Gaussian 09 GINC-KIMIK2069 CBGUSER 000149345 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:20,19,18,17,13,14,12,11,15,10,9,6,8,5,16,7,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;;s9;s5s9;s6s10;s6;s8s13;s8;s1s4s15;s9;s10;s17;s18s19;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6905.inp" -scrdir="/scratch/" chk=000149345.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 000149345 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 17 17 18 18 19 19 20 7 16 4 4 16 6 7 11 12 13 8 14 15 10 11 17 12 18 21 22 14 23 24 16 25 19 26 20 27 20 28 29 1.3655 1.3577 1.2666 1.2667 1.3958 1.4121 1.4099 1.4071 1.4038 1.4056 1.3914 1.4049 1.42 1.4158 1.4025 1.4044 1.408 1.4045 1.0886 1.0902 1.4034 1.0889 1.0862 1.3749 1.0813 1.395 1.088 1.3951 1.0882 1.3913 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 3 6 6 7 5 5 12 1 1 5 7 7 14 10 10 11 9 9 12 5 5 9 6 6 10 6 6 14 8 8 13 8 8 16 1 1 4 9 9 19 10 10 20 17 17 20 18 18 19 1 4 4 4 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 16 3 16 16 7 11 11 12 13 13 5 8 8 14 15 15 11 17 17 12 18 18 9 21 21 10 22 22 14 23 23 13 24 24 16 25 25 4 15 15 19 26 26 20 27 27 20 28 28 19 29 29 107.0534 120.1187 119.9373 119.9441 116.9906 121.1705 121.8389 118.1003 119.9298 121.9699 126.3943 109.919 123.6867 118.6432 105.9459 135.4109 119.434 119.3252 121.2408 119.6617 119.1258 121.2126 120.1398 120.0015 119.8587 121.4937 119.2481 119.2583 121.6878 120.1098 118.2025 119.0619 120.9434 119.9947 106.3683 127.1959 126.4358 115.4478 110.7133 133.8388 120.7143 120.5507 118.735 120.7913 120.5172 118.6914 120.0051 119.9618 120.0331 120.0382 119.9511 120.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 7 7 2 2 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 12 12 1 1 5 5 7 7 15 15 7 7 14 14 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 6 6 23 23 8 8 25 25 9 9 26 26 10 10 27 27 17 17 28 28 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 7 7 16 16 16 16 16 16 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 5 8 4 15 1 15 1 15 12 13 12 13 1 8 1 8 9 21 9 21 10 22 10 22 14 23 14 23 14 15 14 15 13 24 13 24 16 25 16 25 12 18 12 18 5 21 5 21 19 26 19 26 6 22 6 22 20 27 20 27 8 24 8 24 1 4 1 4 20 28 20 28 19 29 19 29 18 29 18 29 -179.9643 0.016 179.991 -0.0077 -179.9934 0.0049 -0.0143 179.984 179.9996 -0.0106 -0.0136 179.9762 -179.991 0.0312 0.0223 -179.9555 -0.019 -179.986 179.9671 0.0002 0.0327 -179.9985 -179.9569 0.0119 -0.0184 -179.9898 179.971 -0.0004 179.9971 -0.0179 -0.0219 179.9631 -0.0082 179.9973 -179.9878 0.0178 0.0127 -179.9873 179.994 -0.006 -0.0141 -179.9814 179.9626 -0.0048 0.0328 179.9998 -179.9434 0.0236 0.0042 -179.9889 179.9804 -0.0127 -0.0192 -179.988 179.9474 -0.0214 0.0007 -179.9988 -179.9661 0.0344 0.0281 -179.9774 -179.9999 -0.0054 -0.0033 179.9983 179.9967 -0.0017 0.0006 -179.9981 179.9938 -0.0049 0.0041 179.9994 -179.9964 -0.0011 -0.0048 180.0 179.9939 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8332 LenP2D= 27747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.73D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01748 0.01956 0.01962 0.01973 0.01975 0.01984 0.01993 0.01998 0.02013 0.02020 0.02025 0.02027 0.02028 0.02035 0.02040 0.02081 0.02088 0.02092 0.02094 0.02118 0.02126 0.02167 0.02171 0.02185 0.02296 0.09950 0.13466 0.15741 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16014 0.21852 0.22000 0.22148 0.22607 0.22887 0.23807 0.23976 0.24185 0.24526 0.24640 0.25000 0.25069 0.25127 0.29670 0.33032 0.34366 0.34825 0.34955 0.34999 0.35033 0.35212 0.35264 0.35270 0.35830 0.36301 0.37995 0.40067 0.40931 0.41433 0.41705 0.42638 0.43399 0.43983 0.44305 0.44504 0.44651 0.44839 0.45339 0.45803 0.45870 0.47026 0.47975 0.49534 0.51812 0.73505 0.76543 RFO step: Lambda=-2.77463647D-07. 1 2 0.00014142 0.00000002 0.00000095 0.00000095 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 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 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 2.65511 2.66182 2.45815 2.44416 2.70952 2.76571 2.69431 2.66654 2.66709 2.74708 2.67646 2.72341 2.72144 2.75792 2.68135 2.72013 2.68616 2.71862 2.07046 2.07312 2.62045 2.07091 2.06717 2.62490 2.05388 2.63134 2.07136 2.63250 2.07188 2.71612 2.06955 2.06980 1.82905 2.18399 2.02399 2.07520 2.00187 2.10620 2.17511 2.06202 2.09765 2.12352 2.17248 1.92830 2.18240 2.07828 1.86043 2.34448 2.08107 2.07522 2.12689 2.08322 2.07240 2.12757 2.10700 2.08383 2.09236 2.12685 2.07930 2.07703 2.13852 2.05228 2.09238 2.06765 2.09987 2.11567 1.85119 2.24517 2.18682 2.05200 1.95581 2.27538 2.10761 2.07238 2.10319 2.10841 2.07377 2.10100 2.10061 2.09821 2.08436 2.10212 2.09754 2.08353 3.14157 -0.00003 -3.14159 0.00001 -3.14150 0.00009 -0.00009 3.14149 -3.14159 0.00001 0.00000 -3.14159 3.14157 -0.00001 -0.00002 3.14158 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14157 0.00003 0.00001 -3.14157 -0.00001 -3.14159 3.14157 -0.00001 -0.00002 3.14158 3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14158 3.14159 -0.00001 0.00000 3.14158 -3.14159 -0.00001 0.00001 -3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00020 -0.00007 0.00001 -0.00017 -0.00005 -0.00005 -0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00001 -0.00001 -0.00007 0.00005 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00003 0.00002 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00007 0.00005 -0.00007 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00006 -0.00006 -0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00005 -0.00011 0.00009 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00012 0.00012 0.00012 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00009 0.00006 -0.00016 -0.00004 -0.00009 0.00001 0.00004 0.00006 -0.00005 0.00006 0.00004 -0.00006 -0.00011 0.00011 0.00005 0.00008 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00004 0.00005 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00005 0.00005 -0.00032 0.00028 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-0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00057 -0.00012 0.00001 -0.00031 -0.00014 -0.00017 -0.00007 0.00007 0.00010 -0.00010 -0.00012 0.00002 -0.00005 -0.00025 0.00010 0.00003 0.00009 -0.00001 -0.00004 -0.00003 0.00006 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00002 0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00031 0.00011 -0.00028 0.00017 -0.00005 0.00009 -0.00004 0.00002 0.00004 -0.00006 -0.00006 -0.00004 0.00010 -0.00004 0.00020 -0.00016 0.00010 0.00007 -0.00017 0.00003 0.00009 -0.00012 -0.00015 0.00005 0.00009 -0.00009 -0.00002 0.00010 0.00001 0.00036 -0.00037 -0.00006 0.00015 -0.00009 -0.00023 -0.00005 0.00028 -0.00049 0.00038 0.00011 -0.00010 0.00022 -0.00012 -0.00010 0.00023 -0.00013 0.00002 0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00001 -0.00001 -0.00012 -0.00012 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00006 -0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00002 0.00005 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 2.65568 2.66170 2.45816 2.44384 2.70938 2.76554 2.69423 2.66661 2.66719 2.74697 2.67633 2.72343 2.72139 2.75767 2.68145 2.72016 2.68625 2.71860 2.07042 2.07309 2.62051 2.07089 2.06718 2.62491 2.05392 2.63138 2.07134 2.63254 2.07186 2.71612 2.06958 2.06983 1.82874 2.18410 2.02372 2.07537 2.00182 2.10629 2.17507 2.06203 2.09770 2.12346 2.17242 1.92826 2.18250 2.07823 1.86063 2.34432 2.08117 2.07529 2.12673 2.08326 2.07248 2.12745 2.10685 2.08388 2.09245 2.12677 2.07928 2.07713 2.13853 2.05264 2.09202 2.06759 2.10002 2.11558 1.85096 2.24512 2.18710 2.05151 1.95619 2.27549 2.10751 2.07261 2.10307 2.10832 2.07400 2.10087 2.10063 2.09824 2.08432 2.10215 2.09755 2.08349 3.14159 0.00002 3.14159 0.00000 3.14157 -0.00003 0.00002 -3.14158 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00001 3.14158 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 3.14158 -0.00003 0.00000 3.14159 0.00000 3.14158 -3.14158 0.00001 0.00003 -3.14158 -3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00002 3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000031 0.000719 0.000141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.554183e-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 1 1 2 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 17 17 18 18 19 19 20 7 16 4 4 16 6 7 11 12 13 8 14 15 10 11 17 12 18 21 22 14 23 24 16 25 19 26 20 27 20 28 29 1.405 1.4086 1.3008 1.2934 1.4338 1.4636 1.4258 1.4111 1.4114 1.4537 1.4163 1.4412 1.4401 1.4594 1.4189 1.4394 1.4215 1.4386 1.0956 1.097 1.3867 1.0959 1.0939 1.389 1.0869 1.3924 1.0961 1.3931 1.0964 1.4373 1.0952 1.0953 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 7 2 2 3 6 6 7 5 5 12 1 1 5 7 7 14 10 10 11 9 9 12 5 5 9 6 6 10 6 6 14 8 8 13 8 8 16 1 1 4 9 9 19 10 10 20 17 17 20 18 18 19 1 4 4 4 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 16 3 16 16 7 11 11 12 13 13 5 8 8 14 15 15 11 17 17 12 18 18 9 21 21 10 22 22 14 23 23 13 24 24 16 25 25 4 15 15 19 26 26 20 27 27 20 28 28 19 29 29 104.7966 125.1337 115.9664 118.9 114.6986 120.6766 124.6249 118.1449 120.1866 121.6685 124.474 110.4835 125.0425 119.0765 106.5945 134.329 119.2367 118.9014 121.8619 119.3599 118.7395 121.9006 120.7221 119.3945 119.8834 121.8598 119.1352 119.005 122.528 117.5872 119.8848 118.4678 120.3134 121.2188 106.0656 128.6386 125.2958 117.5708 112.0598 130.3694 120.757 118.7389 120.5041 120.8032 118.8183 120.3785 120.3562 120.2186 119.4252 120.4427 120.18 119.3773 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 7 7 2 2 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 12 12 1 1 5 5 7 7 15 15 7 7 14 14 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 6 6 23 23 8 8 25 25 9 9 26 26 10 10 27 27 17 17 28 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 7 7 16 16 16 16 16 16 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 5 8 4 15 1 15 1 15 12 13 12 13 1 8 1 8 9 21 9 21 10 22 10 22 14 23 14 23 14 15 14 15 13 24 13 24 16 25 16 25 12 18 12 18 5 21 5 21 19 26 19 26 6 22 6 22 20 27 20 27 8 24 8 24 1 4 1 4 20 28 20 28 19 29 19 29 18 29 18 179.9989 -0.0015 180.0002 0.0006 180.0055 0.005 -0.0053 -180.0057 -179.9999 0.0003 0.0001 -179.9997 -180.0012 -0.0007 -0.0012 179.9993 0.0006 180.0002 180.0006 0.0002 -0.0005 179.9995 179.9992 -0.0007 0.0 -180.0001 -179.9997 0.0002 180.0011 0.0019 0.0007 180.0014 -0.0003 180.0003 -180.0013 -0.0006 -0.0014 -180.0006 -180.0005 0.0003 0.0003 -179.9999 -179.9995 0.0003 -0.0008 179.9996 -180.0009 -0.0005 -0.0002 180.0002 -180.0001 0.0003 0.0003 -179.9997 -179.9995 0.0005 -0.0001 179.9994 179.9996 -0.0008 0.0 -180.0007 180.0001 -0.0006 0.0005 180.001 179.9998 0.0002 0.0001 180.0002 -180.0004 -0.0003 0.0 -180.0001 -179.9996 0.0003 0.0001 -179.9999 -180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,13,14,12,11,15,10,9,6,8,5,16,7,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;;s9;s5s9;s6s10;s6;s8s13;s8;s1s4s15;s9;s10;s17;s18s19;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.495391 0.000000 2.614558 2.195217 0.000000 2.328085 1.266638 1.266667 0.000000 2.477293 5.858385 5.041979 4.774971 0.000000 3.707155 6.851477 6.319738 5.888136 1.412139 0.000000 1.365488 4.495644 3.962899 3.484659 1.409903 2.406065 0.000000 2.257206 4.307836 4.476247 3.623654 2.469777 2.824305 1.391358 0.000000 4.364655 7.854668 6.522801 6.646495 2.434933 2.842240 3.736708 4.904689 0.000000 5.164217 8.628686 7.558354 7.492301 2.804876 2.453243 4.214189 5.095852 1.415829 0.000000 2.963952 6.452199 5.169272 5.245643 1.407100 2.455805 2.461884 3.753181 1.402540 2.433798 0.000000 4.885997 8.177872 7.455531 7.154428 2.415015 1.403814 3.685790 4.227995 2.441353 1.408025 2.801866 0.000000 4.108758 6.725945 6.653416 5.967324 2.439333 1.405555 2.753566 2.420462 4.247606 3.747187 3.733868 2.456771 0.000000 3.568648 5.593577 5.880770 5.007184 2.847447 2.453006 2.404937 1.404924 5.112485 4.906218 4.254487 3.743984 1.403352 0.000000 2.248165 2.982082 3.639737 2.548926 3.607701 4.208909 2.244520 1.420003 5.981069 6.368021 4.687800 5.606623 3.813256 2.613758 0.000000 1.357685 2.305881 2.305984 1.395760 3.560899 4.560312 2.189801 2.237693 5.667855 6.348600 4.278420 5.873504 4.572818 3.633204 1.374934 0.000000 5.274190 8.676473 7.078639 7.424690 3.727731 4.246504 4.907488 6.171236 1.404410 2.434059 2.445943 3.719556 5.651952 6.488627 7.130712 6.626309 0.000000 6.544379 10.021239 8.878658 8.870723 4.209269 3.739459 5.618640 6.470359 2.431612 1.404451 3.710940 2.450420 4.907189 6.168626 7.763818 7.747977 2.787249 0.000000 6.627601 10.056759 8.472834 8.809384 4.867826 5.090143 6.149286 7.337602 2.433000 2.810537 3.720557 4.218541 6.467797 7.476959 8.391698 7.971112 1.394951 2.413579 0.000000 7.170502 10.662378 9.280303 9.453285 5.059794 4.887361 6.445772 7.464939 2.808021 2.434120 4.210529 3.726347 6.156673 7.340334 8.667454 8.460735 2.413023 1.395128 1.391295 0.000000 2.666634 5.996408 4.436137 4.741058 2.167249 3.438313 2.707249 4.096836 2.161619 3.422196 1.088642 3.890482 4.604917 4.884380 4.738447 4.022139 2.685203 4.589908 4.075104 4.849913 0.000000 5.833702 9.002225 8.433222 8.044473 3.405146 2.157520 4.560439 4.863746 3.425854 2.161411 3.892083 1.090240 2.691522 4.090745 6.279892 6.716393 4.592640 2.680369 4.849310 4.070840 4.980710 0.000000 5.195736 7.694112 7.726891 6.999884 3.427383 2.167224 3.842350 3.398228 4.896444 4.109919 4.618732 2.706562 1.088897 2.144626 4.732839 5.604358 6.278403 5.048278 6.916046 6.393309 5.564742 2.482008 0.000000 4.430119 5.884976 6.523718 5.513976 3.933454 3.431170 3.398931 2.173202 6.169855 5.867038 5.340536 4.616341 2.161742 1.086151 2.975398 4.219916 7.555235 7.065999 8.506512 8.293808 5.956210 4.777682 2.461013 0.000000 3.288760 2.957633 4.216836 2.987045 4.619694 5.060842 3.296689 2.245493 7.023418 7.329142 5.753320 6.463914 4.429096 3.076782 1.081335 2.196764 8.198685 8.711174 9.444159 9.670306 5.819029 7.035675 5.209386 3.055243 0.000000 5.140209 8.371154 6.588142 7.104789 4.098452 4.899685 5.061163 6.412561 2.170154 3.426669 2.697632 4.607101 6.282270 6.942307 7.192194 6.491838 1.088026 3.875081 2.142202 3.390075 2.477283 5.554646 7.022119 8.026894 8.273392 0.000000 7.291459 10.717682 9.724412 9.615271 4.859300 4.099646 6.241600 6.918846 3.424870 2.170002 4.599161 2.699916 5.047534 6.403129 8.278717 8.418424 3.875259 1.088224 3.390370 2.142050 5.551350 2.469183 4.951183 7.191165 9.159772 4.962932 0.000000 7.403987 10.755071 9.037485 9.493412 5.834501 6.150360 7.056260 8.296916 3.415101 3.896654 4.596925 5.304655 7.536750 8.510924 9.283778 8.760224 2.153803 3.398262 1.086117 2.151273 4.767145 5.918744 8.001263 9.552528 10.350181 2.460495 4.283938 0.000000 8.256072 11.748328 10.354249 10.539054 6.118546 5.850126 7.512868 8.496917 3.894065 3.415791 5.296567 4.601599 7.057463 8.296477 9.724664 9.543224 3.397591 2.153789 2.150974 1.086044 5.919711 4.760624 7.185359 9.213449 10.715767 4.283681 2.459834 2.478095 0.000000 0.8172170 0.1875695 0.1525548 -9.99201 -9.94961 -9.94342 -9.94257 -9.93732 -9.93319 -9.93163 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13226 0.85933 0.95391 0.86678 1.01607 1.21722 1.23605 0.15299 0.31778 0.43037 1.13270 0.85887 0.98666 0.92868 0.90576 1.34329 1.06006 0.19333 0.43216 0.37134 1.13272 0.85884 0.98822 0.93039 1.35270 0.90590 1.04660 0.42570 0.19439 0.36734 1.15948 0.83058 0.89268 0.57975 0.99028 0.98698 1.00355 0.08717 0.10492 0.30716 1.17420 0.81368 0.75048 0.42553 0.91388 0.94574 0.81018 -0.08415 -0.20026 0.21401 1.17425 0.81374 0.75734 0.39121 0.94475 0.92641 0.78755 -0.17459 -0.33796 0.20324 1.17427 0.81359 0.76894 0.35065 0.93840 0.81023 0.84532 -0.01825 0.11320 0.19571 1.17422 0.81387 0.75544 0.38241 0.91284 0.94298 0.81866 -0.16901 -0.18552 0.23022 1.17426 0.81372 0.75787 0.39546 0.94148 0.93379 0.77817 -0.15945 -0.26262 0.20307 1.17427 0.81373 0.75850 0.39456 0.94257 0.93135 0.77585 -0.12116 -0.27024 0.19947 1.17431 0.81386 0.74849 0.60409 0.93502 0.94710 0.75139 0.15469 0.23901 0.22925 1.17432 0.81384 0.74767 0.60740 0.92989 0.94184 0.75941 0.20537 0.22874 0.24698 1.17434 0.81398 0.75140 0.55793 0.92797 0.94055 0.76133 0.16515 0.14051 0.24409 1.17433 0.81403 0.74692 0.56594 0.92974 0.93217 0.76853 0.14219 0.12259 0.24111 1.17428 0.81404 0.74863 0.55513 0.95752 0.90974 0.78552 0.14706 0.15160 0.21772 1.17421 0.81404 0.77849 0.20792 0.74036 0.91241 0.94170 -0.04982 0.01261 0.19507 1.17434 0.81397 0.75389 0.54542 0.93555 0.94096 0.75481 0.10809 0.16347 0.23887 1.17434 0.81397 0.75321 0.54352 0.92611 0.94739 0.75889 0.07924 0.18931 0.24301 1.17437 0.81409 0.75576 0.52013 0.93352 0.94270 0.75163 0.02398 0.09047 0.23885 1.17437 0.81409 0.75619 0.52021 0.95259 0.92421 0.74972 0.15727 -0.04370 0.23820 0.51535 0.20307 0.51815 0.22665 0.51806 0.23001 0.51750 0.22394 0.50825 0.18910 0.51911 0.22594 0.51963 0.23167 0.51953 0.23898 0.51972 0.23965 6.2168 4.4018 -0.0030 7.6174 -124.0191 -105.8809 -117.1868 -18.9326 -0.0074 -0.0004 -8.3235 9.8147 -1.4912 -18.9326 -0.0074 -0.0004 239.8168 37.2691 0.0232 45.5118 73.7897 -0.0269 -24.0835 -6.8060 -0.0380 0.0317 -7255.6631 -1593.2408 -122.4620 -420.9140 -0.5167 -134.5398 -0.0175 0.0345 0.0082 -1412.3921 -1206.4896 -332.9265 0.0304 0.0330 34.6455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,13,14,12,11,15,10,9,6,8,5,16,7,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;;s9;s5s9;s6s10;s6;s8s13;s8;s1s4s15;s9;s10;s17;s18s19;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591365 0.000000 2.713336 2.302474 0.000000 2.430941 1.300798 1.293393 0.000000 2.504933 5.931917 5.186036 4.889651 0.000000 3.770068 6.898566 6.483165 6.007024 1.463551 0.000000 1.405024 4.543835 4.085716 3.581034 1.425765 2.432817 0.000000 2.317926 4.273923 4.560198 3.675615 2.521451 2.855600 1.416321 0.000000 4.439431 8.030612 6.765388 6.843331 2.459704 2.882909 3.795511 4.980585 0.000000 5.256339 8.773114 7.804175 7.683727 2.853240 2.475960 4.275215 5.160847 1.459427 0.000000 3.022827 6.614134 5.385274 5.424734 1.411071 2.498073 2.512012 3.825189 1.418907 2.483153 0.000000 4.960715 8.252810 7.652162 7.298486 2.466298 1.411363 3.725119 4.266963 2.486904 1.421453 2.849378 0.000000 4.184066 6.703818 6.785036 6.048572 2.528782 1.453691 2.790510 2.430023 4.336365 3.811898 3.820406 2.501889 0.000000 3.665778 5.560539 6.001242 5.085538 2.936794 2.490773 2.463093 1.441166 5.200402 4.966481 4.347588 3.776767 1.386681 0.000000 2.320167 2.905192 3.681306 2.562279 3.673179 4.262832 2.290190 1.440123 6.085137 6.462621 4.785280 5.670167 3.836854 2.655461 0.000000 1.408574 2.319733 2.349720 1.433818 3.612709 4.620742 2.229134 2.260652 5.777311 6.457794 4.375243 5.950052 4.614991 3.689773 1.389039 0.000000 5.387914 8.932613 7.380685 7.680475 3.786800 4.321804 5.009447 6.290624 1.439430 2.496493 2.498306 3.792002 5.775429 6.616670 7.282077 6.785128 0.000000 6.669471 10.204882 9.165252 9.100061 4.291444 3.797655 5.713845 6.568291 2.493723 1.438630 3.786448 2.500295 5.002080 6.256646 7.891464 7.892034 2.846843 0.000000 6.734590 10.299819 8.773114 9.057401 4.921544 5.151693 6.239530 7.442000 2.461885 2.858020 3.765795 4.279276 6.576343 7.584941 8.528821 8.119563 1.392444 2.456717 0.000000 7.290426 10.879865 9.584819 9.698274 5.125889 4.938239 6.537550 7.561720 2.854946 2.462281 4.273655 3.768853 6.247758 7.428657 8.797852 8.609474 2.455125 1.393058 1.437309 0.000000 2.727982 6.208934 4.675717 4.946244 2.170069 3.487794 2.767607 4.181513 2.182398 3.480435 1.095643 3.944968 4.696758 4.991243 4.852095 4.136215 2.738233 4.672414 4.124144 4.923499 0.000000 5.910433 9.049984 8.620793 8.175691 3.464752 2.168672 4.599397 4.895469 3.478868 2.176305 3.946409 1.097047 2.723009 4.106163 6.333231 6.786111 4.669726 2.726244 4.917280 4.113169 5.042011 0.000000 5.279752 7.679372 7.867914 7.093518 3.503658 2.188528 3.885998 3.431911 4.952728 4.130278 4.683162 2.711925 1.095878 2.153641 4.780714 5.663650 6.364766 5.093080 6.983689 6.435037 5.638863 2.471104 0.000000 4.523433 5.798322 6.611306 5.558538 4.030656 3.486052 3.457276 2.205671 6.268973 5.940031 5.441487 4.666176 2.166088 1.093901 3.000843 4.261603 7.693082 7.166335 8.625661 8.393053 6.068527 4.811596 2.499731 0.000000 3.359995 2.797290 4.213614 2.952877 4.699318 5.129183 3.351796 2.282519 7.136106 7.432507 5.858741 6.538975 4.464057 3.131114 1.086865 2.203475 8.356945 8.847122 9.588451 9.807573 5.937696 7.100516 5.275272 3.094063 0.000000 5.232071 8.642593 6.884350 7.355414 4.131906 4.961745 5.146058 6.518159 2.188764 3.485771 2.726408 4.670923 6.392213 7.060741 7.331589 6.638512 1.096117 3.942957 2.165606 3.453910 2.507563 5.625794 7.100443 8.153619 8.418412 0.000000 7.400466 10.856210 9.985484 9.814445 4.931272 4.136923 6.315902 6.989537 3.484474 2.189145 4.667276 2.729412 5.113162 6.457300 8.377022 8.536857 3.943235 1.096392 3.454566 2.165056 5.628510 2.495007 4.966020 7.258091 9.266054 5.039350 0.000000 7.528718 11.040936 9.368528 9.771202 5.900412 6.224120 7.164237 8.419032 3.456579 3.953037 4.656603 5.374371 7.657157 8.634422 9.441827 8.931880 2.161779 3.439803 1.095159 2.193601 4.832747 5.993276 8.078560 9.686032 10.514518 2.500028 4.348364 0.000000 8.385469 11.974510 10.668968 10.793423 6.197489 5.914338 7.615066 8.603944 3.950105 3.456564 5.368889 4.658958 7.160438 8.393987 9.864369 9.701240 3.438265 2.162029 2.193187 1.095291 6.000173 4.819593 7.238713 9.322417 10.862549 4.348197 2.498138 2.512652 0.000000 0.8124537 0.1790067 0.1466873 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= 214 214 214 214 214 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8273 LenP2D= 27462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.87D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 213 213 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.881115408856 -893.517567943933 0.363547464923 -892.354532085885 1.163035858048 -894.129341831710 -1.774809745824 -894.200543706737 -0.071201875027 -894.123748726817 0.076794979920 -894.263550390826 -0.139801664009 -894.289523784834 -0.025973394008 -894.290284158529 -0.000760373695 -894.290847365171 -0.000563206643 -894.290880225971 -0.000032860800 -894.290889445883 -0.000009219912 -894.290833778944 0.000055666939 -894.290833111286 0.000000667657 -894.290833818502 -0.000000707215 -894.290833627704 0.000000190798 -894.290834213849 -0.000000586146 -894.290834242590 -0.000000028740 -894.290834243044 -0.000000000454 -894.290834243162 -0.000000000118 -894.290834243139 0.000000000023 -894.290834243 21 8.915547540243e+02 -4.845909094970e+03 1.679689373304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44587629e+00 1.73181559e+00 -1.18154269e-03 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026741658 -0.036545636 0.000023817 -0.036455668 0.030722966 -0.000030798 0.025372376 -0.035192560 0.000052959 -0.011581207 -0.013221728 -0.000037519 -0.007409398 -0.041624019 0.000035721 0.026064106 0.005966928 0.000029541 0.012101114 0.006530883 0.000015795 -0.008223014 -0.001108732 -0.000026378 -0.016431410 -0.012243075 0.000002322 -0.000387174 0.023311411 -0.000012959 -0.007745761 0.001280951 -0.000015151 -0.000124512 0.006674675 -0.000013275 -0.035764219 0.025920019 -0.000050008 0.023346907 0.024688084 0.000016451 -0.021932031 0.014649549 -0.000008634 -0.006869042 0.014668773 0.000000598 0.017849765 -0.020994259 -0.000004342 0.026749063 -0.002341975 0.000007521 -0.016787451 -0.025631367 0.000004521 0.011387241 0.028165263 0.000004799 -0.002891873 -0.003341597 0.000005888 0.001924593 0.003706613 0.000002277 0.003724293 0.002830385 0.000006620 -0.003014362 0.004578981 -0.000003017 -0.004337406 0.000886868 -0.000000156 -0.004747916 -0.003484474 0.000004983 0.000395505 0.005864498 -0.000001518 0.002795684 -0.005509307 -0.000005564 0.006250142 0.000791884 -0.000004496 0.041624019 0.014386308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.311699982797 -894.312051628662 -0.000351645865 -894.312047092923 0.000004535739 -894.312052381573 -0.000005288650 -894.312044345860 0.000008035712 -894.312056535028 -0.000012189167 -894.312049147162 0.000007387865 -894.312049435570 -0.000000288408 -894.312049266168 0.000000169402 -894.312049432608 -0.000000166441 -894.312049446803 -0.000000014194 -894.312049447490 -0.000000000687 -894.312049447606 -0.000000000116 -894.312049447642 -0.000000000036 -894.312049448 14 8.901579489736e+02 -4.796253512949e+03 1.655810239225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.866488 -18.796781 -18.794611 -14.213905 -10.026505 -9.997225 -9.953929 -9.951540 -9.950237 -9.946272 -9.940211 -9.939860 -9.938035 -9.933751 -9.931779 -9.930510 -9.927111 -9.926170 -9.926005 -9.925366 -1.108350 -1.057499 -0.949183 -0.828561 -0.802247 -0.783114 -0.758991 -0.736778 -0.720686 -0.701226 -0.678342 -0.646335 -0.606333 -0.585618 -0.577594 -0.558508 -0.542178 -0.511954 -0.496900 -0.482655 -0.479591 -0.477748 -0.461845 -0.435573 -0.432773 -0.427220 -0.424628 -0.420279 -0.411065 -0.393616 -0.388525 -0.375753 -0.374990 -0.374616 -0.354277 -0.339516 -0.339004 -0.320100 -0.311383 -0.310065 -0.287417 -0.272103 -0.261153 -0.254379 -0.250226 -0.235314 -0.234075 -0.201074 -0.140493 -0.109751 -0.067477 -0.049977 -0.024573 -0.020500 0.013879 0.035523 0.072451 0.079719 0.079941 0.086401 0.091358 0.101393 0.110584 0.116127 0.117762 0.119727 0.123287 0.127994 0.147663 0.154029 0.167220 0.180540 0.191144 0.201538 0.204567 0.211164 0.220208 0.225659 0.231283 0.235683 0.239741 0.251920 0.252186 0.270870 0.272811 0.281517 0.282531 0.296398 0.297525 0.309928 0.320145 0.321397 0.322690 0.331625 0.331658 0.336969 0.344773 0.347370 0.352098 0.357719 0.362160 0.374486 0.375112 0.377034 0.383674 0.391765 0.394648 0.401339 0.406506 0.407296 0.412878 0.429528 0.440442 0.449031 0.459709 0.462826 0.473669 0.487832 0.500720 0.510108 0.530601 0.533536 0.536697 0.541917 0.545877 0.555442 0.572441 0.589990 0.599352 0.611428 0.623703 0.650215 0.650329 0.657892 0.666372 0.680064 0.692788 0.730724 0.730907 0.735845 0.756866 0.774432 0.780518 0.797715 0.819085 0.822387 0.846878 0.878227 0.893500 0.911865 0.921282 0.948677 0.961441 0.973380 0.974351 0.980289 1.003065 1.017897 1.030677 1.039840 1.098530 1.118205 1.132395 1.146422 1.166047 1.183821 1.229258 1.233074 1.279621 1.291859 1.358032 1.373589 1.379694 1.399957 1.445140 1.568683 1.738607 1.746046 22.220967 22.409930 22.419856 22.489060 22.536695 22.550660 22.554536 22.604870 22.646159 22.671215 22.692727 22.720617 22.735174 22.759992 22.761437 22.785522 31.342367 41.453749 41.493914 41.552794 29.115351 29.116995 29.117250 22.046799 15.954656 15.951788 15.953718 15.952685 15.952196 15.953659 15.953710 15.953142 15.954882 15.954541 15.952963 15.952850 15.955543 15.955117 15.954712 15.954673 2.453997 2.516589 2.805091 1.522104 1.576683 1.865489 1.770178 1.643396 1.680791 1.722293 1.696710 1.861694 1.590408 1.665855 1.755762 1.412735 1.586891 1.949090 1.541663 1.375532 1.987045 1.605789 1.511974 1.530783 2.224290 1.428970 1.563929 1.479990 1.371148 1.288098 1.507284 1.484702 1.756294 1.037774 1.738644 1.169618 1.549399 1.619267 1.441766 1.195443 1.192424 1.330727 2.394578 2.419946 1.283951 2.571821 1.410621 1.332516 2.355862 1.476487 1.679778 1.578034 1.838555 1.570693 1.676849 2.762752 2.490541 1.825414 2.157044 1.272150 1.267610 1.191885 1.282015 1.412402 1.671607 1.462408 1.358517 1.859597 1.398712 2.396976 1.458065 1.578272 1.637350 1.270830 1.292426 2.221109 1.203225 1.341514 1.255250 1.836367 1.744871 1.305935 1.282896 1.472601 1.316105 1.354206 2.164520 1.403016 2.044491 1.812645 2.127737 1.404532 1.989059 1.749321 1.394692 2.374051 1.712934 1.871472 1.483382 2.022801 1.618319 1.474838 2.103060 1.663813 1.475196 2.175314 2.196177 2.329005 2.229869 1.523595 2.334518 2.070639 1.919966 1.528281 1.587275 2.465768 2.371860 1.534646 2.310559 2.225441 2.169229 1.756686 2.339802 1.590573 2.503257 2.238713 2.490720 1.791693 2.755236 2.746015 2.644336 2.618789 2.296127 3.274697 2.515976 3.026251 2.531634 2.284681 2.373830 2.317023 2.267354 2.605063 2.304571 2.405389 2.231168 2.251736 2.478112 2.595078 2.583207 2.836640 2.823084 2.727815 2.837665 2.882419 2.911937 2.902577 2.700731 2.991377 2.941448 2.968123 2.880916 3.048618 2.600573 2.952386 2.771854 2.712310 3.027766 3.105326 2.762917 2.959327 3.555825 2.958125 3.076114 2.883068 2.873805 4.913172 5.370590 5.423831 57.411758 57.407660 57.403732 57.410156 57.404695 57.398332 57.411454 57.410404 57.404084 57.404465 57.396275 57.402150 57.391813 57.395235 57.390645 57.379405 80.066632 105.851735 105.842111 105.838970 8.901579489736D+02 PT1706.800S 2017-07-30T18:09:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H -0.182754 -0.212839 -0.202796 0.057454 0.236698 0.514075 0.007937 0.323899 0.424237 0.401109 -0.597209 -0.655452 -0.477254 -0.437547 -0.461237 0.273008 -0.429364 -0.428987 -0.245502 -0.243161 0.281581 0.255204 0.251933 0.258558 0.302644 0.254953 0.248699 0.241486 0.240628 0.00000 -9.99723 -9.95393 -9.95154 -9.95024 -9.94627 -9.94021 -9.93986 -9.93803 -9.93375 -9.93178 -9.93051 -9.92711 -9.92617 -9.92600 -9.92537 -1.10835 -1.05750 -0.94918 -0.82856 -0.80225 -0.78311 -0.75899 -0.73678 -0.72069 -0.70123 -0.67834 -0.64633 -0.60633 -0.58562 -0.57759 -0.55851 -0.54218 -0.51195 -0.49690 -0.48265 -0.47959 -0.47775 -0.46184 -0.43557 -0.43277 -0.42722 -0.42463 -0.42028 -0.41106 -0.39362 -0.38853 -0.37575 -0.37499 -0.37462 -0.35428 -0.33952 -0.33900 -0.32010 -0.31138 -0.31007 -0.28742 -0.27210 -0.26115 -0.25438 -0.25023 -0.23531 -0.23407 -0.20107 -0.14049 -0.10975 -0.06748 -0.04998 -0.02457 -0.02050 0.01388 0.03552 0.07245 0.07972 0.07994 0.08640 0.09136 0.10139 0.11058 0.11613 0.11776 0.11973 0.12329 0.12799 0.14766 0.15403 0.16722 0.18054 0.19114 0.20154 0.20457 0.21116 0.22021 0.22566 0.23128 0.23568 0.23974 0.25192 0.25219 0.27087 0.27281 0.28152 0.28253 0.29640 0.29752 0.30993 0.32015 0.32140 0.32269 0.33163 0.33166 0.33697 0.34477 0.34737 0.35210 0.35772 0.36216 0.37449 0.37511 0.37703 0.38367 0.39176 0.39465 0.40134 0.40651 0.40730 0.41288 0.42953 0.44044 0.44903 0.45971 0.46283 0.47367 0.48783 0.50072 0.51011 0.53060 0.53354 0.53670 0.54192 0.54588 0.55544 0.57244 0.58999 0.59935 0.61143 0.62370 0.65021 0.65033 0.65789 0.66637 0.68006 0.69279 0.73072 0.73091 0.73584 0.75687 0.77443 0.78052 0.79771 0.81908 0.82239 0.84688 0.87823 0.89350 0.91186 0.92128 0.94868 0.96144 0.97338 0.97435 0.98029 1.00307 1.01790 1.03068 1.03984 1.09853 1.11820 1.13240 1.14642 1.16605 1.18382 1.22926 1.23307 1.27962 1.29186 1.35803 1.37359 1.37969 1.39996 1.44514 1.56868 1.73861 1.74605 22.22097 22.40993 22.41986 22.48906 22.53669 22.55066 22.55454 22.60487 22.64616 22.67121 22.69273 22.72062 22.73517 22.75999 22.76144 22.78552 31.34237 41.45375 41.49391 41.55279 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.86649 -18.79678 -18.79461 -14.21390 -10.02650 -9.99723 -9.95393 -9.95154 -9.95024 -9.94627 -9.94021 -9.93986 -9.93803 -9.93375 -9.93178 -9.93051 -9.92711 -9.92617 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0.83054 0.88951 0.63330 0.97474 0.96702 0.98830 0.10321 0.09117 0.31258 1.17427 0.81375 0.74819 0.45951 0.90205 0.92944 0.80321 -0.10888 -0.23177 0.21854 1.17435 0.81381 0.75238 0.46407 0.92978 0.90050 0.77543 -0.15053 -0.34527 0.21032 1.17437 0.81362 0.76640 0.41996 0.91909 0.79484 0.83671 -0.02727 0.10475 0.20603 1.17429 0.81394 0.75266 0.43006 0.89969 0.92361 0.81043 -0.16489 -0.17982 0.23434 1.17435 0.81380 0.75381 0.45588 0.92572 0.91357 0.76718 -0.14915 -0.27536 0.20951 1.17436 0.81380 0.75458 0.45360 0.92541 0.91432 0.76525 -0.11814 -0.28399 0.20593 1.17433 0.81390 0.74790 0.60776 0.92623 0.94231 0.75315 0.17171 0.22829 0.23416 1.17434 0.81386 0.74722 0.61641 0.92465 0.93633 0.75822 0.21671 0.22350 0.25184 1.17438 0.81400 0.75190 0.56275 0.92797 0.92383 0.75956 0.16050 0.13753 0.24632 1.17436 0.81405 0.74770 0.57000 0.92968 0.91917 0.76824 0.12885 0.11621 0.24149 1.17433 0.81406 0.75028 0.56045 0.95081 0.90331 0.77523 0.14006 0.13752 0.22204 1.17435 0.81405 0.77740 0.26341 0.72169 0.89051 0.92496 -0.06211 0.01777 0.20513 1.17438 0.81400 0.75392 0.55530 0.93024 0.92843 0.75278 0.10595 0.15943 0.24328 1.17438 0.81400 0.75329 0.55306 0.91168 0.94438 0.75656 0.08264 0.17853 0.24727 1.17442 0.81413 0.75529 0.53725 0.92806 0.92724 0.74741 0.02409 0.08622 0.24268 1.17442 0.81413 0.75564 0.53810 0.94479 0.91103 0.74521 0.15044 -0.04039 0.24200 0.51174 0.21011 0.51472 0.23277 0.51481 0.23799 0.51333 0.23189 0.50439 0.19232 0.51501 0.23451 0.51546 0.24007 0.51517 0.24978 0.51531 0.25062 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H -0.209109 -0.217914 -0.200400 0.050024 0.291691 0.475171 -0.008510 0.305701 0.410681 0.394881 -0.599740 -0.663101 -0.458742 -0.409749 -0.428093 0.272865 -0.417710 -0.415797 -0.236787 -0.235360 0.278148 0.252506 0.247201 0.254786 0.303283 0.250477 0.244467 0.235054 0.234077 0.00000 2.51263391e+00 1.66981874e+00 -3.47235582e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3865 4.2443 -0.0001 7.6682 -124.4466 -104.6385 -118.3543 -18.3052 -0.0020 -0.0017 -8.6334 11.1746 -2.5412 -18.3052 -0.0020 -0.0017 259.2586 36.6939 0.0915 45.7332 70.9299 0.0258 -23.2323 -6.5985 0.0246 0.0009 -7609.2502 -1592.0973 -124.8346 -402.6201 0.0196 -122.8935 0.0119 0.1054 0.0361 -1452.6630 -1270.2140 -337.2126 -0.0100 0.0183 39.6756 0 -894.3120494 7.613E-9 7.071E-5 -6.4187383,8.3080585,-1.8893202,-13.6094647,-0.0014603,-0.0012733 C01 [X(C16H9N1O3)] 2.5126339 1.6698187 -0.0000347 @ -0.000199435 -0.000250025 0.000002998 0.000007244 0.000040163 0.000008629 -0.000025180 0.000164735 0.000008454 0.000116022 -0.000258315 -0.000023774 0.000028825 0.000083525 -0.000001145 -0.000122856 -0.000041380 0.000000362 0.000133305 0.000205998 -0.000002064 -0.000000815 -0.000094685 0.000002019 0.000101671 0.000139464 0.000000126 -0.000022787 -0.000146739 0.000000294 -0.000057141 -0.000089613 0.000000448 0.000049155 0.000064901 -0.000000093 0.000113942 -0.000059471 -0.000000507 -0.000062698 0.000021947 0.000001026 -0.000066695 0.000027682 -0.000001325 0.000070238 0.000066975 0.000005332 -0.000073356 -0.000026140 -0.000000854 -0.000037137 0.000086039 -0.000000646 0.000026217 0.000020749 0.000000075 0.000001683 -0.000021946 -0.000000004 0.000005217 0.000011115 0.000000120 -0.000014681 0.000001159 0.000000223 -0.000055098 0.000024150 -0.000000007 0.000009866 0.000012941 -0.000000297 0.000000396 0.000023090 -0.000000085 0.000031038 -0.000005063 0.000000248 0.000020308 -0.000010489 0.000000353 0.000010098 -0.000002537 0.000000068 0.000012653 0.000011767 0.000000024 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,13,14,12,11,15,10,9,6,8,5,16,7,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;;s9;s5s9;s6s10;s6;s8s13;s8;s1s4s15;s9;s10;s17;s18s19;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000149345 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,19,18,17,13,14,12,11,15,10,9,6,8,5,16,7,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;;s9;s5s9;s6s10;s6;s8s13;s8;s1s4s15;s9;s10;s17;s18s19;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25958.inp" -scrdir="/scratch/" chk=000149345-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 000149345 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000070 0.000805 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.284461e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.9732795669 218 516 218 68 68 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 29 29 29 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 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,13,14,12,11,15,10,9,6,8,5,16,7,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;;s9;s5s9;s6s10;s6;s8s13;s8;s1s4s15;s9;s10;s17;s18s19;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591366 0.000000 2.713336 2.302475 0.000000 2.430941 1.300799 1.293393 0.000000 2.504932 5.931917 5.186036 4.889651 0.000000 3.770068 6.898566 6.483165 6.007024 1.463551 0.000000 1.405023 4.543835 4.085716 3.581034 1.425765 2.432818 0.000000 2.317925 4.273923 4.560198 3.675615 2.521451 2.855599 1.416320 0.000000 4.439431 8.030613 6.765387 6.843331 2.459704 2.882909 3.795511 4.980585 0.000000 5.256339 8.773114 7.804175 7.683728 2.853241 2.475960 4.275215 5.160847 1.459427 0.000000 3.022827 6.614135 5.385274 5.424734 1.411071 2.498073 2.512013 3.825188 1.418907 2.483153 0.000000 4.960715 8.252810 7.652162 7.298486 2.466298 1.411363 3.725120 4.266963 2.486904 1.421453 2.849378 0.000000 4.184065 6.703818 6.785036 6.048572 2.528782 1.453691 2.790510 2.430023 4.336365 3.811898 3.820406 2.501889 0.000000 3.665777 5.560540 6.001242 5.085538 2.936793 2.490772 2.463093 1.441166 5.200402 4.966481 4.347587 3.776766 1.386681 0.000000 2.320167 2.905193 3.681307 2.562279 3.673179 4.262832 2.290189 1.440123 6.085136 6.462621 4.785280 5.670167 3.836854 2.655461 0.000000 1.408574 2.319733 2.349720 1.433818 3.612710 4.620743 2.229134 2.260653 5.777311 6.457795 4.375244 5.950052 4.614992 3.689773 1.389040 0.000000 5.387914 8.932613 7.380684 7.680475 3.786799 4.321803 5.009446 6.290623 1.439430 2.496493 2.498305 3.792001 5.775429 6.616669 7.282076 6.785128 0.000000 6.669471 10.204883 9.165252 9.100062 4.291444 3.797655 5.713845 6.568291 2.493723 1.438630 3.786448 2.500295 5.002080 6.256645 7.891464 7.892035 2.846843 0.000000 6.734590 10.299820 8.773114 9.057401 4.921543 5.151693 6.239530 7.441999 2.461885 2.858020 3.765794 4.279276 6.576342 7.584940 8.528821 8.119563 1.392444 2.456717 0.000000 7.290426 10.879865 9.584819 9.698274 5.125889 4.938239 6.537550 7.561719 2.854946 2.462280 4.273655 3.768852 6.247758 7.428657 8.797852 8.609474 2.455125 1.393058 1.437309 0.000000 2.727982 6.208935 4.675717 4.946244 2.170069 3.487793 2.767607 4.181512 2.182398 3.480436 1.095643 3.944968 4.696757 4.991242 4.852095 4.136215 2.738232 4.672414 4.124144 4.923500 0.000000 5.910433 9.049984 8.620792 8.175691 3.464752 2.168672 4.599397 4.895469 3.478869 2.176306 3.946409 1.097048 2.723009 4.106162 6.333231 6.786112 4.669727 2.726244 4.917281 4.113169 5.042011 0.000000 5.279752 7.679373 7.867914 7.093518 3.503658 2.188528 3.885998 3.431911 4.952728 4.130278 4.683162 2.711925 1.095878 2.153641 4.780714 5.663651 6.364766 5.093080 6.983689 6.435037 5.638863 2.471104 0.000000 4.523433 5.798323 6.611307 5.558538 4.030656 3.486052 3.457277 2.205672 6.268973 5.940031 5.441487 4.666177 2.166088 1.093902 3.000843 4.261604 7.693081 7.166335 8.625661 8.393053 6.068527 4.811596 2.499730 0.000000 3.359995 2.797289 4.213613 2.952876 4.699318 5.129183 3.351796 2.282519 7.136106 7.432507 5.858741 6.538975 4.464057 3.131114 1.086864 2.203474 8.356944 8.847122 9.588451 9.807573 5.937695 7.100516 5.275272 3.094064 0.000000 5.232071 8.642593 6.884349 7.355414 4.131905 4.961745 5.146058 6.518158 2.188764 3.485771 2.726408 4.670922 6.392213 7.060740 7.331589 6.638512 1.096117 3.942958 2.165607 3.453911 2.507562 5.625794 7.100443 8.153619 8.418411 0.000000 7.400466 10.856210 9.985483 9.814444 4.931271 4.136922 6.315902 6.989536 3.484473 2.189144 4.667276 2.729412 5.113161 6.457300 8.377021 8.536857 3.943234 1.096392 3.454565 2.165056 5.628510 2.495007 4.966020 7.258091 9.266053 5.039349 0.000000 7.528718 11.040936 9.368528 9.771203 5.900412 6.224120 7.164238 8.419032 3.456579 3.953037 4.656603 5.374370 7.657157 8.634422 9.441827 8.931881 2.161780 3.439803 1.095159 2.193601 4.832747 5.993276 8.078560 9.686032 10.514518 2.500028 4.348364 0.000000 8.385469 11.974511 10.668967 10.793424 6.197489 5.914338 7.615067 8.603944 3.950106 3.456564 5.368889 4.658958 7.160438 8.393986 9.864369 9.701240 3.438266 2.162029 2.193187 1.095291 6.000173 4.819594 7.238713 9.322417 10.862549 4.348198 2.498138 2.512652 0.000000 C16H9NO3 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 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,13,14,12,11,15,10,9,6,8,5,16,7,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;;s9;s5s9;s6s10;s6;s8s13;s8;s1s4s15;s9;s10;s17;s18s19;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8124538 0.1790067 0.1466873 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= 9591 NPrTT= 50533 LenC2= 8273 LenP2D= 27462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.87D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 213 213 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.910453100769 -893.487324073421 0.423129027348 -892.276282184901 1.211041888520 -894.079778344775 -1.803496159875 -894.120675051755 -0.040896706979 -894.203882973956 -0.083207922202 -894.300853147326 -0.096970173369 -894.309981220662 -0.009128073337 -894.311618781769 -0.001637561107 -894.312037357220 -0.000418575451 -894.312059402686 -0.000022045467 -894.312063873173 -0.000004470487 -894.312039494418 0.000024378755 -894.312023733458 0.000015760959 -894.312039867309 -0.000016133850 -894.312040726789 -0.000000859480 -894.312040758448 -0.000000031659 -894.312040800619 -0.000000042171 -894.312040801954 -0.000000001335 -894.312040802149 -0.000000000196 -894.312040802184 -0.000000000035 -894.312040802183 0.000000000001 -894.312040802 22 8.901579808350e+02 -4.796253564196e+03 1.655810262992e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184697. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.13D-14 1.11D-09 XBig12= 2.49D+03 3.47D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.13D-14 1.11D-09 XBig12= 6.75D+02 1.02D+01. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 3.29D+00 1.61D-01. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 3.75D-03 7.97D-03. 79 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 2.14D-06 1.55D-04. 24 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 2.41D-10 2.12D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 3.81D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 453 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.481 15.131 223.072 -0.009 0.005 69.839 1023.222 45.000 572.089 -0.022 0.014 105.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1973.100S 2017-07-30T18:18:23.000+02:00 -18.86649 -18.79678 -18.79461 -14.21390 -10.02650 -9.99722 -9.95393 -9.95154 -9.95024 -9.94627 -9.94021 -9.93986 -9.93803 -9.93375 -9.93178 -9.93051 -9.92711 -9.92617 -9.92600 -9.92537 -1.10835 -1.05750 -0.94918 -0.82856 -0.80225 -0.78311 -0.75899 -0.73678 -0.72069 -0.70123 -0.67834 -0.64633 -0.60633 -0.58562 -0.57759 -0.55851 -0.54218 -0.51195 -0.49690 -0.48265 -0.47959 -0.47775 -0.46184 -0.43557 -0.43277 -0.42722 -0.42463 -0.42028 -0.41106 -0.39362 -0.38853 -0.37575 -0.37499 -0.37462 -0.35428 -0.33952 -0.33900 -0.32010 -0.31138 -0.31006 -0.28742 -0.27210 -0.26115 -0.25438 -0.25023 -0.23531 -0.23407 -0.20107 -0.14049 -0.10975 -0.06748 -0.04998 -0.02457 -0.02050 0.01388 0.03552 0.07245 0.07972 0.07994 0.08640 0.09136 0.10139 0.11059 0.11613 0.11776 0.11973 0.12329 0.12799 0.14766 0.15403 0.16722 0.18054 0.19115 0.20154 0.20457 0.21117 0.22021 0.22566 0.23128 0.23568 0.23974 0.25192 0.25219 0.27087 0.27281 0.28152 0.28253 0.29640 0.29753 0.30993 0.32014 0.32140 0.32269 0.33162 0.33166 0.33697 0.34477 0.34737 0.35210 0.35772 0.36216 0.37449 0.37511 0.37703 0.38367 0.39177 0.39465 0.40134 0.40651 0.40730 0.41288 0.42953 0.44044 0.44903 0.45971 0.46283 0.47367 0.48783 0.50072 0.51011 0.53060 0.53354 0.53670 0.54192 0.54588 0.55544 0.57244 0.58999 0.59935 0.61143 0.62370 0.65021 0.65033 0.65789 0.66637 0.68006 0.69279 0.73072 0.73091 0.73584 0.75687 0.77443 0.78052 0.79772 0.81909 0.82239 0.84688 0.87823 0.89350 0.91186 0.92128 0.94868 0.96144 0.97338 0.97435 0.98029 1.00307 1.01790 1.03068 1.03984 1.09854 1.11821 1.13240 1.14642 1.16605 1.18382 1.22926 1.23307 1.27962 1.29186 1.35803 1.37359 1.37969 1.39996 1.44514 1.56869 1.73861 1.74605 22.22097 22.40993 22.41986 22.48906 22.53670 22.55066 22.55454 22.60487 22.64616 22.67121 22.69273 22.72062 22.73517 22.75999 22.76144 22.78552 31.34237 41.45375 41.49391 41.55279 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H -0.209108 -0.217913 -0.200398 0.050021 0.291684 0.475190 -0.008499 0.305719 0.410700 0.394896 -0.599765 -0.663114 -0.458748 -0.409754 -0.428105 0.272858 -0.417714 -0.415810 -0.236786 -0.235358 0.278150 0.252506 0.247201 0.254784 0.303288 0.250477 0.244469 0.235053 0.234076 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 O O O N C C C C C C C C C C C C C C C C -0.209108 -0.217913 -0.200398 0.050021 0.291684 0.475190 -0.008499 0.305719 0.410700 0.394896 -0.321615 -0.410607 -0.211547 -0.154970 -0.124817 0.272858 -0.167237 -0.171341 -0.001733 -0.001282 0.00000 -2.52427173e+00 1.65218643e+00 3.46081626e-05 4.38481278e+02 1.51306071e+01 2.23072095e+02 -8.59697423e-03 5.16920184e-03 6.98387010e+01 -4.9286 -4.1037 -0.0010 0.0005 0.0007 2.3871 51.3165 62.3292 91.0343 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.3141 62.3268 91.0336 94.1705 123.7623 191.0208 202.0700 234.7072 267.4182 295.9835 329.1534 357.8748 387.2945 411.1931 432.2373 472.2218 513.3495 517.5739 551.3581 555.7834 575.7374 591.7514 621.1955 625.0583 661.6475 678.1215 703.7050 746.8293 757.2024 768.7084 777.2548 789.5325 812.3602 822.0965 862.5769 879.6530 893.7798 903.5211 910.3197 934.7281 970.1340 976.6090 988.0877 995.8097 1017.2822 1071.9591 1084.2763 1130.4615 1157.9771 1174.9156 1183.8340 1190.7655 1222.5661 1246.4166 1272.0545 1283.7094 1312.0028 1330.9278 1348.1303 1363.2953 1406.0063 1425.7684 1426.3295 1446.8540 1458.9948 1493.9102 1521.7265 1552.9553 1565.2371 1585.1570 1632.0239 1638.3022 3122.2706 3125.1936 3130.7412 3135.3916 3144.1999 3148.0243 3166.5564 3167.7926 3249.7705 7.7738 7.3771 9.0319 5.6553 6.1579 5.3080 7.7931 5.0319 7.6845 4.4393 5.1555 7.0107 7.2286 3.2607 6.7457 2.4909 6.4531 4.4228 3.6462 7.7523 4.9483 7.1730 6.8865 5.4866 3.5962 9.0328 7.9742 8.5750 1.2828 4.0963 4.4836 2.4155 1.4187 5.8179 1.4185 1.4503 5.4298 8.6178 1.4768 1.9028 1.3778 1.4100 4.2646 1.3554 2.3041 3.8673 2.0373 2.0426 1.5847 1.0968 2.9809 1.3524 1.6048 3.9459 2.1511 1.6168 4.0372 4.0539 8.3924 2.0990 6.1354 3.1800 3.2150 3.7818 4.6806 3.8638 7.1269 6.5380 7.0931 6.2777 6.6967 7.4876 1.0912 1.0869 1.0889 1.0884 1.0923 1.0951 1.1003 1.0973 1.0994 0.0121 0.0169 0.0441 0.0295 0.0556 0.1141 0.1875 0.1633 0.3238 0.2291 0.3291 0.5290 0.6388 0.3248 0.7425 0.3273 1.0020 0.6981 0.6531 1.4109 0.9664 1.4799 1.5657 1.2630 0.9276 2.4473 2.3266 2.8179 0.4333 1.4261 1.5959 0.8871 0.5516 2.3166 0.6218 0.6612 2.5556 4.1450 0.7210 0.9795 0.7640 0.7923 2.4531 0.7919 1.4049 2.6183 1.4112 1.5380 1.2520 0.8921 2.4613 1.1299 1.4133 3.6118 2.0508 1.5697 4.0945 4.2309 8.9867 2.2985 7.1461 3.8087 3.8537 4.6645 5.8703 5.0805 9.7236 9.2899 10.2387 9.2938 10.5090 11.8408 6.2675 6.2545 6.2881 6.3039 6.3621 6.3943 6.5003 6.4875 6.8406 0.0088 0.3012 1.3867 3.4624 0.0766 0.3679 1.1298 0.3589 0.3456 0.4695 4.5928 0.1641 1.2719 0.4681 1.7197 22.8959 3.6217 0.5546 0.5537 1.7001 0.2218 3.5933 3.0503 0.7553 16.4759 3.5198 1.4035 16.7815 65.5855 5.5009 1.7003 0.0001 2.2615 18.9603 0.0022 28.9823 0.1353 8.1273 88.5418 0.2799 4.1569 9.2249 2.3673 0.0018 3.8959 15.0202 4.9341 6.0606 9.5665 2.7271 398.1924 15.5675 15.2051 267.3509 40.8773 1.2471 46.3574 1.8994 126.6011 11.0452 25.7088 0.5115 30.4784 2.3785 4.3382 17.5280 233.8847 19.2643 4.5067 0.2369 2.0029 31.8791 3.7009 6.6232 0.1629 5.4830 0.0035 25.1181 44.5486 12.9766 5.6304 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.17 0.00 0.00 0.44 0.00 0.00 -0.13 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