 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 16 5 16 15 35 15 35 4 16 4 16 15 36 15 36 1 14 1 14 1 13 1 0.0004 -179.9994 59.8307 -120.1657 -59.8475 120.156 -180.0087 -0.0052 -179.2665 -59.3448 60.7825 -59.5105 60.4112 -179.4615 57.9071 177.8288 -62.0439 59.3534 179.2747 -60.7747 -60.4013 59.52 179.4706 -177.8193 -57.8979 62.0527 -180.0067 -60.8911 60.8763 -59.0954 60.0202 -178.2124 59.0798 178.1953 -60.0372 59.8448 -120.1494 -59.8005 120.2052 -179.9787 0.027 -179.3316 -59.3923 60.7905 -59.6276 60.3116 -179.5055 57.9454 177.8847 -61.9325 59.3992 179.3371 -60.7861 -60.3012 59.6367 179.5135 -177.8754 -57.9375 61.9393 179.9982 -60.752 60.7464 -59.1423 60.1076 -178.3941 59.1325 178.3823 -60.1193 -179.996 0.0033 0.0006 -180.0001 179.9965 -0.0037 -0.0001 179.9998 -179.9951 0.0056 -0.0006 180.0001 179.9945 -0.0071 0.0001 179.9986 -180.0002 -0.0004 -0.0001 179.9998 -179.9998 0.0004 0.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 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6.192162 4.565711 5.802950 3.815219 7.114634 5.331759 6.334095 5.926876 7.560660 7.164063 8.573842 8.024442 8.305684 2.558466 3.145762 3.796974 1.788041 0.000000 5.688944 5.612193 2.207700 4.550451 2.793911 3.418159 5.332788 6.290577 6.880971 3.514736 1.105345 2.780663 5.068304 3.596338 4.661182 3.462177 6.334579 4.646192 5.187576 5.749131 7.164273 6.788545 7.666650 6.829908 7.382947 3.796972 3.827682 4.378121 1.785873 1.793245 0.000000 6.158679 7.304769 2.184631 5.998113 3.525022 4.735195 7.559773 7.560176 8.574079 2.736485 2.736360 1.105539 6.265215 3.996336 5.405849 4.898095 8.576338 6.902283 7.668491 6.902857 8.576759 7.669019 9.464076 8.726561 8.726662 2.491190 3.750999 3.114298 3.750866 2.490954 3.114210 0.000000 4.763646 6.667085 2.211674 5.229317 2.857771 4.208425 7.259742 6.939220 7.751291 2.776792 3.502667 1.105590 5.201133 2.846152 4.175946 4.697131 8.305613 6.822422 7.382214 6.469975 8.025313 6.830531 8.724377 7.913857 7.707944 3.092412 3.809843 2.581261 4.382755 3.761512 3.809473 1.785489 0.000000 4.764019 6.666774 2.211672 5.229134 2.857723 4.208192 6.938364 7.259849 7.750998 3.502698 2.776844 1.105591 5.201127 2.846426 4.176145 4.696770 8.024436 6.468909 6.829510 6.822687 8.305655 7.382552 8.724050 7.707548 7.913718 3.761671 4.382749 3.809426 3.809922 3.092399 2.581365 1.785508 1.792716 0.000000 2.713536 2.821138 5.494561 2.188895 3.945324 3.435990 3.932325 3.932187 2.503098 6.178179 6.178421 6.271726 1.096439 3.446085 2.173286 4.342347 4.684440 4.604274 3.801904 4.604245 4.684255 3.801643 3.584656 2.276998 2.276542 7.262193 6.044839 6.074853 6.045272 7.262399 6.075167 7.336707 6.207554 6.207558 0.000000 2.569682 5.494354 2.841000 3.944825 2.198690 3.443590 6.182289 6.182442 6.267406 3.950457 3.951115 2.523572 3.432236 1.092258 2.151728 4.353182 7.265979 6.053276 6.077274 6.053581 7.266112 6.077415 7.332890 6.203616 6.203501 4.704201 4.620459 3.816454 4.621155 4.704680 3.817614 3.604777 2.291345 2.291963 4.319231 0.000000 0.989413 5.025889 5.813535 3.931626 4.425531 4.667139 6.031760 6.031689 4.836322 6.715105 6.715698 6.006994 2.524196 3.237885 1.987787 5.749028 6.901966 6.523954 5.738413 6.524010 6.901836 5.738238 5.899897 4.463479 4.463124 7.710687 6.959845 6.444637 6.960605 7.711159 6.445629 7.109011 5.718718 5.719019 2.341353 3.542017 0.000000 0.7740367 0.4103180 0.3049388 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8437 LenP2D= 27857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.28D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.629452431740 -620.762445039614 -0.132992607873 -621.034219555236 -0.271774515622 -621.037932638578 -0.003713083342 -621.051618362950 -0.013685724372 -621.052155843120 -0.000537480171 -621.052174104986 -0.000018261866 -621.052179918307 -0.000005813320 -621.051700034665 0.000479883642 -621.051700648839 -0.000000614175 -621.051700537452 0.000000111387 -621.051700848703 -0.000000311250 -621.051700856088 -0.000000007386 -621.051700856439 -0.000000000350 -621.051700856489 -0.000000000050 -621.051700856489 -0.000000000001 -621.051700856 16 6.186302995492e+02 -3.521897973684e+03 1.243027957338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.90380198e-01 2.38889653e-01 2.26996833e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016744684 -0.028690486 0.000009893 -0.009328835 0.005534365 0.000053249 0.043219249 0.022004487 -0.000029413 -0.054671434 0.023451220 0.000062979 0.011518664 -0.004390375 -0.000029249 0.018125242 0.006048817 0.000007435 0.000439207 0.002192180 -0.003419298 0.000432044 0.002154246 0.003287835 0.000301658 -0.000740164 0.000045598 -0.005269645 -0.001980267 -0.000264564 -0.005310254 -0.001971871 0.000243780 -0.009502264 -0.001547827 0.000055427 0.008414048 -0.022346216 -0.000007598 0.004314167 -0.014449435 0.000011545 -0.000442098 0.018618546 -0.000024820 -0.000895871 0.005799461 -0.000005181 -0.006300449 0.002674112 0.000954335 0.005677574 0.003150304 0.000583088 0.000643517 -0.003731375 -0.004835299 0.005692717 0.003164854 -0.000588059 -0.006288020 0.002659135 -0.000946226 0.000651870 -0.003752587 0.004878824 -0.002764285 0.005354245 -0.000004165 0.000650278 -0.004480905 -0.004865356 0.000666585 -0.004444467 0.004816703 0.005870006 0.001822703 -0.001835473 -0.005739216 0.003855380 -0.000098303 -0.000547991 -0.003689480 0.005061819 -0.005734956 0.003834481 0.000114680 0.005883883 0.001812785 0.001841792 -0.000545889 -0.003672649 -0.005045685 0.001868709 0.005749358 0.000002107 -0.000337435 -0.004656282 0.004732681 -0.000344671 -0.004669565 -0.004771160 -0.009945056 0.000168664 0.000004131 0.005271222 -0.000806575 0.000002229 -0.012416957 -0.010028818 -0.000000282 0.054671434 0.009558885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.067273170821 -621.067346926180 -0.000073755360 -621.067345796318 0.000001129862 -621.066868549803 0.000477246516 -621.066869083729 -0.000000533927 -621.066869050941 0.000000032788 -621.066869233738 -0.000000182796 -621.066869253384 -0.000000019647 -621.066869254016 -0.000000000632 -621.066869254082 -0.000000000065 -621.066869254079 0.000000000003 -621.066869254 11 6.176899547100e+02 -3.490749235402e+03 1.228052994278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784554 -9.957745 -9.918667 -9.915121 -9.907941 -9.905709 -9.895900 -9.888581 -9.886001 -9.883061 -9.880624 -9.880615 -9.878078 -9.878069 -9.877241 -0.961041 -0.778010 -0.744384 -0.721093 -0.659549 -0.657151 -0.614998 -0.612410 -0.610566 -0.609757 -0.560848 -0.541846 -0.512348 -0.467653 -0.455915 -0.441921 -0.414130 -0.403410 -0.397891 -0.388604 -0.383859 -0.374898 -0.369340 -0.352036 -0.338802 -0.335536 -0.333702 -0.331844 -0.330629 -0.325464 -0.316834 -0.312994 -0.310136 -0.295951 -0.292518 -0.287001 -0.278621 -0.270471 -0.266651 -0.263519 -0.210195 -0.185477 -0.025788 -0.019628 0.036932 0.069014 0.086398 0.099739 0.104859 0.112958 0.114122 0.117088 0.118528 0.125404 0.131942 0.132108 0.149936 0.153215 0.161437 0.163546 0.164768 0.167811 0.170989 0.174083 0.178528 0.182107 0.184608 0.200390 0.207251 0.209952 0.211684 0.218044 0.219366 0.234830 0.239704 0.247014 0.257286 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15.952947 15.952770 15.952569 15.956164 15.956117 15.957066 15.956132 15.957063 15.956175 2.579561 1.465084 1.359180 1.444714 1.618570 1.616511 1.354508 1.335804 1.356887 1.336419 1.502152 1.582873 1.491829 1.486736 1.265798 1.350365 1.353240 1.027025 1.136055 0.961607 0.966023 1.060604 1.088266 1.063778 1.024706 1.239778 1.188652 1.143325 1.296080 1.305742 1.053545 1.054837 1.722183 1.408510 1.250056 1.217991 1.376808 1.414900 1.524182 1.489321 1.213448 1.616640 1.478264 1.583299 1.429537 1.093184 0.981117 1.632989 1.307591 1.121910 1.071605 1.237104 1.337689 1.112922 1.272301 1.096828 1.312491 1.327974 0.914228 1.111856 1.081857 0.937495 0.984150 1.097625 1.095313 0.960821 1.532600 1.344143 1.138581 1.194662 1.226660 1.238723 1.312962 1.537558 1.559747 1.498583 1.070222 1.869842 1.789591 1.656459 1.415315 1.118413 1.138770 1.159067 1.128136 1.299080 1.786220 1.622880 1.634864 1.914320 1.174385 1.935169 1.497459 2.107853 1.808215 0.954808 0.973013 1.791730 2.021650 2.245045 2.608009 2.286327 1.577970 2.471256 2.331371 2.443782 2.034807 2.501671 2.212294 2.028084 1.794062 1.827030 1.893580 2.479398 1.702657 3.013322 1.685533 2.519604 2.339601 2.445136 2.085859 1.985924 2.144595 2.551471 2.604536 2.291200 2.898230 3.021714 2.948537 2.845258 3.161050 2.943372 2.928665 3.186728 2.768055 2.860720 2.719569 2.846019 2.785653 2.730339 2.637262 2.750946 2.632367 2.662126 2.577559 2.601643 2.989236 2.589952 2.914401 2.606788 2.698451 2.681590 2.805161 2.813918 2.674016 2.560614 2.578193 2.716551 2.881292 3.242536 3.169445 3.084943 3.078161 5.034996 57.407569 57.410553 57.402498 57.397959 57.399257 57.398122 57.398037 57.400069 57.405169 57.393874 57.397686 57.386031 57.402801 57.387552 105.845494 6.176899547100D+02 PT1320.500S Fri Jun 9 01:34:08 2017 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.419890 0.116821 0.088620 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0.28281 0.51332 0.26904 0.51066 0.26702 0.51332 0.26904 0.51105 0.28280 0.51066 0.26702 0.51134 0.26921 0.51174 0.27356 0.51174 0.27357 0.51106 0.28252 0.51351 0.27123 0.51065 0.26584 0.51351 0.27125 0.51106 0.28252 0.51065 0.26584 0.51151 0.27300 0.51152 0.27009 0.51151 0.27008 0.51604 0.24166 0.51407 0.21240 0.48585 0.16366 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.446297 0.109456 0.115365 0.571494 0.547938 -0.639983 -0.699956 -0.699950 -0.749229 -0.701263 -0.701280 -0.746313 -0.652341 -0.587872 0.307451 0.222753 0.206145 0.217640 0.222321 0.217641 0.206146 0.222321 0.219442 0.214702 0.214690 0.206420 0.215267 0.223511 0.215238 0.206422 0.223515 0.215489 0.218393 0.218408 0.242303 0.273524 0.350490 0.00000 -6.05765789e-01 2.88584529e-01 7.54052935e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5397 0.7335 0.0002 1.7055 -85.7998 -91.5640 -96.8410 6.7714 -0.0015 -0.0009 5.6018 -0.1624 -5.4394 6.7714 -0.0015 -0.0009 0.4631 -32.3679 -0.0392 -29.6901 -10.9652 -0.0100 0.0736 -9.8827 -0.0050 0.0012 -3277.7834 -1469.3203 -462.7100 7.5117 0.1316 127.9343 -0.0058 0.1325 0.0050 -762.9020 -639.8918 -348.0783 -0.0037 0.0332 2.4176 0 -621.0668693 6.809E-9 9.456E-5 4.1648021,-0.1207429,-4.0440592,5.0343447,-0.0011318,-0.0006687 C01 [X(C14H22O1)] -0.6057658 0.2885845 0.0000754 @ -0.000006277 -0.000301162 -0.000000257 0.000103447 -0.000105944 -0.000000459 -0.000276654 -0.000065603 0.000002049 0.000429156 0.000097131 -0.000004028 -0.000080842 -0.000062951 0.000000383 -0.000284890 0.000248963 0.000002303 0.000021881 -0.000034303 0.000073735 0.000024046 -0.000036234 -0.000072104 -0.000081345 -0.000023509 -0.000001647 0.000015800 -0.000096472 -0.000107528 0.000016163 -0.000097154 0.000104984 0.000088861 -0.000029957 0.000001372 -0.000410698 0.000027533 0.000001630 0.000301790 0.000083895 -0.000001687 0.000026215 0.000224718 0.000000409 0.000016337 -0.000032718 0.000000964 0.000029670 -0.000011165 0.000003669 0.000039158 0.000044445 -0.000008612 0.000001328 -0.000002685 -0.000019100 0.000043349 0.000043389 0.000007373 0.000029763 -0.000011356 -0.000004232 0.000000861 -0.000002304 0.000019549 0.000004743 -0.000026740 0.000000735 -0.000045045 -0.000002104 -0.000008986 -0.000048478 0.000000730 0.000010354 -0.000032832 0.000004375 0.000014321 -0.000033714 0.000059117 0.000019397 0.000009911 0.000009190 0.000037517 -0.000035122 0.000058938 -0.000018815 -0.000032595 0.000004214 -0.000014544 0.000009664 0.000009431 -0.000037585 -0.000021746 -0.000025277 -0.000000396 0.000031357 -0.000013991 0.000021898 0.000031283 -0.000014083 -0.000021836 0.000088381 0.000008796 -0.000001017 -0.000034316 -0.000029936 0.000000219 0.000061389 0.000100784 -0.000000029 184.14919999999995 AuxInfo=1/0/N:7,8,9,10,11,12,6,13,14,4,5,15,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37OCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s1s13s14;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000070825 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,6,13,14,4,5,15,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37OCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s1s13s14;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6020.inp" -scrdir="/scratch/" chk=000070825-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 000070825 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000432 0.000094 0.005233 0.001693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.662654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.9394302091 194 448 194 57 57 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 37 37 37 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 0 184.14919999999995 AuxInfo=1/0/N:7,8,9,10,11,12,6,13,14,4,5,15,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37OCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s1s13s14;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.066292 0.000000 4.988789 5.133835 0.000000 3.755103 1.549651 3.895266 0.000000 3.703073 3.896973 1.549514 2.489084 0.000000 4.198793 2.569717 2.570129 1.418663 1.421123 0.000000 6.015292 1.558768 5.419891 2.536922 4.416994 3.090552 0.000000 6.015279 1.558769 5.420105 2.536956 4.417198 3.090744 2.542401 0.000000 5.176062 1.550414 6.451371 2.577754 5.065705 3.899959 2.516925 2.516917 0.000000 5.947535 5.418031 1.558834 4.413310 2.536362 3.089279 5.830343 5.246845 6.811961 0.000000 5.948174 5.417679 1.558825 4.413208 2.536446 3.089001 5.246251 5.829921 6.811700 2.542547 0.000000 5.062031 6.450739 1.550087 5.063724 2.575662 3.899763 6.813175 6.813592 7.638118 2.518120 2.518083 0.000000 2.470429 2.595984 4.398221 1.417118 2.849140 2.432063 3.650646 3.650608 2.904022 5.118306 5.118524 5.213544 0.000000 2.397499 4.402768 2.592116 2.853521 1.414152 2.434372 5.123756 5.123886 5.219731 3.646577 3.647062 2.897552 2.461175 0.000000 1.410725 3.886061 3.879810 2.448837 2.443047 2.789179 4.803398 4.803427 4.315379 4.796901 4.797363 4.306201 1.412200 1.409543 0.000000 5.294779 2.744384 2.745092 2.170260 2.173038 1.096127 2.916481 2.916747 4.259196 2.915627 2.914917 4.259428 3.423279 3.424725 3.885304 0.000000 6.976150 2.201934 6.433300 3.504828 5.478248 4.112654 1.106609 2.779687 2.738035 6.712726 6.208900 7.864780 4.570091 6.197523 5.809629 3.816820 0.000000 6.345543 2.217166 4.809999 2.794606 4.081185 2.801846 1.104290 2.806418 3.498094 5.146678 4.452584 6.272184 4.082803 5.040897 5.029056 2.293726 1.787825 0.000000 5.758639 2.208270 5.614089 2.795147 4.553768 3.419580 1.105376 3.514992 2.780722 6.290787 5.332510 6.882106 3.600230 5.073722 4.667607 3.463378 1.793468 1.785235 0.000000 6.345664 2.217179 4.810364 2.794733 4.081542 2.802175 2.806353 1.104287 3.498092 4.453444 5.146244 6.272779 4.082877 5.041173 5.029216 2.294149 3.145083 2.618134 3.827792 0.000000 6.976089 2.201933 6.433544 3.504852 5.478450 4.112844 2.779764 1.106609 2.737948 6.209650 6.712289 7.865192 4.570020 6.197634 5.809624 3.817110 2.557540 3.145316 3.796867 1.787813 0.000000 5.758543 2.208268 5.614294 2.795121 4.553972 3.419753 3.514991 1.105376 2.780783 5.332868 6.290392 6.882664 3.600102 5.073826 4.667569 3.463639 3.796848 3.827797 4.379053 1.785235 1.793465 0.000000 6.274927 2.184476 7.304717 3.526214 5.999696 4.734736 2.734154 2.734012 1.105353 7.557777 7.557442 8.573486 4.002463 6.270804 5.414644 4.897073 2.488495 3.748344 3.113478 3.748193 2.488252 3.113374 0.000000 4.888548 2.212620 6.669322 2.861978 5.232888 4.210126 2.775145 3.502349 1.106014 7.260204 6.938505 7.753061 2.855337 5.209857 4.188184 4.697870 3.089914 3.808476 2.580587 4.382428 3.760208 3.810864 1.784442 0.000000 4.888260 2.212620 6.669317 2.861863 5.232856 4.210117 3.502359 2.775276 1.106014 6.938641 7.259954 7.753158 2.855060 5.209736 4.187959 4.697940 3.760352 4.382431 3.810751 3.808616 3.090000 2.580806 1.784455 1.795425 0.000000 6.897258 6.431264 2.201434 5.474443 3.504019 4.111291 6.712537 6.209213 7.863394 1.106556 2.780166 2.739330 6.191982 4.565366 5.802600 3.815685 7.560932 5.927150 7.164355 5.332401 7.115230 6.334328 8.574077 8.305865 8.024528 0.000000 6.301452 4.807512 2.217893 4.076788 2.795057 2.800226 5.146101 4.452482 6.270218 1.104459 2.806475 3.499397 5.036042 4.080065 5.024095 2.292513 5.926814 4.408508 5.748798 3.546748 5.332056 4.645413 6.899486 6.821919 6.468087 1.788068 0.000000 5.687850 5.612910 2.207711 4.550739 2.793845 3.418697 6.291317 5.333996 6.881546 1.105345 3.514735 2.780653 5.068028 3.595538 4.660437 3.463314 7.165120 5.749897 6.789109 4.647764 6.335962 5.188579 7.667354 7.383413 6.830364 1.793248 1.785870 0.000000 6.302236 4.807252 2.217923 4.076839 2.795267 2.800060 4.452170 5.145486 6.270087 2.806435 1.104455 3.499387 5.036445 4.080652 5.024714 2.291695 5.331506 3.546156 4.645558 4.407743 5.926202 5.748131 6.899257 6.468195 6.821726 3.145558 2.617989 3.827699 0.000000 6.897757 6.431026 2.201413 5.474393 3.504073 4.111121 6.208777 6.712256 7.863214 2.780224 1.106557 2.739205 6.192162 4.565711 5.802950 3.815219 7.114634 5.331759 6.334096 5.926876 7.560659 7.164063 8.573841 8.024443 8.305684 2.558465 3.145761 3.796974 1.788041 0.000000 5.688944 5.612194 2.207700 4.550451 2.793912 3.418159 5.332789 6.290577 6.880970 3.514737 1.105346 2.780664 5.068304 3.596338 4.661182 3.462178 6.334580 4.646192 5.187576 5.749131 7.164273 6.788545 7.666650 6.829908 7.382947 3.796972 3.827682 4.378122 1.785873 1.793246 0.000000 6.158679 7.304770 2.184631 5.998113 3.525023 4.735195 7.559774 7.560176 8.574079 2.736484 2.736361 1.105540 6.265215 3.996337 5.405850 4.898096 8.576338 6.902283 7.668492 6.902857 8.576758 7.669019 9.464076 8.726562 8.726663 2.491190 3.750999 3.114297 3.750867 2.490954 3.114210 0.000000 4.763646 6.667085 2.211675 5.229317 2.857771 4.208425 7.259743 6.939220 7.751290 2.776792 3.502667 1.105590 5.201133 2.846152 4.175946 4.697131 8.305614 6.822422 7.382215 6.469975 8.025313 6.830531 8.724376 7.913857 7.707944 3.092412 3.809843 2.581260 4.382756 3.761513 3.809473 1.785489 0.000000 4.764019 6.666775 2.211672 5.229135 2.857724 4.208192 6.938364 7.259849 7.750997 3.502698 2.776844 1.105590 5.201127 2.846426 4.176145 4.696770 8.024437 6.468909 6.829511 6.822687 8.305654 7.382552 8.724050 7.707549 7.913718 3.761671 4.382748 3.809425 3.809922 3.092399 2.581365 1.785509 1.792716 0.000000 2.713536 2.821138 5.494562 2.188895 3.945325 3.435989 3.932325 3.932187 2.503097 6.178180 6.178422 6.271726 1.096439 3.446085 2.173285 4.342347 4.684440 4.604274 3.801904 4.604245 4.684254 3.801644 3.584655 2.276998 2.276542 7.262193 6.044839 6.074853 6.045272 7.262399 6.075168 7.336708 6.207554 6.207559 0.000000 2.569682 5.494355 2.841000 3.944825 2.198691 3.443590 6.182290 6.182442 6.267406 3.950458 3.951115 2.523572 3.432236 1.092259 2.151729 4.353183 7.265980 6.053277 6.077275 6.053581 7.266112 6.077416 7.332890 6.203617 6.203502 4.704201 4.620459 3.816454 4.621156 4.704680 3.817615 3.604777 2.291345 2.291963 4.319232 0.000000 0.989413 5.025889 5.813535 3.931626 4.425531 4.667138 6.031760 6.031689 4.836322 6.715106 6.715698 6.006994 2.524196 3.237885 1.987787 5.749028 6.901966 6.523954 5.738414 6.524010 6.901836 5.738238 5.899897 4.463480 4.463124 7.710687 6.959845 6.444637 6.960605 7.711159 6.445630 7.109011 5.718717 5.719020 2.341354 3.542018 0.000000 C14H22O 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 0 184.14919999999995 AuxInfo=1/0/N:7,8,9,10,11,12,6,13,14,4,5,15,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37OCCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s1s13s14;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7740367 0.4103180 0.3049388 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= 9045 NPrTT= 44932 LenC2= 8437 LenP2D= 27857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.28D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.669877928066 -620.793452006032 -0.123574077965 -621.051155784823 -0.257703778791 -621.054391024668 -0.003235239845 -621.066733823700 -0.012342799032 -621.067322146769 -0.000588323069 -621.067343152804 -0.000021006035 -621.067348776300 -0.000005623496 -621.066867616715 0.000481159586 -621.066868032187 -0.000000415472 -621.066867981168 0.000000051019 -621.066868302703 -0.000000321535 -621.066868309351 -0.000000006648 -621.066868309757 -0.000000000406 -621.066868309822 -0.000000000065 -621.066868309820 0.000000000002 -621.066868309817 0.000000000004 -621.066868310 17 6.176899572851e+02 -3.490749277280e+03 1.228053021476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616112. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.73D+02 9.68D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 6.52D+01 2.15D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.88D-01 5.05D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 4.51D-05 6.72D-04. 49 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 6.25D-09 7.53D-06. 6 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 6.41D-13 9.59D-08. 2 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 5.48D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 501 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.232 1.962 167.250 0.008 0.002 111.186 300.946 1.165 316.457 0.015 0.003 175.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2309.800S Fri Jun 9 01:43:54 2017 -18.78455 -9.95774 -9.91867 -9.91512 -9.90794 -9.90571 -9.89590 -9.88858 -9.88600 -9.88306 -9.88062 -9.88062 -9.87808 -9.87807 -9.87724 -0.96104 -0.77801 -0.74438 -0.72109 -0.65955 -0.65715 -0.61500 -0.61241 -0.61057 -0.60976 -0.56085 -0.54185 -0.51235 -0.46765 -0.45591 -0.44192 -0.41413 -0.40341 -0.39789 -0.38860 -0.38386 -0.37490 -0.36934 -0.35204 -0.33880 -0.33554 -0.33370 -0.33184 -0.33063 -0.32546 -0.31683 -0.31299 -0.31014 -0.29595 -0.29252 -0.28700 -0.27862 -0.27047 -0.26665 -0.26352 -0.21019 -0.18548 -0.02579 -0.01963 0.03693 0.06901 0.08640 0.09974 0.10486 0.11296 0.11412 0.11709 0.11853 0.12540 0.13194 0.13211 0.14994 0.15321 0.16144 0.16355 0.16477 0.16781 0.17099 0.17408 0.17853 0.18211 0.18461 0.20039 0.20725 0.20995 0.21168 0.21804 0.21937 0.23483 0.23971 0.24701 0.25729 0.26460 0.27203 0.27501 0.28085 0.29209 0.29525 0.29805 0.29910 0.31208 0.32845 0.33308 0.33552 0.34944 0.35519 0.36264 0.36877 0.37720 0.38568 0.38961 0.39509 0.39521 0.40201 0.41831 0.41856 0.43458 0.44164 0.44554 0.44965 0.45776 0.45795 0.47747 0.49881 0.49924 0.52671 0.55150 0.57151 0.57369 0.59333 0.60841 0.64207 0.64478 0.65461 0.66817 0.67918 0.69313 0.71595 0.72852 0.77212 0.77732 0.86365 0.86668 0.90019 0.90402 0.93674 0.95588 0.97062 0.97358 0.99013 0.99425 1.02987 1.04824 1.06140 1.07140 1.08968 1.08980 1.10013 1.11437 1.13426 1.14576 1.15512 1.15790 1.16033 1.17080 1.17436 1.17902 1.18552 1.22673 1.24185 1.25762 1.28222 1.28488 1.31405 1.34314 1.44307 1.47575 1.52512 1.73698 22.34683 22.54378 22.57113 22.60640 22.63033 22.63361 22.63920 22.65037 22.65399 22.71166 22.71450 22.72756 22.76398 22.82500 41.52781 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.446300 0.109454 0.115361 0.571448 0.547972 -0.639973 -0.699957 -0.699952 -0.749227 -0.701260 -0.701276 -0.746311 -0.652372 -0.587835 0.307452 0.222752 0.206145 0.217641 0.222322 0.217642 0.206146 0.222322 0.219444 0.214701 0.214689 0.206420 0.215266 0.223509 0.215237 0.206422 0.223514 0.215486 0.218393 0.218408 0.242300 0.273526 0.350491 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 C C C C C C C C C C C C C C -0.095808 0.109454 0.115361 0.571448 0.547972 -0.417221 -0.053849 -0.053842 -0.100394 -0.056064 -0.056103 -0.094023 -0.410071 -0.314310 0.307452 0.00000 6.07663334e-01 -2.84631906e-01 7.60044657e-05 1.87231847e+02 1.96232162e+00 1.67250379e+02 8.15000945e-03 1.70487747e-03 1.11186301e+02 -12.6545 -11.2784 -7.5627 -0.0005 0.0002 0.0007 28.2870 37.0235 88.2763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4875 36.9331 88.2048 130.0632 147.2470 197.4836 199.2853 213.8332 222.7204 248.0980 251.5256 264.4355 289.8380 298.2853 302.4559 303.3301 307.9952 332.7201 351.8854 366.7750 379.6971 397.2399 403.3946 428.3606 514.3572 526.5391 541.5891 547.1608 606.8635 638.9059 711.6575 756.5360 805.1995 849.7024 887.8277 891.5212 894.3936 919.3550 920.4725 931.7926 933.0511 939.3401 944.8173 946.7486 987.9633 1021.1715 1022.3350 1027.4213 1027.7687 1124.4927 1129.3907 1156.2987 1204.9340 1205.5326 1213.1035 1215.6462 1221.7561 1250.5846 1296.1877 1314.5067 1374.8016 1375.5036 1376.7205 1376.9758 1382.4825 1403.9732 1404.7099 1423.6964 1458.7056 1459.6276 1462.2873 1465.2479 1465.8657 1470.1125 1476.7744 1481.4959 1485.6829 1486.5942 1486.8921 1498.1119 1498.6938 1599.2841 1620.2111 2971.7921 2973.3005 2973.6306 2973.7573 2978.2715 2978.9701 3066.8119 3067.2587 3068.3005 3068.6373 3068.7272 3072.5228 3076.2286 3076.9771 3080.2683 3080.5510 3082.9214 3084.0119 3125.6626 3131.4712 3180.6379 3577.9648 2.7076 3.0996 3.4016 3.3698 2.6840 1.0889 1.0418 2.9862 4.2730 1.1129 1.3131 2.0960 2.7029 2.6603 1.0918 2.4205 1.0588 2.4039 1.1221 2.5823 2.3521 2.6617 3.1761 2.8367 2.9623 4.4961 3.3599 3.2379 4.1343 4.2965 1.8645 4.5399 3.0952 1.5468 1.7776 1.4223 2.5850 1.7259 1.6915 1.6530 1.6422 4.1295 1.1973 1.2025 6.1839 1.4287 1.3889 1.3839 1.3878 1.6084 1.6169 1.3797 2.9686 2.9490 2.7666 2.6572 1.9167 2.6920 1.3159 4.7141 1.3055 1.1853 1.1851 1.3436 3.6320 1.2017 1.2244 3.0592 1.0505 1.0503 1.0481 1.0480 1.0758 1.0816 1.2984 1.0668 1.0509 1.0511 1.5040 1.1619 1.0889 5.9622 6.2470 1.0350 1.0347 1.0349 1.0348 1.0359 1.0358 1.1000 1.0999 1.0996 1.0997 1.1001 1.1005 1.0985 1.0983 1.0994 1.0995 1.0990 1.0988 1.0887 1.0901 1.0910 1.0659 0.0012 0.0025 0.0156 0.0336 0.0343 0.0250 0.0244 0.0804 0.1249 0.0404 0.0489 0.0864 0.1338 0.1395 0.0588 0.1312 0.0592 0.1568 0.0819 0.2047 0.1998 0.2475 0.3045 0.3067 0.4618 0.7344 0.5807 0.5711 0.8971 1.0333 0.5564 1.5309 1.1823 0.6580 0.8256 0.6660 1.2184 0.8595 0.8444 0.8456 0.8423 2.1468 0.6297 0.6351 3.5562 0.8778 0.8553 0.8607 0.8637 1.1983 1.2152 1.0869 2.5394 2.5251 2.3987 2.3136 1.6856 2.4806 1.3026 4.7992 1.4538 1.3213 1.3234 1.5010 4.0899 1.3957 1.4234 3.6533 1.3169 1.3185 1.3205 1.3257 1.3619 1.3773 1.6684 1.3795 1.3666 1.3686 1.9591 1.5364 1.4409 8.9848 9.6619 5.3856 5.3896 5.3915 5.3918 5.4138 5.4159 6.0956 6.0967 6.0992 6.1012 6.1036 6.1211 6.1248 6.1268 6.1458 6.1478 6.1541 6.1577 6.2666 6.2980 6.5029 8.0394 0.0027 0.0114 1.0422 0.1405 0.7889 0.1508 0.0024 2.2013 0.8045 0.0336 0.9322 0.2605 0.2707 1.1201 1.0228 0.4682 0.3298 0.7092 131.5808 0.0971 0.0792 0.3059 6.6907 0.4414 2.2733 0.7376 5.8949 1.7807 0.2878 0.9173 22.5950 0.4260 0.4900 15.9684 24.1360 1.1355 20.8740 0.0810 7.0141 5.6294 7.6286 72.5994 0.0047 1.0568 0.6410 7.5834 3.1039 0.0003 0.1790 2.1187 63.6067 122.8888 0.0347 11.9622 9.2047 1.9657 1.3230 80.8161 26.2701 30.6297 9.4865 3.5602 34.3355 18.2494 11.4339 15.9352 5.1839 42.7055 0.0000 0.0333 0.0003 0.3860 0.2615 6.0237 0.1822 15.3941 3.3323 18.3197 5.7969 39.9320 16.6718 123.0386 63.6330 29.1790 15.4087 51.1277 31.2119 42.6064 22.8940 0.0126 4.0647 9.0030 4.0868 33.0189 14.4990 154.0023 88.2620 32.8668 23.4677 46.0610 51.9344 29.1321 5.6370 2.9822 27.6944 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.14 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