Gaussian 09 GINC-KIMIK2066 CBGUSER 000018953 EM64L-G09RevD.01 25-Apr-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 236.18729999999988 0 1 AuxInfo=1/0/N:11,19,9,10,16,17,7,8,14,15,6,18,5,12,13,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s5;s7;s8;s9s10;;s1s2s4;s12;s12;s14;s15;s3s12;s16s17;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26919.inp" -scrdir="/scratch/" chk=000018953.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 000018953 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 17 18 19 6 13 3 13 33 18 13 34 35 6 7 8 20 21 9 22 10 23 11 24 11 25 26 14 15 18 16 27 17 28 19 29 19 30 31 32 1.457 1.3006 1.3542 1.3855 1.0168 1.2934 1.3793 1.0136 1.0144 1.5031 1.389 1.3891 1.0983 1.0983 1.3949 1.0865 1.3948 1.0864 1.3949 1.0862 1.3948 1.0861 1.0861 1.3853 1.3852 1.4735 1.3948 1.0863 1.3949 1.0861 1.3949 1.0861 1.3948 1.0862 1.1062 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 13 2 13 13 34 6 6 7 1 1 1 5 5 20 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 14 14 15 1 1 2 12 12 16 12 12 17 14 14 19 15 15 19 3 3 12 16 16 17 1 2 2 2 3 4 4 4 5 5 5 6 6 6 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 13 13 33 33 18 34 35 35 7 8 8 5 20 21 20 21 21 9 22 22 10 23 23 11 24 24 11 25 25 10 26 26 15 18 18 2 4 4 16 27 27 17 28 28 19 29 29 19 30 30 12 31 31 17 32 32 117.2627 123.6443 118.3359 118.0197 113.8898 122.3013 121.0833 116.615 119.5865 119.58 120.8335 111.8666 110.3762 110.6361 108.7413 108.4538 106.5959 119.5786 121.0239 119.3974 119.5839 121.0226 119.3933 120.0044 120.0084 119.9872 120.0027 120.0039 119.9934 119.9969 119.998 120.0052 121.3926 119.2979 119.3095 121.9514 126.9156 111.1331 119.3014 121.3753 119.3233 119.3027 122.2121 118.4852 120.0049 120.0086 119.9865 120.0059 120.0195 119.9746 121.9337 121.7209 116.3454 119.9925 120.0059 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 13 33 3 3 33 33 2 2 34 34 35 35 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 22 22 5 5 23 23 7 7 24 24 8 8 25 25 15 15 18 18 14 14 18 18 14 14 15 15 12 12 27 27 12 12 28 28 14 14 29 29 15 15 30 30 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 13 13 3 3 13 13 13 13 18 18 13 13 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 5 20 21 2 4 18 18 1 4 1 4 12 31 1 2 1 2 1 20 21 1 20 21 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9 26 16 27 16 27 17 28 17 28 3 31 3 31 19 29 19 29 19 30 19 30 17 32 17 32 16 32 16 32 -177.6824 61.0945 -56.6449 -179.9268 0.0675 179.8205 -0.052 0.175 -179.82 -179.9521 0.0529 -179.975 0.004 -0.252 179.7428 179.9651 -0.0401 -90.0093 32.1546 147.6971 89.9971 -147.839 -32.2965 -179.9914 0.1436 0.0021 -179.8628 179.989 -0.1476 -0.0045 179.8588 -0.0051 -179.9552 179.862 -0.088 0.0099 179.9587 -179.8556 0.0931 0.0106 -179.9728 179.9606 -0.0228 -0.013 179.9704 -179.9617 0.0217 -0.0049 179.9882 -179.9776 0.0155 0.0095 -179.9938 179.9822 -0.0211 179.9983 0.0183 0.025 -179.955 -0.0047 -179.9954 -179.998 0.0114 -0.0046 179.9919 179.9986 -0.0049 0.0096 -179.9921 -179.9998 -0.0015 -0.0049 179.9968 179.9986 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8902 LenP2D= 28224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.25D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00244 0.00573 0.01061 0.01601 0.01847 0.01902 0.01911 0.01984 0.02129 0.02156 0.02157 0.02157 0.02157 0.02159 0.02167 0.02173 0.02182 0.02185 0.02210 0.02217 0.02225 0.02238 0.02263 0.02311 0.02514 0.02601 0.02783 0.03331 0.04171 0.05920 0.06992 0.10786 0.12998 0.13664 0.14630 0.15477 0.15660 0.15998 0.16000 0.16001 0.16002 0.16003 0.16006 0.16013 0.16019 0.16092 0.16167 0.21799 0.21950 0.21999 0.22010 0.22103 0.22151 0.22870 0.23058 0.23397 0.24240 0.25095 0.25319 0.25951 0.27855 0.31074 0.31590 0.33060 0.33502 0.34183 0.34814 0.35196 0.35250 0.35257 0.35260 0.35263 0.35269 0.35270 0.35282 0.35375 0.35949 0.37032 0.42171 0.42509 0.42849 0.43009 0.44737 0.44969 0.45042 0.45413 0.45524 0.46085 0.46709 0.47130 0.47250 0.47602 0.48449 0.49793 0.50466 0.56249 0.71937 0.72589 RFO step: Lambda=-1.21180243D-08. 1 2 3 0.00172550 0.00000157 0.00000000 0.00000086 0.00000001 0.00000001 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 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 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 2.78002 2.45805 2.59537 2.68137 1.94940 2.49189 2.66405 1.92053 1.92476 2.89233 2.67258 2.67945 2.10699 2.11316 2.67305 2.06780 2.66904 2.07630 2.67185 2.07198 2.67437 2.07174 2.07142 2.68841 2.69360 2.77460 2.66740 2.07453 2.66006 2.06884 2.67180 2.07082 2.68011 2.07108 2.09927 2.07062 2.08709 2.10937 2.11062 2.04610 2.05547 2.07794 2.10814 2.05590 2.11529 2.08802 2.07987 1.94692 1.92374 1.96250 1.88280 1.89096 1.85281 2.09867 2.05540 2.12911 2.10562 2.09129 2.08628 2.10199 2.08878 2.09242 2.09472 2.09293 2.09553 2.08550 2.10013 2.09755 2.07524 2.08218 2.12577 2.12213 2.23109 1.92948 2.10578 2.08584 2.09157 2.09876 2.06736 2.11706 2.09582 2.09214 2.09523 2.10308 2.08948 2.09063 2.11581 2.13150 2.03587 2.08770 2.09778 2.09770 -2.81109 1.38092 -0.68260 3.02413 -0.15376 2.98186 0.04334 -0.38477 2.78744 2.56100 -0.54998 3.10866 -0.03191 -0.21486 2.89371 2.61564 -0.55897 0.01630 2.13147 -2.15297 -3.12766 -1.01249 0.98625 3.13677 -0.00777 -0.00247 3.13619 -3.13733 0.00316 0.00194 -3.14075 0.00136 3.14158 -3.13717 0.00306 -0.00029 3.14097 -3.14078 0.00047 0.00032 3.14147 -3.13991 0.00125 -0.00085 3.14119 3.14109 -0.00006 -0.00048 3.14044 -3.14029 0.00063 -0.00020 -3.14070 3.13957 -0.00093 -3.12881 0.01181 0.01461 -3.12795 0.00043 3.14138 -3.14048 0.00047 0.00092 -3.14054 3.14139 -0.00007 0.00029 3.14135 -3.14066 0.00040 -0.00097 3.14115 3.14049 -0.00057 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 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 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00006 0.00000 0.00003 -0.00001 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00006 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00012 0.00011 -0.00003 0.00003 0.00002 0.00010 -0.00012 0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00085 -0.00100 -0.00097 0.00020 0.00013 -0.00020 0.00003 -0.00026 -0.00020 -0.00048 -0.00042 -0.00012 -0.00006 0.00007 0.00001 -0.00004 -0.00010 0.00035 0.00045 0.00052 0.00016 0.00025 0.00032 -0.00031 -0.00031 -0.00012 -0.00012 0.00028 0.00038 0.00009 0.00019 0.00001 0.00006 0.00000 0.00006 0.00005 0.00002 -0.00005 -0.00008 0.00013 0.00012 0.00008 0.00007 -0.00017 -0.00015 -0.00013 -0.00012 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00044 -0.00049 -0.00048 -0.00053 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00004 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00007 0.00012 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00045 -0.00044 -0.00051 0.00005 0.00000 -0.00022 -0.00001 -0.00012 -0.00009 -0.00033 -0.00029 -0.00004 -0.00012 0.00028 0.00024 0.00033 0.00029 0.00073 0.00081 0.00080 0.00072 0.00080 0.00080 0.00005 -0.00005 0.00006 -0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00011 0.00010 0.00000 -0.00013 0.00002 -0.00010 0.00004 -0.00012 -0.00005 -0.00001 0.00005 0.00018 0.00012 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00029 -0.00021 -0.00030 -0.00022 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00010 0.00001 0.00006 0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00005 -0.00005 0.00003 0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00015 -0.00007 -0.00003 0.00003 0.00001 0.00000 -0.00008 0.00006 0.00001 0.00001 -0.00002 -0.00006 0.00013 -0.00015 0.00008 -0.00002 0.00004 0.00002 0.00012 -0.00013 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00130 -0.00144 -0.00148 0.00024 0.00013 -0.00042 0.00002 -0.00038 -0.00028 -0.00081 -0.00071 -0.00016 -0.00019 0.00035 0.00024 0.00029 0.00019 0.00108 0.00125 0.00132 0.00088 0.00105 0.00112 -0.00026 -0.00036 -0.00006 -0.00016 0.00029 0.00037 0.00009 0.00017 0.00000 -0.00005 0.00011 0.00006 -0.00007 0.00003 -0.00015 -0.00004 0.00002 0.00007 0.00007 0.00012 0.00001 -0.00004 -0.00009 -0.00015 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00003 0.00003 -0.00073 -0.00070 -0.00078 -0.00075 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00003 0.00001 2.78012 2.45806 2.59543 2.68137 1.94939 2.49185 2.66408 1.92053 1.92475 2.89228 2.67254 2.67948 2.10700 2.11314 2.67309 2.06779 2.66900 2.07630 2.67183 2.07197 2.67440 2.07173 2.07142 2.68841 2.69358 2.77463 2.66740 2.07453 2.66007 2.06884 2.67180 2.07082 2.68009 2.07107 2.09927 2.07063 2.08694 2.10930 2.11059 2.04612 2.05548 2.07794 2.10806 2.05597 2.11530 2.08803 2.07985 1.94686 1.92387 1.96236 1.88288 1.89094 1.85285 2.09869 2.05552 2.12898 2.10563 2.09124 2.08632 2.10198 2.08875 2.09246 2.09473 2.09295 2.09550 2.08549 2.10017 2.09753 2.07524 2.08215 2.12579 2.12216 2.23107 1.92948 2.10578 2.08584 2.09157 2.09876 2.06737 2.11706 2.09581 2.09214 2.09523 2.10307 2.08947 2.09064 2.11581 2.13155 2.03582 2.08771 2.09778 2.09770 -2.81240 1.37948 -0.68408 3.02437 -0.15363 2.98143 0.04336 -0.38515 2.78715 2.56019 -0.55069 3.10850 -0.03210 -0.21452 2.89396 2.61594 -0.55878 0.01738 2.13272 -2.15165 -3.12678 -1.01144 0.98738 3.13651 -0.00812 -0.00253 3.13603 -3.13704 0.00353 0.00203 -3.14058 0.00136 3.14154 -3.13706 0.00311 -0.00036 3.14100 -3.14093 0.00043 0.00033 3.14154 -3.13984 0.00137 -0.00083 3.14115 3.14099 -0.00021 -0.00045 3.14045 -3.14031 0.00059 -0.00022 -3.14072 3.13960 -0.00090 -3.12954 0.01111 0.01384 -3.12870 0.00040 3.14136 -3.14049 0.00046 0.00092 -3.14056 3.14140 -0.00009 0.00030 3.14139 -3.14065 0.00043 -0.00097 3.14114 3.14052 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.008743 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.864461e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 17 18 19 6 13 3 13 33 18 13 34 35 6 7 8 20 21 9 22 10 23 11 24 11 25 26 14 15 18 16 27 17 28 19 29 19 30 31 32 1.4711 1.3007 1.3734 1.4189 1.0316 1.3187 1.4098 1.0163 1.0185 1.5306 1.4143 1.4179 1.115 1.1182 1.4145 1.0942 1.4124 1.0987 1.4139 1.0964 1.4152 1.0963 1.0961 1.4226 1.4254 1.4683 1.4115 1.0978 1.4076 1.0948 1.4139 1.0958 1.4183 1.096 1.1109 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 3 3 13 2 13 13 34 6 6 7 1 1 1 5 5 20 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 14 14 15 1 1 2 12 12 16 12 12 17 14 14 19 15 15 19 3 3 12 16 16 17 1 2 2 2 3 4 4 4 5 5 5 6 6 6 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 13 13 33 33 18 34 35 35 7 8 8 5 20 21 20 21 21 9 22 22 10 23 23 11 24 24 11 25 25 10 26 26 15 18 18 2 4 4 16 27 27 17 28 28 19 29 29 19 30 30 12 31 31 17 32 32 119.5812 120.8579 120.9299 117.2328 117.7696 119.0571 120.7875 117.7945 121.1974 119.6348 119.1677 111.5504 110.2224 112.4431 107.8767 108.3442 106.1582 120.2449 117.7659 121.989 120.6432 119.8218 119.5349 120.435 119.6783 119.8867 120.0188 119.9162 120.065 119.4904 120.3287 120.181 118.9023 119.2999 121.7977 121.5894 127.8322 110.5513 120.6522 119.5098 119.838 120.2501 118.451 121.2988 120.0814 119.8708 120.0477 120.4974 119.7182 119.7844 121.2269 122.1261 116.647 119.6166 120.1939 120.1895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 13 33 3 3 33 33 2 2 34 34 35 35 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 22 22 5 5 23 23 7 7 24 24 8 8 25 25 15 15 18 18 14 14 18 18 14 14 15 15 12 12 27 27 12 12 28 28 14 14 29 29 15 15 30 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 13 13 3 3 13 13 13 13 18 18 13 13 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 5 20 21 2 4 18 18 1 4 1 4 12 31 1 2 1 2 1 20 21 1 20 21 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9 26 16 27 16 27 17 28 17 28 3 31 3 31 19 29 19 29 19 30 19 30 17 32 17 32 16 32 16 -161.0638 79.1211 -39.1101 173.2699 -8.8097 170.8477 2.4834 -22.0458 159.7083 146.7344 -31.5116 178.113 -1.8282 -12.3108 165.7974 149.8652 -32.0266 0.934 122.1241 -123.356 -179.2017 -58.0117 56.5082 179.7236 -0.4449 -0.1413 179.6902 -179.7559 0.1812 0.1111 -179.9518 0.0778 179.9993 -179.7464 0.1751 -0.0165 179.964 -179.9537 0.0268 0.0181 179.9928 -179.9033 0.0714 -0.0485 179.9768 179.971 -0.0037 -0.0273 179.9339 -179.9253 0.036 -0.0114 -179.9487 179.8839 -0.0534 -179.2678 0.6765 0.8373 -179.2184 0.0247 179.9881 -179.9364 0.0269 0.0529 -179.9395 179.9884 -0.0039 0.0167 179.9864 -179.9466 0.0231 -0.0555 179.9748 179.9368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18729999999988 AuxInfo=1/0/N:11,19,9,10,16,17,7,8,14,15,6,18,5,12,13,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s5;s7;s8;s9s10;;s1s2s4;s12;s12;s14;s15;s3s12;s16s17;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349192 0.000000 2.824202 1.354191 0.000000 2.397735 2.280369 3.572092 0.000000 2.452181 4.800386 5.091997 4.292533 0.000000 1.456976 3.660796 4.278585 2.803102 1.503052 0.000000 3.278556 5.524923 5.689671 5.142530 1.389003 2.500017 0.000000 3.278439 5.502926 5.688680 5.096091 1.389102 2.500020 2.415949 0.000000 4.507212 6.740121 6.738138 6.496828 2.405789 3.781767 1.394891 2.789596 0.000000 4.507110 6.722076 6.737292 6.460083 2.405863 3.781744 2.789713 1.394801 2.415852 0.000000 5.009739 7.263583 7.204947 7.060626 2.778045 4.281097 2.416042 2.415880 1.394852 1.394778 0.000000 5.158874 3.614528 2.420870 5.894817 7.210255 6.610772 7.657796 7.669173 8.502262 8.512516 8.899317 0.000000 1.300649 1.385528 2.415069 1.379278 3.651150 2.355964 4.467046 4.441569 5.755915 5.736133 6.293238 4.828210 0.000000 6.460550 4.682047 3.654762 6.923565 8.578365 7.917428 9.025856 9.032251 9.876333 9.882180 10.277950 1.385294 5.993135 0.000000 5.130488 4.187372 2.837909 6.394499 6.824464 6.512476 7.156087 7.187214 7.812080 7.840625 8.133900 1.385154 5.150834 2.415935 0.000000 7.542149 5.959693 4.818012 8.228328 9.493418 8.987395 9.858290 9.875229 10.574634 10.590440 10.922773 2.399109 7.216977 1.394789 2.789642 0.000000 6.439594 5.579532 4.232052 7.788474 7.944277 7.778264 8.181153 8.221682 8.678223 8.716473 8.934926 2.399058 6.534461 2.789632 1.394852 2.415856 0.000000 4.103502 2.219355 1.293446 4.481947 6.383033 5.551467 6.946875 6.942960 7.964050 7.960627 8.425052 1.473549 3.529397 2.467429 2.467455 3.746395 3.746456 0.000000 7.533275 6.334360 5.048841 8.606364 9.213466 8.926517 9.482615 9.514645 10.035388 10.065684 10.315343 2.770306 7.448291 2.415993 2.415986 1.394890 1.394806 4.243855 0.000000 2.107922 3.995946 4.750057 2.791050 2.127486 1.098293 2.621822 3.335924 3.988761 4.490454 4.749286 7.099607 2.678812 8.365861 7.084123 9.475942 8.366142 5.975341 9.476166 0.000000 2.111159 3.979158 4.753737 2.734124 2.123805 1.098310 3.332513 2.617347 4.486276 3.983892 4.744465 7.112816 2.653156 8.375462 7.110380 9.492963 8.398026 5.976862 9.503007 1.761135 0.000000 3.361196 5.396430 5.620472 4.981494 2.159967 2.717235 1.086507 3.404623 2.148043 3.876175 3.396540 7.585521 4.383067 8.913700 7.173818 9.779183 8.224601 6.831678 9.472550 2.442612 3.679409 0.000000 3.360891 5.356101 5.618587 4.895562 2.159988 2.717152 3.404537 1.086441 3.875992 2.147864 3.396297 7.605902 4.336551 8.925156 7.229013 9.809532 8.296283 6.824485 9.529576 3.681617 2.438857 4.309170 0.000000 5.314993 7.452174 7.395017 7.262436 3.391235 4.652722 2.154304 3.875784 1.086188 3.400090 2.154043 9.040821 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0.8760 5.1842 0.0494 5.2580 -101.9297 -79.2857 -112.1653 1.2197 0.1003 0.3651 -4.1362 18.5079 -14.3717 1.2197 0.1003 0.3651 99.5721 71.2348 -0.0704 -0.5911 -7.0520 1.8105 -35.5156 -9.0913 0.0753 0.7684 -9031.8402 -1650.4951 -352.2648 56.4928 -0.8237 -42.2968 3.8339 -1.6029 -0.7921 -1614.0376 -1635.4813 -443.7070 1.0214 0.7969 49.9489 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 0 236.18729999999988 AuxInfo=1/0/N:11,19,9,10,16,17,7,8,14,15,6,18,5,12,13,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s5;s7;s8;s9s10;;s1s2s4;s12;s12;s14;s15;s3s12;s16s17;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374629 0.000000 2.839458 1.373412 0.000000 2.434910 2.324899 3.592658 0.000000 2.482124 4.817550 5.011105 4.386037 0.000000 1.471123 3.720654 4.277567 2.902201 1.530554 0.000000 2.808060 4.880398 4.679676 5.102598 1.414271 2.566175 0.000000 3.801000 6.140474 6.409860 5.366348 1.417904 2.549357 2.442386 0.000000 4.221828 6.227658 5.878347 6.498648 2.452821 3.864037 1.414519 2.817847 0.000000 4.939750 7.258304 7.332171 6.708038 2.459017 3.854651 2.827127 1.412395 2.443756 0.000000 5.112798 7.299709 7.109164 7.197240 2.843102 4.373527 2.454819 2.449014 1.413884 1.415215 0.000000 5.115123 3.674235 2.429423 5.973342 6.971963 6.532208 6.257284 8.373459 7.149256 9.060894 8.521925 0.000000 1.300743 1.418918 2.428716 1.409757 3.675665 2.396958 4.065705 4.902986 5.473239 6.121791 6.364014 4.855410 0.000000 6.455269 4.797933 3.704060 7.103610 8.376571 7.896105 7.649318 9.782290 8.501092 10.463133 9.888840 1.422645 6.089535 0.000000 5.110436 4.276921 2.904213 6.429395 6.523696 6.393899 5.591100 7.868364 6.266831 8.364018 7.657979 1.425390 5.174439 2.452717 0.000000 7.540594 6.088561 4.889621 8.395953 9.242884 8.939940 8.356585 10.620204 9.028119 11.157834 10.433724 2.462498 7.312967 1.411528 2.831392 0.000000 6.424030 5.682186 4.310366 7.829769 7.603086 7.643460 6.524957 8.888077 6.965794 9.218712 8.350786 2.456580 6.566642 2.822269 1.407643 2.447924 0.000000 4.116109 2.304931 1.318653 4.619271 6.283185 5.572420 5.841146 7.692022 6.951447 8.566828 8.246952 1.468255 3.609101 2.494821 2.528444 3.795776 3.811578 0.000000 7.532649 6.463572 5.137544 8.718685 8.907039 8.834759 7.869605 10.224244 8.348200 10.598919 9.741874 2.845495 7.522244 2.447857 2.453411 1.413854 1.418251 4.313476 0.000000 2.131039 4.198319 4.920111 3.094780 2.152549 1.114974 3.277626 2.807922 4.476669 4.146272 4.830380 7.196012 2.858453 8.506369 7.168378 9.600164 8.434960 6.151038 9.574024 0.000000 2.161184 4.002148 4.687555 2.712135 2.161103 1.118237 3.292522 2.806563 4.488188 4.146276 4.835946 7.004951 2.643069 8.362903 6.902504 9.435419 8.166948 5.990907 9.354553 1.785376 0.000000 2.371099 4.090019 3.706471 4.761733 2.153923 2.738167 1.094232 3.421481 2.199576 3.920963 3.457815 5.177208 3.534016 6.562424 4.542880 7.282943 5.531926 4.806165 6.846110 3.509064 3.530381 0.000000 4.181007 6.454676 6.928825 5.284656 2.183380 2.747130 3.439410 1.098729 3.916563 2.175325 3.441600 9.050536 5.108431 10.451293 8.666614 11.374880 9.759726 8.233150 11.068295 2.735036 2.725462 4.326109 0.000000 4.836876 6.591015 6.021108 7.190645 3.443187 4.741313 2.176898 3.914282 1.096443 3.438369 2.178574 6.924540 6.042085 8.208196 5.891364 8.576513 6.395977 6.952204 7.769713 5.388585 5.402559 2.537197 5.013002 0.000000 5.922611 8.254592 8.390104 7.522888 3.449908 4.726065 3.923429 2.177446 3.439242 1.096315 2.181584 10.151319 7.061067 11.555832 9.448449 12.247757 10.283793 9.638399 11.670937 4.894250 4.890482 5.017187 2.500793 4.347137 0.000000 6.177313 8.318275 8.040760 8.286798 3.939249 5.469665 3.448756 3.443160 2.183073 2.182690 1.096148 9.283677 7.431099 10.617953 8.315705 11.054236 8.867724 9.128009 10.256996 5.904409 5.909361 4.369360 4.346908 2.513741 2.515519 0.000000 6.791968 4.870390 4.016798 7.109856 8.903825 8.257106 8.307446 10.319442 9.263209 11.104370 10.630299 2.183491 6.248112 1.097792 3.448031 2.177046 3.920060 2.701548 3.441413 8.782452 8.689350 7.226038 10.907369 9.053737 12.192063 11.415258 0.000000 4.288971 3.894215 2.576515 5.842868 5.495482 5.472449 4.540370 6.816225 5.221561 7.289921 6.599410 2.171899 4.536161 3.437456 1.094783 3.926021 2.186590 2.735530 3.453113 6.304538 5.982450 3.517626 7.635875 4.903805 8.370569 7.280541 4.342428 0.000000 8.546943 6.973305 5.847279 9.276812 10.311110 9.966076 9.437199 11.695095 10.107268 12.243610 11.515329 3.452992 8.252441 2.175778 3.927221 1.095831 3.442818 4.669427 2.179772 10.593959 10.456243 8.359534 12.437321 9.638449 13.334676 12.125763 2.503509 5.021829 0.000000 6.739490 6.339751 4.976928 8.356393 7.570900 7.823686 6.379191 8.765209 6.603641 8.932362 7.946802 3.448147 7.055150 3.918234 2.170753 3.440457 1.095966 4.696104 2.181007 8.659742 8.352036 5.483432 9.702653 5.910619 9.964142 8.348792 5.016025 2.519746 4.348127 0.000000 4.715198 2.564257 2.128592 4.732154 7.047757 6.161096 6.744583 8.442025 7.920808 9.409188 9.182905 2.202925 3.972046 2.674227 3.499145 4.083530 4.658936 1.110886 4.899332 6.615714 6.530817 5.740163 8.887916 7.977540 10.463880 10.099206 2.407174 3.831458 4.762380 5.626529 0.000000 8.533387 7.548565 6.212801 9.790668 9.770357 9.796749 8.659919 11.048802 9.007471 11.325269 10.381005 3.941221 8.579270 3.441538 3.444923 2.181255 2.185169 5.409188 1.095728 10.550689 10.325052 7.674193 11.934211 8.332961 12.379699 10.807727 4.347020 4.359771 2.513632 2.513661 5.975045 0.000000 3.222646 1.031578 2.099245 2.492327 5.697805 4.477688 5.848464 6.978241 7.210911 8.154536 8.259733 4.001084 2.101689 4.891115 4.871616 6.265585 6.244957 2.534127 6.846477 4.784390 4.699949 5.072615 7.197097 7.583601 9.125272 9.290937 4.729034 4.671861 7.039271 7.011450 2.322274 7.942173 0.000000 2.712487 3.257291 4.474822 1.016300 4.166203 2.652918 5.124745 4.929979 6.477562 6.324747 6.994235 6.888617 2.100473 8.054626 7.256425 9.330030 8.646694 5.561080 9.597159 2.596216 2.327648 4.989545 4.667083 7.285513 7.040542 8.087423 8.083146 6.589185 10.229501 9.106055 5.702710 10.658654 3.447091 0.000000 3.289814 2.541788 3.810261 1.018539 5.261098 3.822266 5.923822 6.224401 7.305634 7.551571 8.027050 6.047053 2.120088 7.074309 6.626238 8.393011 8.014719 4.669431 8.811340 4.085793 3.471211 5.526951 6.116860 7.956442 8.352777 9.105999 6.988206 6.140411 9.219281 8.605812 4.640543 9.887799 2.461381 1.742316 0.000000 0.5517927 0.1570696 0.1230660 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8981 LenP2D= 28435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.01D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -798.720237304364 -798.719476105459 0.000761198905 -798.955725707296 -0.236249601837 -798.956569196608 -0.000843489312 -799.062697783764 -0.106128587156 -799.064798824284 -0.002101040520 -799.065107338014 -0.000308513730 -799.065190295930 -0.000082957916 -799.065192641390 -0.000002345460 -799.065374103057 -0.000181461667 -799.065373794828 0.000000308228 -799.065374470750 -0.000000675922 -799.065374601990 -0.000000131240 -799.065374635080 -0.000000033090 -799.065374636912 -0.000000001831 -799.065374636973 -0.000000000061 -799.065374636977 -0.000000000004 -799.065374636999 -0.000000000021 -799.065374637 18 7.962503386356e+02 -4.315149062042e+03 1.492105920252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44657198e-01 2.03963256e+00 1.94374974e-02 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009232229 -0.009417283 0.000001094 0.002539811 0.001736566 0.000088036 -0.016207245 -0.005860047 -0.000273846 -0.006213091 0.024901608 0.000157669 0.011959396 0.020714766 -0.000672887 -0.000224680 0.003196574 -0.000001081 -0.002783797 -0.004207833 -0.011540922 -0.002957708 -0.003452838 0.011595654 -0.002514915 -0.005871165 -0.010915314 -0.002725564 -0.005266008 0.011179887 -0.006344560 -0.011665892 0.000201357 -0.031332142 0.034258633 0.000173160 -0.012552813 -0.016642782 -0.000403995 0.020222641 0.004322060 0.000266355 -0.008510483 -0.029473264 -0.000518848 0.012385946 0.003168084 0.000196901 -0.007191546 -0.007985096 -0.000190769 0.033237417 -0.008740590 0.000251155 0.011265382 -0.010484200 -0.000045643 -0.004731934 0.005939091 -0.009447507 -0.005119099 0.006808192 0.009290554 0.002910549 0.004250361 -0.004565166 0.002825693 0.004536955 0.004437326 -0.001765476 -0.003371018 -0.005747270 -0.001889530 -0.003071378 0.005930508 -0.003499667 -0.006042477 0.000149310 0.000518394 0.007434240 0.000115040 -0.006274409 0.005340985 0.000016413 0.006631630 0.000935417 0.000078320 -0.002389872 -0.006025761 -0.000114679 0.002360143 0.003666663 0.000098886 0.004530827 -0.005068957 -0.000029996 0.005379594 0.011152890 0.000209469 -0.001122057 -0.004145310 -0.000096677 0.000350936 0.004428813 0.000127505 0.034258633 0.009361300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.085989055693 -799.086002144465 -0.000013088773 -799.086002168872 -0.000000024407 -799.086002185892 -0.000000017020 -799.086002210727 -0.000000024835 -799.086002211631 -0.000000000904 -799.086002211650 -0.000000000019 -799.086002211670 -0.000000000020 -799.086002212 8 7.950417996147e+02 -4.303999335501e+03 1.487282046407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.056745 -14.037692 -14.023094 -13.968028 -10.003035 -9.934129 -9.925402 -9.915981 -9.905326 -9.904481 -9.903396 -9.902315 -9.899000 -9.897731 -9.892572 -9.890939 -9.889975 -9.889002 -9.879939 -0.945903 -0.874254 -0.800940 -0.781509 -0.759759 -0.753486 -0.686199 -0.677378 -0.670402 -0.656202 -0.614760 -0.594127 -0.550622 -0.539803 -0.533587 -0.528592 -0.506178 -0.500620 -0.483893 -0.459214 -0.451684 -0.442437 -0.422365 -0.407495 -0.398887 -0.389718 -0.385455 -0.374039 -0.368682 -0.367583 -0.365353 -0.354103 -0.351764 -0.330508 -0.308578 -0.305866 -0.297053 -0.295907 -0.287472 -0.282161 -0.247699 -0.230853 -0.223080 -0.212161 -0.207645 -0.201765 -0.194047 -0.178579 -0.072402 -0.033396 -0.024556 -0.017509 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15966 0.83045 0.87585 0.71946 0.92317 1.05102 0.97275 -0.02191 0.24641 0.29518 1.15915 0.83116 0.82861 0.72318 0.96445 0.92229 1.21098 0.15195 0.14656 0.47349 1.15989 0.83012 0.90126 0.77245 0.99377 0.99901 0.87239 0.04525 0.13230 0.25447 1.15908 0.83139 0.81745 0.73634 1.00113 1.01332 1.13209 0.25605 0.28468 0.45112 1.17443 0.81395 0.75848 0.40242 0.91303 0.89471 0.76494 -0.16640 -0.15328 0.20382 1.17428 0.81420 0.72780 0.69991 0.81186 0.90986 0.93250 0.07923 0.17910 0.20896 1.17439 0.81401 0.75268 0.57251 0.95641 0.90340 0.75043 0.23281 0.01216 0.22914 1.17438 0.81409 0.74916 0.54675 0.91396 0.92407 0.77836 0.08171 0.14725 0.25626 1.17442 0.81413 0.75480 0.52118 0.91414 0.92885 0.75811 0.00840 0.10360 0.24902 1.17442 0.81416 0.75509 0.51385 0.92891 0.91047 0.76343 0.15560 -0.02958 0.24516 1.17442 0.81418 0.75485 0.52524 0.90977 0.92746 0.76583 0.00951 0.12018 0.24266 1.17439 0.81400 0.76089 0.40357 0.91176 0.90566 0.78209 -0.19593 -0.18467 0.18203 1.17439 0.81456 0.78073 0.18460 0.84775 0.86125 0.83006 -0.03043 0.12305 0.17639 1.17439 0.81408 0.75182 0.55014 0.90789 0.93043 0.77135 0.06358 0.17177 0.25260 1.17439 0.81404 0.75373 0.56205 0.94882 0.90274 0.75725 0.18548 0.04712 0.22268 1.17442 0.81417 0.75568 0.51699 0.93022 0.90979 0.76517 0.15661 -0.03662 0.23918 1.17442 0.81414 0.75562 0.52229 0.90833 0.93509 0.75983 -0.01537 0.12588 0.23991 1.17434 0.81415 0.76244 0.51046 0.86347 0.93335 0.81371 0.08034 0.19630 0.24656 1.17443 0.81418 0.75666 0.52245 0.91205 0.92541 0.76167 0.04324 0.09664 0.23277 0.50974 0.26766 0.50884 0.28884 0.50854 0.19578 0.51698 0.26507 0.51662 0.26310 0.51692 0.26364 0.51652 0.26096 0.51594 0.26498 0.51160 0.21476 0.51630 0.25892 0.51595 0.25783 0.51363 0.28902 0.51591 0.25645 0.49289 0.23399 0.49374 0.16874 0.49189 0.19798 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.052034 -0.411815 0.039094 -0.682659 0.393893 -0.537696 -0.397959 -0.385987 -0.226639 -0.231512 -0.244105 0.446209 0.237646 -0.388052 -0.368299 -0.225585 -0.220131 -0.395112 -0.239508 0.222599 0.202323 0.295686 0.217949 0.220288 0.219441 0.222513 0.219077 0.273638 0.224779 0.226217 0.197343 0.227640 0.273114 0.337514 0.310130 0.00000 3.30723262e-01 1.93200164e+00 4.41491226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8406 4.9107 1.1222 5.1069 -97.4528 -79.5813 -118.6150 -4.0113 -5.5710 4.6628 1.0969 18.9684 -20.0653 -4.0113 -5.5710 4.6628 26.7870 47.6293 12.4623 -0.8237 16.6417 -3.8980 1.0619 10.7581 24.7736 -11.3903 -7942.5517 -2008.0065 -215.2956 -10.5832 39.0073 13.5493 32.9909 280.8430 -74.1543 -1604.4754 -1644.1246 -449.0412 -29.3154 57.2028 13.2469 0 -799.0860022 8.159E-9 1.052E-5 0.8155151,14.1025219,-14.918037,-2.9822732,-4.1418777,3.4666705 C01 [X(C15H16N4)] 0.3307233 1.9320016 0.4414912 @ 0.000026862 -0.000014199 -0.000018027 -0.000005460 0.000040240 0.000013980 0.000029244 -0.000029898 -0.000011244 -0.000006453 -0.000000616 0.000007471 0.000006338 0.000007943 0.000000502 -0.000031795 0.000010430 -0.000004600 -0.000002391 0.000032815 0.000005177 -0.000008327 -0.000019696 -0.000005408 -0.000006858 -0.000013898 0.000006732 0.000005980 0.000018164 0.000007272 0.000008289 -0.000006390 -0.000011482 -0.000004737 -0.000013925 0.000001479 -0.000009203 0.000004223 0.000019806 0.000004626 -0.000004558 -0.000003383 0.000005854 0.000006092 0.000002850 -0.000001005 0.000003354 -0.000000312 0.000009201 -0.000003000 -0.000003541 -0.000025421 0.000011841 0.000006734 -0.000010126 -0.000001663 0.000000549 -0.000000899 0.000000528 0.000002818 0.000004888 -0.000005616 0.000004813 -0.000000621 -0.000013227 -0.000001527 0.000001656 0.000004826 -0.000001531 0.000001135 0.000004337 -0.000006257 -0.000000109 0.000001748 -0.000001912 -0.000003694 0.000002287 0.000000480 -0.000000571 -0.000000310 0.000000833 -0.000000863 -0.000000121 -0.000000747 -0.000000699 -0.000001368 -0.000000775 -0.000002008 0.000000301 -0.000000762 0.000006921 -0.000004197 0.000003308 0.000000032 -0.000000997 -0.000001075 0.000004034 -0.000008603 -0.000006297 -0.000001909 -0.000004108 0.000005627 0.000008090 -0.000002739 -0.000011553 236.18729999999988 AuxInfo=1/0/N:11,19,9,10,16,17,7,8,14,15,6,18,5,12,13,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s5;s7;s8;s9s10;;s1s2s4;s12;s12;s14;s15;s3s12;s16s17;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000018953 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.18729999999988 0 1 AuxInfo=1/0/N:11,19,9,10,16,17,7,8,14,15,6,18,5,12,13,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s5;s7;s8;s9s10;;s1s2s4;s12;s12;s14;s15;s3s12;s16s17;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10032.inp" -scrdir="/scratch/" chk=000018953-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000018953 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000058 0.000018 0.090169 0.022614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.776115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.5895031523 222 520 222 67 67 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 35 35 35 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 0 236.18729999999988 AuxInfo=1/0/N:11,19,9,10,16,17,7,8,14,15,6,18,5,12,13,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s5;s7;s8;s9s10;;s1s2s4;s12;s12;s14;s15;s3s12;s16s17;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374629 0.000000 2.839457 1.373411 0.000000 2.434910 2.324900 3.592657 0.000000 2.482124 4.817550 5.011105 4.386037 0.000000 1.471123 3.720654 4.277567 2.902201 1.530554 0.000000 2.808060 4.880398 4.679676 5.102598 1.414271 2.566174 0.000000 3.801000 6.140474 6.409860 5.366347 1.417903 2.549357 2.442385 0.000000 4.221827 6.227657 5.878346 6.498647 2.452821 3.864037 1.414519 2.817846 0.000000 4.939750 7.258304 7.332170 6.708038 2.459016 3.854650 2.827126 1.412395 2.443755 0.000000 5.112799 7.299710 7.109165 7.197240 2.843102 4.373528 2.454820 2.449014 1.413884 1.415215 0.000000 5.115122 3.674234 2.429423 5.973341 6.971963 6.532207 6.257284 8.373459 7.149255 9.060894 8.521925 0.000000 1.300743 1.418917 2.428716 1.409756 3.675665 2.396959 4.065705 4.902986 5.473239 6.121791 6.364015 4.855409 0.000000 6.455269 4.797933 3.704061 7.103610 8.376571 7.896105 7.649319 9.782290 8.501092 10.463133 9.888840 1.422646 6.089535 0.000000 5.110435 4.276920 2.904213 6.429394 6.523696 6.393899 5.591101 7.868364 6.266831 8.364018 7.657979 1.425389 5.174438 2.452717 0.000000 7.540594 6.088561 4.889621 8.395953 9.242884 8.939940 8.356586 10.620203 9.028119 11.157834 10.433724 2.462498 7.312967 1.411528 2.831392 0.000000 6.424029 5.682186 4.310367 7.829769 7.603086 7.643460 6.524957 8.888076 6.965793 9.218712 8.350786 2.456581 6.566642 2.822270 1.407643 2.447925 0.000000 4.116109 2.304931 1.318654 4.619271 6.283186 5.572420 5.841147 7.692022 6.951447 8.566828 8.246953 1.468254 3.609101 2.494821 2.528444 3.795776 3.811578 0.000000 7.532648 6.463572 5.137544 8.718684 8.907039 8.834759 7.869606 10.224243 8.348200 10.598919 9.741874 2.845496 7.522244 2.447857 2.453411 1.413855 1.418251 4.313476 0.000000 2.131040 4.198320 4.920112 3.094779 2.152549 1.114974 3.277626 2.807922 4.476669 4.146271 4.830381 7.196012 2.858454 8.506369 7.168379 9.600165 8.434961 6.151039 9.574025 0.000000 2.161185 4.002149 4.687555 2.712135 2.161103 1.118238 3.292522 2.806563 4.488188 4.146275 4.835946 7.004951 2.643070 8.362903 6.902504 9.435419 8.166948 5.990908 9.354554 1.785376 0.000000 2.371099 4.090019 3.706471 4.761733 2.153922 2.738167 1.094232 3.421481 2.199576 3.920962 3.457815 5.177208 3.534016 6.562424 4.542880 7.282944 5.531926 4.806165 6.846110 3.509064 3.530381 0.000000 4.181008 6.454676 6.928825 5.284655 2.183380 2.747130 3.439410 1.098730 3.916563 2.175325 3.441601 9.050536 5.108432 10.451293 8.666614 11.374880 9.759726 8.233150 11.068295 2.735036 2.725462 4.326109 0.000000 4.836875 6.591014 6.021107 7.190645 3.443186 4.741313 2.176898 3.914282 1.096443 3.438369 2.178574 6.924540 6.042085 8.208197 5.891365 8.576513 6.395977 6.952204 7.769713 5.388585 5.402558 2.537197 5.013002 0.000000 5.922611 8.254591 8.390103 7.522887 3.449908 4.726064 3.923428 2.177446 3.439241 1.096315 2.181583 10.151319 7.061068 11.555832 9.448449 12.247757 10.283792 9.638400 11.670937 4.894250 4.890481 5.017186 2.500793 4.347136 0.000000 6.177313 8.318275 8.040760 8.286798 3.939249 5.469664 3.448756 3.443159 2.183073 2.182690 1.096147 9.283677 7.431099 10.617953 8.315705 11.054237 8.867724 9.128009 10.256996 5.904409 5.909361 4.369360 4.346909 2.513741 2.515518 0.000000 6.791968 4.870390 4.016799 7.109856 8.903825 8.257106 8.307446 10.319442 9.263209 11.104369 10.630299 2.183491 6.248111 1.097791 3.448031 2.177046 3.920061 2.701548 3.441413 8.782452 8.689350 7.226038 10.907369 9.053736 12.192062 11.415258 0.000000 4.288970 3.894215 2.576515 5.842868 5.495482 5.472449 4.540371 6.816225 5.221562 7.289921 6.599411 2.171899 4.536161 3.437457 1.094783 3.926021 2.186590 2.735530 3.453113 6.304539 5.982450 3.517627 7.635876 4.903805 8.370569 7.280541 4.342428 0.000000 8.546942 6.973304 5.847279 9.276811 10.311110 9.966076 9.437199 11.695095 10.107268 12.243610 11.515329 3.452993 8.252441 2.175777 3.927221 1.095830 3.442818 4.669427 2.179772 10.593960 10.456243 8.359534 12.437321 9.638449 13.334675 12.125762 2.503509 5.021829 0.000000 6.739490 6.339751 4.976929 8.356392 7.570901 7.823686 6.379191 8.765209 6.603641 8.932362 7.946803 3.448147 7.055150 3.918235 2.170754 3.440457 1.095965 4.696103 2.181006 8.659742 8.352037 5.483432 9.702654 5.910620 9.964141 8.348792 5.016025 2.519746 4.348127 0.000000 4.715198 2.564258 2.128593 4.732155 7.047758 6.161096 6.744584 8.442026 7.920808 9.409188 9.182906 2.202925 3.972046 2.674227 3.499145 4.083530 4.658937 1.110886 4.899332 6.615715 6.530818 5.740164 8.887917 7.977541 10.463881 10.099206 2.407174 3.831458 4.762380 5.626530 0.000000 8.533386 7.548564 6.212801 9.790668 9.770358 9.796749 8.659920 11.048802 9.007471 11.325269 10.381006 3.941221 8.579270 3.441538 3.444924 2.181255 2.185170 5.409188 1.095728 10.550689 10.325052 7.674193 11.934212 8.332962 12.379699 10.807727 4.347020 4.359771 2.513632 2.513661 5.975045 0.000000 3.222646 1.031578 2.099245 2.492327 5.697805 4.477688 5.848464 6.978241 7.210911 8.154536 8.259734 4.001083 2.101689 4.891116 4.871615 6.265585 6.244957 2.534127 6.846478 4.784390 4.699949 5.072615 7.197097 7.583601 9.125272 9.290937 4.729034 4.671861 7.039271 7.011450 2.322274 7.942173 0.000000 2.712488 3.257292 4.474822 1.016300 4.166203 2.652918 5.124745 4.929979 6.477562 6.324746 6.994236 6.888617 2.100474 8.054626 7.256425 9.330030 8.646695 5.561081 9.597159 2.596216 2.327648 4.989545 4.667083 7.285513 7.040542 8.087423 8.083146 6.589185 10.229501 9.106056 5.702710 10.658654 3.447091 0.000000 3.289814 2.541789 3.810261 1.018539 5.261098 3.822266 5.923822 6.224400 7.305634 7.551570 8.027050 6.047053 2.120088 7.074310 6.626239 8.393012 8.014719 4.669432 8.811341 4.085793 3.471211 5.526951 6.116859 7.956442 8.352776 9.105999 6.988207 6.140411 9.219282 8.605812 4.640543 9.887799 2.461382 1.742315 0.000000 C15H16N4 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 0 236.18729999999988 AuxInfo=1/0/N:11,19,9,10,16,17,7,8,14,15,6,18,5,12,13,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:35N2NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s5;s7;s8;s9s10;;s1s2s4;s12;s12;s14;s15;s3s12;s16s17;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5517927 0.1570696 0.1230660 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= 10731 NPrTT= 55062 LenC2= 8981 LenP2D= 28435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.01D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -798.771848208401 -798.772662567120 -0.000814358719 -798.976870115392 -0.204207548272 -799.014415162060 -0.037545046668 -799.082673113980 -0.068257951920 -799.085433375418 -0.002760261438 -799.085872194301 -0.000438818883 -799.085977868050 -0.000105673749 -799.085994847016 -0.000016978966 -799.085991455516 0.000003391501 -799.085991329240 0.000000126276 -799.085991685635 -0.000000356396 -799.085991728514 -0.000000042879 -799.085991755828 -0.000000027314 -799.085991758971 -0.000000003144 -799.085991759015 -0.000000000044 -799.085991759038 -0.000000000023 -799.085991759 17 7.950418524155e+02 -4.303999414473e+03 1.487282067146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923009. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 7.73D+02 1.95D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.36D+02 2.60D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 8.98D-01 1.04D-01. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.85D-04 1.48D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 8.11D-08 3.28D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 8.77D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.36D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 508 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.000 -29.697 238.602 -10.146 -3.563 83.636 558.144 -70.813 470.071 -27.960 -6.942 131.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2211.800S 2017-04-25T01:06:48.000+02:00 -14.05674 -14.03769 -14.02310 -13.96802 -10.00302 -9.93413 -9.92540 -9.91599 -9.90533 -9.90449 -9.90340 -9.90232 -9.89899 -9.89774 -9.89257 -9.89094 -9.88997 -9.88900 -9.87993 -0.94590 -0.87425 -0.80094 -0.78151 -0.75976 -0.75348 -0.68620 -0.67738 -0.67040 -0.65620 -0.61476 -0.59413 -0.55062 -0.53980 -0.53359 -0.52859 -0.50618 -0.50062 -0.48389 -0.45921 -0.45169 -0.44243 -0.42236 -0.40750 -0.39889 -0.38972 -0.38546 -0.37404 -0.36868 -0.36758 -0.36535 -0.35410 -0.35176 -0.33051 -0.30858 -0.30587 -0.29705 -0.29591 -0.28747 -0.28216 -0.24770 -0.23085 -0.22308 -0.21216 -0.20765 -0.20176 -0.19404 -0.17858 -0.07240 -0.03340 -0.02455 -0.01751 0.00004 0.01330 0.03595 0.06130 0.09410 0.10158 0.10811 0.10895 0.10987 0.11115 0.12257 0.12553 0.13432 0.13573 0.14451 0.14973 0.15616 0.16462 0.16588 0.17954 0.19385 0.20266 0.20774 0.21141 0.21928 0.22307 0.22778 0.23298 0.24236 0.25744 0.26284 0.26671 0.27064 0.27647 0.28091 0.29517 0.29628 0.30284 0.31016 0.32157 0.33505 0.33880 0.34229 0.34887 0.35095 0.35313 0.36702 0.36962 0.37041 0.37482 0.37945 0.38493 0.39245 0.40209 0.40471 0.40893 0.41134 0.41226 0.41939 0.41976 0.42327 0.42699 0.43072 0.43867 0.44552 0.45185 0.45920 0.46702 0.47117 0.48370 0.48842 0.49575 0.50680 0.51064 0.52537 0.54735 0.56769 0.58539 0.59778 0.60117 0.61694 0.62704 0.63164 0.63500 0.64161 0.64737 0.66769 0.67729 0.68567 0.70689 0.71492 0.73361 0.74107 0.76811 0.78948 0.81288 0.82974 0.87172 0.87755 0.90428 0.91136 0.92026 0.92314 0.93883 0.95241 0.95635 0.98008 0.99289 1.01351 1.02375 1.04766 1.05599 1.06320 1.07826 1.09675 1.11416 1.12551 1.13816 1.17118 1.18884 1.20346 1.25589 1.26375 1.28371 1.32392 1.33461 1.36913 1.41518 1.47917 1.48538 1.50483 1.54392 22.29014 22.33196 22.40814 22.51720 22.54939 22.55819 22.57262 22.60125 22.62572 22.66364 22.67755 22.68826 22.69977 22.77700 22.79569 31.41291 31.47085 31.53690 31.56122 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.052067 -0.411941 0.039108 -0.682736 0.393927 -0.537832 -0.397950 -0.385974 -0.226596 -0.231528 -0.244114 0.446167 0.237892 -0.388057 -0.368257 -0.225555 -0.220144 -0.395056 -0.239496 0.222633 0.202349 0.295625 0.217938 0.220276 0.219457 0.222518 0.219078 0.273628 0.224764 0.226219 0.197310 0.227636 0.273114 0.337521 0.310142 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 N N N N C C C C C C C C C C C C C C C -0.052067 -0.138826 0.039108 -0.035073 0.393927 -0.112849 -0.102325 -0.168036 -0.006320 -0.012071 -0.021596 0.446167 0.237892 -0.168979 -0.094628 -0.000792 0.006075 -0.197746 -0.011860 0.00000 2.52425839e-01 1.96620994e+00 3.27716869e-01 3.10999566e+02 -2.96966348e+01 2.38601945e+02 -1.01462224e+01 -3.56259209e+00 8.36358416e+01 -5.4520 -2.0925 -0.0009 -0.0007 -0.0003 4.5447 16.3415 24.3448 27.3856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1183 24.3381 27.3574 47.6268 59.9722 88.3152 126.3316 175.1149 195.2992 220.8950 224.3005 246.9139 263.0841 302.4358 344.3814 392.3898 405.5407 406.5127 437.6477 451.6517 463.7796 495.2400 514.6029 563.1433 578.9292 614.0340 615.8640 626.4098 662.0712 676.2363 699.4271 705.2546 737.2530 769.8242 804.1289 839.5954 852.4687 857.3314 903.3923 908.5484 913.5266 939.5794 979.0303 980.5558 984.7602 986.8214 989.0304 1001.3363 1013.1546 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