Gaussian 09 GINC-KIMIK2033 CBGUSER 000005374 EM64L-G09RevD.01 14-Apr-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 194.19209999999993 0 1 AuxInfo=1/0/N:14,13,8,7,11,6,5,10,9,12,4,3,2,1/CRV:1.3,2.3,8.3,9.3,10.3,12.2/rA:29SNN2NCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s1s7;s3s8s9;s2;s1s3s4;s11;s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s4;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14921.inp" -scrdir="/scratch/" chk=000005374.chk nprocshared=4 mem=7GB #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 000005374 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 32 14 14 14 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 13 13 14 14 9 12 5 6 11 10 12 12 26 27 7 15 16 8 17 18 9 19 20 10 21 22 10 13 23 24 14 25 28 29 1.7104 1.714 1.4777 1.4777 1.4694 1.384 1.3139 1.3595 1.0146 1.0148 1.5348 1.0985 1.0985 1.5339 1.0987 1.0945 1.4901 1.0975 1.0974 1.4877 1.0976 1.0972 1.3814 1.4977 1.0983 1.0976 1.3379 1.0874 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 10 12 12 26 2 2 2 7 7 15 2 2 2 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 1 1 7 3 3 8 2 2 2 13 13 23 1 1 3 11 11 14 13 13 28 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 12 6 11 11 12 26 27 27 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 10 10 8 9 9 13 23 24 23 24 24 3 4 4 14 25 25 28 29 29 89.2485 113.1908 109.0521 109.0246 109.1139 121.7811 121.7858 116.4331 114.2043 108.4066 111.0585 105.4192 110.9102 106.3513 114.1194 110.7576 111.2291 110.6569 103.4861 106.0853 112.4167 110.1136 108.1672 109.4869 110.1808 106.2857 113.4453 108.3646 110.2753 108.6399 109.5712 106.2728 122.4034 109.929 127.6674 119.5171 115.3399 125.1428 111.6175 110.7806 109.6638 110.9387 106.7201 106.9223 116.3686 119.3302 124.3012 123.981 117.5383 118.4765 120.4157 121.5613 118.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 12 12 10 10 26 26 27 27 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 5 5 19 19 20 20 6 6 21 21 22 22 1 1 7 7 2 2 23 23 24 24 11 11 25 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 9 9 12 12 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 7 10 3 4 7 15 16 7 15 16 8 17 18 8 17 18 13 23 24 13 23 24 8 9 1 4 1 3 1 3 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 10 1 10 1 10 3 9 3 9 3 9 3 8 3 8 14 25 14 25 14 25 28 29 28 29 179.9471 0.0759 -0.1004 179.8401 -76.4205 166.398 49.9059 162.0371 44.8555 -71.6365 76.0185 -49.6463 -167.3634 -162.4236 71.9116 -45.8055 -175.964 59.874 -57.9145 59.9965 -64.1655 178.046 -179.8973 -0.0278 0.0908 -179.8465 -179.9383 -0.0028 0.0059 179.9414 73.7274 -48.6413 -164.3936 -167.3849 70.2465 -45.5059 -52.6763 -175.0449 69.2028 -74.3422 164.9244 48.9871 51.3756 -69.3578 174.7049 164.6364 43.903 -72.0343 128.082 -52.071 -109.1958 70.6512 7.3546 -172.7984 -127.6116 52.5326 -7.0336 173.1106 108.6738 -71.1819 -0.044 179.8171 -179.9066 -0.0455 -120.7994 59.9611 3.2736 -175.9658 119.4002 -59.8392 -179.6531 0.4549 -0.4202 179.6877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 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= 7021 NPrTT= 34791 LenC2= 6425 LenP2D= 21366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.06D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00471 0.00685 0.00818 0.01051 0.01260 0.01391 0.01702 0.01887 0.02085 0.02205 0.02227 0.02237 0.02658 0.02917 0.02985 0.03267 0.04105 0.04641 0.04750 0.05197 0.05354 0.05537 0.06028 0.06153 0.06603 0.08525 0.08649 0.09559 0.09634 0.09752 0.09816 0.09913 0.10830 0.13121 0.13433 0.14342 0.14470 0.15677 0.15967 0.16002 0.16032 0.16242 0.19983 0.20846 0.21856 0.22594 0.23336 0.24019 0.24675 0.25234 0.27981 0.28328 0.29050 0.32461 0.32520 0.32634 0.33627 0.33838 0.33868 0.33910 0.33945 0.33961 0.33971 0.33992 0.34008 0.34330 0.34722 0.35029 0.35412 0.35473 0.35915 0.37041 0.37341 0.45191 0.45216 0.45658 0.48647 0.54319 0.58406 0.64213 RFO step: Lambda=-9.79939136D-08. 1 2 3 0.00146458 0.00000103 0.00000000 0.00000046 0.00000016 0.00000016 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 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 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 3.46253 3.48948 2.80681 2.81388 2.81675 2.66830 2.49992 2.60630 1.92220 1.91724 2.93011 2.09163 2.11513 2.91999 2.11548 2.08845 2.84819 2.09597 2.09046 2.85864 2.08791 2.09383 2.61479 2.86423 2.11542 2.09614 2.56325 2.07873 2.07067 2.07427 1.51484 1.99061 1.95286 1.94673 1.95601 2.05791 2.13029 2.09496 1.99120 1.87165 1.95001 1.87319 1.89723 1.87546 1.99917 1.93625 1.86484 1.90466 1.88057 1.87309 1.99339 1.87897 1.88008 1.92477 1.91630 1.86540 2.01135 1.89728 1.88146 1.86965 1.92542 1.87416 2.12075 1.92024 2.24181 2.07933 2.03414 2.16967 1.95713 1.96883 1.86758 1.91236 1.88994 1.86345 1.99954 2.10234 2.18129 2.18103 2.00173 2.10019 2.12286 2.12160 2.03872 3.11446 0.00033 0.00295 3.13798 -1.31040 2.90104 0.85028 2.74258 0.67083 -1.37993 1.31725 -0.84848 -2.88484 -2.73260 1.38486 -0.65150 -2.84401 1.26997 -0.77416 1.18574 -0.98346 -3.02759 -3.12583 0.00578 -0.00535 -3.14003 -3.13866 -0.00435 0.01041 -3.13847 1.24641 -0.89719 -2.90321 -2.96591 1.17367 -0.83235 -0.94245 -3.08605 1.19111 -1.26817 2.91681 0.89046 0.91428 -1.18393 3.07290 2.94277 0.84456 -1.18180 2.29021 -0.88433 -1.87447 1.23418 0.17659 -2.99795 -2.28161 0.87080 -0.16832 2.98408 1.86633 -1.26444 -0.00341 3.12763 -3.11511 0.01593 -2.33558 0.82918 -0.13532 3.02944 1.89101 -1.22742 -3.09732 0.03993 0.01989 -3.12605 0.00015 0.00001 0.00001 0.00002 0.00004 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00063 0.00024 0.00014 0.00002 0.00021 0.00015 0.00004 0.00003 0.00001 -0.00004 -0.00008 -0.00003 -0.00001 -0.00011 0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00016 -0.00010 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00007 -0.00009 -0.00011 -0.00005 0.00002 -0.00050 0.00010 0.00039 0.00006 0.00002 -0.00008 -0.00010 0.00002 0.00006 -0.00004 -0.00001 0.00002 0.00006 -0.00003 0.00000 0.00011 0.00008 -0.00014 -0.00001 0.00000 -0.00006 0.00012 0.00003 0.00005 -0.00012 -0.00006 -0.00004 -0.00017 -0.00009 0.00024 -0.00030 0.00013 0.00017 -0.00004 -0.00007 -0.00003 0.00004 0.00003 0.00007 0.00001 0.00020 -0.00021 -0.00009 0.00006 0.00004 0.00012 -0.00008 -0.00004 -0.00071 -0.00007 0.00008 -0.00007 -0.00017 -0.00011 -0.00016 0.00006 0.00013 0.00008 0.00043 0.00039 0.00038 0.00016 0.00012 0.00011 -0.00016 -0.00013 -0.00016 0.00010 0.00012 0.00009 0.00024 -0.00001 -0.00006 0.00009 0.00023 0.00007 0.00042 0.00026 -0.00058 -0.00070 -0.00060 -0.00057 -0.00070 -0.00060 -0.00054 -0.00066 -0.00057 0.00029 0.00034 0.00034 0.00029 0.00034 0.00034 0.00030 0.00036 0.00035 0.00117 0.00039 0.00134 0.00057 0.00127 0.00049 -0.00117 -0.00090 -0.00114 -0.00087 -0.00128 -0.00101 0.00006 -0.00020 0.00077 0.00050 0.00073 0.00050 0.00065 0.00041 0.00077 0.00054 -0.00033 -0.00012 -0.00008 0.00013 0.00020 -0.00009 -0.00006 0.00002 0.00002 -0.00005 -0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 0.00004 0.00001 -0.00003 0.00000 0.00004 -0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00006 -0.00009 -0.00008 -0.00004 0.00001 0.00014 -0.00005 -0.00010 -0.00001 -0.00007 -0.00001 0.00002 0.00006 0.00000 0.00005 -0.00005 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00005 -0.00001 -0.00002 -0.00005 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00006 -0.00004 -0.00022 -0.00002 0.00024 -0.00007 -0.00001 0.00008 -0.00005 -0.00005 -0.00005 0.00007 0.00007 0.00002 0.00008 -0.00012 0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00023 -0.00003 0.00006 -0.00011 -0.00029 -0.00026 -0.00022 -0.00008 -0.00005 -0.00001 0.00037 0.00035 0.00037 0.00014 0.00013 0.00014 0.00034 0.00033 0.00037 0.00056 0.00056 0.00060 0.00008 0.00004 -0.00007 0.00011 0.00024 0.00005 0.00044 0.00025 -0.00030 -0.00033 -0.00036 -0.00038 -0.00041 -0.00044 -0.00034 -0.00036 -0.00039 0.00029 0.00023 0.00026 0.00027 0.00021 0.00023 0.00026 0.00020 0.00022 0.00062 0.00038 0.00069 0.00045 0.00065 0.00041 -0.00068 -0.00064 -0.00061 -0.00057 -0.00068 -0.00065 0.00000 -0.00004 0.00022 0.00019 0.00025 0.00045 0.00019 0.00039 0.00029 0.00049 0.00037 -0.00013 0.00015 -0.00034 0.00083 0.00015 0.00008 0.00004 0.00023 0.00010 -0.00003 0.00000 0.00002 -0.00004 -0.00008 -0.00003 -0.00005 -0.00011 -0.00004 -0.00002 -0.00010 0.00000 0.00000 0.00007 0.00000 -0.00002 -0.00015 -0.00006 -0.00008 -0.00004 -0.00001 -0.00004 -0.00002 -0.00001 -0.00012 -0.00017 -0.00020 -0.00009 0.00003 -0.00035 0.00006 0.00029 0.00005 -0.00004 -0.00008 -0.00008 0.00009 0.00007 0.00001 -0.00006 0.00005 0.00007 -0.00007 0.00000 0.00014 0.00013 -0.00015 -0.00003 -0.00005 -0.00005 0.00016 0.00005 0.00007 -0.00011 -0.00012 -0.00007 -0.00039 -0.00011 0.00048 -0.00037 0.00012 0.00025 -0.00009 -0.00012 -0.00008 0.00011 0.00011 0.00009 0.00009 0.00008 -0.00017 -0.00008 0.00008 0.00000 0.00011 -0.00007 -0.00004 -0.00094 -0.00010 0.00013 -0.00018 -0.00046 -0.00037 -0.00037 -0.00002 0.00008 0.00007 0.00080 0.00074 0.00075 0.00030 0.00025 0.00026 0.00019 0.00020 0.00021 0.00066 0.00068 0.00069 0.00032 0.00004 -0.00012 0.00020 0.00047 0.00012 0.00086 0.00051 -0.00088 -0.00103 -0.00096 -0.00096 -0.00111 -0.00104 -0.00088 -0.00103 -0.00096 0.00058 0.00057 0.00059 0.00056 0.00055 0.00057 0.00056 0.00055 0.00057 0.00179 0.00077 0.00203 0.00101 0.00193 0.00091 -0.00185 -0.00154 -0.00175 -0.00144 -0.00196 -0.00166 0.00006 -0.00024 0.00099 0.00069 0.00098 0.00095 0.00084 0.00080 0.00106 0.00103 0.00003 -0.00025 0.00007 -0.00021 3.46336 3.48963 2.80690 2.81392 2.81698 2.66840 2.49989 2.60630 1.92221 1.91720 2.93003 2.09160 2.11509 2.91988 2.11544 2.08842 2.84809 2.09596 2.09046 2.85872 2.08791 2.09381 2.61464 2.86416 2.11533 2.09610 2.56324 2.07869 2.07065 2.07426 1.51471 1.99044 1.95267 1.94665 1.95604 2.05755 2.13035 2.09525 1.99125 1.87160 1.94993 1.87311 1.89731 1.87553 1.99918 1.93619 1.86489 1.90473 1.88051 1.87309 1.99353 1.87910 1.87993 1.92474 1.91625 1.86536 2.01152 1.89734 1.88153 1.86954 1.92530 1.87409 2.12036 1.92013 2.24229 2.07896 2.03426 2.16992 1.95704 1.96871 1.86750 1.91248 1.89005 1.86354 1.99963 2.10241 2.18112 2.18096 2.00181 2.10018 2.12297 2.12152 2.03868 3.11352 0.00022 0.00308 3.13780 -1.31087 2.90067 0.84991 2.74256 0.67091 -1.37986 1.31804 -0.84773 -2.88409 -2.73229 1.38511 -0.65124 -2.84382 1.27018 -0.77394 1.18640 -0.98279 -3.02690 -3.12551 0.00582 -0.00547 -3.13983 -3.13819 -0.00423 0.01127 -3.13795 1.24553 -0.89822 -2.90417 -2.96686 1.17257 -0.83338 -0.94332 -3.08708 1.19016 -1.26759 2.91738 0.89105 0.91484 -1.18338 3.07348 2.94333 0.84511 -1.18122 2.29200 -0.88356 -1.87244 1.23519 0.17851 -2.99704 -2.28345 0.86926 -0.17008 2.98264 1.86437 -1.26610 -0.00334 3.12739 -3.11411 0.01662 -2.33460 0.83012 -0.13448 3.03025 1.89207 -1.22639 -3.09729 0.03968 0.01996 -3.12626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000017 0.006892 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.714781e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 13 13 14 14 9 12 5 6 11 10 12 12 26 27 7 15 16 8 17 18 9 19 20 10 21 22 10 13 23 24 14 25 28 29 1.8323 1.8466 1.4853 1.489 1.4906 1.412 1.3229 1.3792 1.0172 1.0146 1.5505 1.1068 1.1193 1.5452 1.1195 1.1052 1.5072 1.1091 1.1062 1.5127 1.1049 1.108 1.3837 1.5157 1.1194 1.1092 1.3564 1.1 1.0958 1.0977 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 6 10 12 12 26 2 2 2 7 7 15 2 2 2 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 1 1 7 3 3 8 2 2 2 13 13 23 1 1 3 11 11 14 13 13 28 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 12 6 11 11 12 26 27 27 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 10 10 8 9 9 13 23 24 23 24 24 3 4 4 14 25 25 28 29 29 86.7937 114.0537 111.8908 111.5397 112.071 117.9093 122.0569 120.0324 114.0873 107.2374 111.7276 107.3258 108.703 107.4562 114.5437 110.9391 106.8475 109.1289 107.749 107.3201 114.213 107.657 107.7208 110.281 109.7958 106.8798 115.242 108.7063 107.7996 107.123 110.3182 107.3817 121.5101 110.0216 128.4462 119.1369 116.5477 124.3127 112.1351 112.8059 107.0044 109.5704 108.2855 106.7677 114.5651 120.455 124.9787 124.964 114.6909 120.3319 121.6312 121.5586 116.8098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 12 12 10 10 26 26 27 27 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 5 5 19 19 20 20 6 6 21 21 22 22 1 1 7 7 2 2 23 23 24 24 11 11 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 9 9 12 12 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 7 10 3 4 7 15 16 7 15 16 8 17 18 8 17 18 13 23 24 13 23 24 8 9 1 4 1 3 1 3 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 10 1 10 1 10 3 9 3 9 3 9 3 8 3 8 14 25 14 25 14 25 28 29 28 178.4452 0.0187 0.1689 179.7928 -75.0805 166.2174 48.7175 157.1381 38.436 -79.0639 75.4726 -48.6143 -165.2892 -156.5662 79.3469 -37.328 -162.9498 72.7642 -44.3559 67.9378 -56.3483 -173.4683 -179.0967 0.3311 -0.3063 -179.9106 -179.8319 -0.2494 0.5966 -179.8208 71.4141 -51.4053 -166.3418 -169.9341 67.2465 -47.6899 -53.9983 -176.8177 68.2458 -72.6606 167.121 51.0194 52.3844 -67.834 176.0644 168.6081 48.3897 -67.7119 131.2195 -50.6682 -107.3991 70.7132 10.1177 -171.77 -130.7264 49.8932 -9.6443 170.9754 106.9331 -72.4473 -0.1952 179.1997 -178.4824 0.9126 -133.8189 47.5083 -7.753 173.5742 108.3468 -70.326 -177.4635 2.2876 1.1393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.19209999999993 AuxInfo=1/0/N:14,13,8,7,11,6,5,10,9,12,4,3,2,1/CRV:1.3,2.3,8.3,9.3,10.3,12.2/rA:29SNN2NCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s1s7;s3s8s9;s2;s1s3s4;s11;s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s4;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.821616 0.000000 2.581593 4.512413 0.000000 2.658771 6.569607 2.363861 0.000000 3.946872 1.477671 4.416990 6.083702 0.000000 4.683334 1.477718 3.636890 5.858699 2.467170 0.000000 2.806683 2.529595 3.771785 5.173377 1.534815 3.184604 0.000000 3.991763 2.527612 2.481422 4.822691 3.178478 1.533858 3.148564 0.000000 1.710384 3.164127 2.336757 3.733868 2.514049 3.113282 1.490129 2.547045 0.000000 2.538608 3.184176 1.384013 3.510833 3.134554 2.526193 2.577731 1.487663 1.381440 0.000000 6.141190 1.469382 5.835703 7.883972 2.400024 2.399653 3.778643 3.777798 4.549424 4.567670 0.000000 1.714024 5.231158 1.313885 1.359517 4.770527 4.600421 3.874923 3.594384 2.405491 2.198333 6.572876 0.000000 7.225759 2.454331 6.475953 8.702398 3.746590 2.865173 4.952858 4.135409 5.562672 5.280346 1.497710 7.411514 0.000000 8.091908 3.523557 7.091591 9.319018 4.769203 3.520000 6.046513 4.832144 6.487030 6.040971 2.504637 8.099664 1.337944 0.000000 4.697736 2.101277 5.467244 7.021107 1.098519 3.387426 2.111624 4.189181 3.406287 4.180252 2.504445 5.726706 3.916624 5.008315 0.000000 3.892602 2.134667 4.384596 5.874036 1.098522 2.669450 2.183096 3.505024 2.731687 3.293927 2.759514 4.650238 4.149338 4.938281 1.758681 0.000000 4.613401 2.131138 3.619833 5.644636 2.662897 1.098737 3.506065 2.179219 3.271916 2.735871 2.757393 4.477308 3.399879 3.787097 3.610140 2.392014 0.000000 5.706955 2.133725 4.351992 6.651888 3.409044 1.094474 4.201193 2.081730 4.144973 3.386157 2.555636 5.452453 2.402970 2.805041 4.193657 3.632184 1.752561 0.000000 3.438971 2.717260 4.192719 5.695446 2.172218 3.496932 1.097456 3.283177 2.125082 2.967932 3.974928 4.401581 4.952441 6.159288 2.510900 3.087362 4.097641 4.365294 0.000000 2.820219 3.431475 4.455717 5.428739 2.147148 4.189450 1.097399 4.206204 2.133788 3.442580 4.490427 4.253628 5.787870 6.885312 2.316397 2.555185 4.364968 5.224201 1.756177 0.000000 4.615824 3.432976 2.529445 4.855069 4.184370 2.149035 4.205144 1.097616 3.409792 2.112274 4.494785 3.815405 4.605142 5.051076 5.211408 4.364470 2.554916 2.275545 4.358938 5.235144 0.000000 4.423236 2.719620 3.123016 5.384224 3.494551 2.173209 3.281856 1.097163 2.935274 2.123774 3.979461 4.159789 4.172064 5.024311 4.354942 4.099309 3.085614 2.494411 3.039751 4.358245 1.755967 0.000000 6.252884 2.123766 5.984721 7.906667 2.654744 2.689761 4.160352 4.187024 4.803944 4.830536 1.098268 6.659727 2.150580 2.640029 2.796972 2.558035 2.591501 2.897197 4.603800 4.760122 4.804356 4.631873 0.000000 6.547422 2.109283 6.588656 8.539578 2.621599 3.360090 3.942129 4.602404 5.000288 5.259933 1.097556 7.207735 2.096093 3.168742 2.245057 3.126633 3.748371 3.586548 4.022813 4.469846 5.423748 4.656017 1.764242 0.000000 7.510974 2.817399 6.734253 9.009008 4.162992 3.314743 5.146059 4.290464 5.805224 5.510976 2.220695 7.700012 1.087391 2.088030 4.279782 4.782451 4.088282 2.810023 4.909254 6.015115 4.776669 4.044442 3.111449 2.526068 0.000000 3.609205 7.086814 2.643728 1.014602 6.766514 6.202431 5.951801 5.099732 4.472357 3.972444 8.374116 2.081024 9.064773 9.581231 7.758818 6.543544 5.973850 6.873725 6.433096 6.312707 4.910880 5.676686 8.385558 9.112736 9.366536 0.000000 2.805697 7.212911 3.276463 1.014804 6.553943 6.636027 5.554568 5.670193 4.219707 4.275014 8.520595 2.081238 9.442380 10.104295 7.407855 6.310767 6.390321 7.494880 6.105478 5.616892 5.798884 6.201415 8.514803 9.099804 9.762239 1.725087 0.000000 8.948921 4.403887 7.760465 10.045551 5.736267 4.295664 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74099 1.22742 0.97673 1.00751 1.08633 0.79767 1.79596 1.79728 1.80656 0.21026 0.20994 0.20914 0.68076 0.69964 0.81057 0.36004 0.43778 0.81828 1.15943 0.83082 0.83596 0.75858 0.89700 0.90646 1.20667 0.03889 0.02360 0.39950 1.15967 0.83040 0.88110 0.71277 0.91527 1.11699 0.92902 -0.05485 0.28016 0.27272 1.15899 0.83144 0.81580 0.70327 0.97291 0.99110 1.21068 0.18689 0.18642 0.51556 1.17431 0.81416 0.73453 0.61987 0.87752 0.86483 0.90171 0.07399 0.11775 0.18828 1.17428 0.81416 0.73166 0.63101 0.91295 0.82795 0.91312 0.11626 0.08338 0.18136 1.17421 0.81415 0.72379 0.64343 0.87325 0.90120 0.92567 0.05225 0.18981 0.17034 1.17419 0.81413 0.72527 0.63690 0.87193 0.92468 0.91291 0.07170 0.19538 0.16764 1.17424 0.81396 0.73545 0.64525 0.83881 0.92489 0.88993 -0.00145 0.07074 0.31325 1.17434 0.81398 0.76385 0.29262 0.88319 0.88434 0.82712 -0.12542 -0.02603 0.16755 1.17428 0.81412 0.73722 0.63114 0.81850 0.93243 0.91734 0.04496 0.18745 0.17933 1.17430 0.81414 0.77876 0.37848 0.88538 0.87856 0.85715 0.04731 0.23329 0.22388 1.17447 0.81402 0.76320 0.44634 0.81022 0.84112 0.93545 0.13577 0.08476 0.07891 1.17443 0.81423 0.75713 0.56354 0.83245 0.86086 0.93428 0.23584 0.20067 0.21285 0.52093 0.26986 0.51833 0.27723 0.51856 0.27747 0.51944 0.23987 0.51137 0.25116 0.51614 0.28307 0.51322 0.26437 0.51269 0.25738 0.51987 0.29023 0.51775 0.25661 0.51925 0.23996 0.48867 0.18107 0.49455 0.18886 0.51817 0.26084 0.51837 0.25354 1.1984 0.8908 -1.2083 1.9209 -73.4406 -88.9409 -92.0212 -0.4730 -3.8263 0.1371 11.3603 -4.1400 -7.2203 -0.4730 -3.8263 0.1371 101.8397 -17.0581 10.8264 -18.4484 -38.3803 -20.9278 -21.5635 -10.0247 2.6496 5.5429 -3680.8855 -809.9063 -224.3640 -157.1784 -182.4320 -105.0655 10.2138 16.7815 8.3940 -803.5365 -764.4980 -182.7336 19.8243 -7.9865 -18.2700 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 0 194.19209999999993 AuxInfo=1/0/N:14,13,8,7,11,6,5,10,9,12,4,3,2,1/CRV:1.3,2.3,8.3,9.3,10.3,12.2/rA:29SNN2NCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s1s7;s3s8s9;s2;s1s3s4;s11;s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s4;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.985777 0.000000 2.681583 4.601706 0.000000 2.809560 6.745125 2.396695 0.000000 4.118985 1.485301 4.528560 6.310096 0.000000 4.856363 1.489041 3.728093 6.014576 2.495253 0.000000 2.918159 2.547581 3.831935 5.346382 1.550545 3.207395 0.000000 4.126460 2.552714 2.522323 4.906374 3.216540 1.545191 3.174381 0.000000 1.832290 3.200002 2.377984 3.883186 2.567638 3.148626 1.507197 2.561794 0.000000 2.647251 3.239072 1.412006 3.596960 3.201937 2.582545 2.603780 1.512727 1.383689 0.000000 6.380594 1.490560 5.994631 8.149972 2.465515 2.463489 3.830690 3.827073 4.642656 4.676886 0.000000 1.846551 5.387396 1.322899 1.379194 4.964652 4.743245 4.015035 3.672536 2.527559 2.268832 6.810398 0.000000 7.448579 2.494309 6.666603 8.973294 3.796173 3.038453 4.947350 4.226613 5.634402 5.407740 1.515683 7.653107 0.000000 8.557585 3.662811 7.551007 9.880851 4.949846 3.875569 6.189564 5.119269 6.765618 6.398007 2.548228 8.611764 1.356415 0.000000 4.885050 2.098942 5.589041 7.275375 1.106844 3.408214 2.156730 4.228492 3.479617 4.256222 2.520361 5.941745 3.879591 5.047394 0.000000 4.054648 2.165590 4.499842 6.110573 1.119280 2.710596 2.184032 3.541481 2.772911 3.355754 2.911584 4.846972 4.341308 5.306921 1.794758 0.000000 4.783959 2.159138 3.716913 5.814944 2.698196 1.119463 3.524648 2.185061 3.303222 2.786238 2.900920 4.627033 3.707802 4.343672 3.646418 2.428937 0.000000 5.911926 2.095831 4.504888 6.853128 3.400669 1.105158 4.218861 2.156422 4.204452 3.491474 2.502472 5.639367 2.521410 3.096024 4.154723 3.649528 1.791987 0.000000 3.551482 2.717267 4.264488 5.863826 2.162787 3.519098 1.109139 3.329278 2.158872 3.014216 3.953747 4.542145 4.824987 6.145104 2.506572 3.085849 4.123464 4.376946 0.000000 2.895680 3.455885 4.512192 5.614223 2.161502 4.215810 1.106223 4.235762 2.150511 3.465555 4.557391 4.393108 5.790872 7.030128 2.375375 2.539983 4.380169 5.241931 1.779452 0.000000 4.726911 3.469034 2.539016 4.881205 4.224613 2.168742 4.229718 1.104873 3.414508 2.119734 4.563533 3.843377 4.766373 5.435089 5.254062 4.396365 2.552469 2.396208 4.413793 5.258971 0.000000 4.572220 2.722493 3.166907 5.471510 3.526675 2.159171 3.327053 1.108006 2.972940 2.163336 3.951738 4.245932 4.103102 5.094615 4.383350 4.136859 3.086051 2.512072 3.102261 4.415201 1.783214 0.000000 6.675902 2.183670 6.251046 8.328859 2.874573 2.739675 4.374469 4.260054 5.048287 5.039663 1.119430 7.045336 2.164969 2.672581 2.982686 2.888695 2.748060 2.744180 4.729251 5.013215 4.857627 4.627244 0.000000 6.653342 2.102188 6.666424 8.707056 2.558300 3.397080 3.887147 4.630798 4.990493 5.293517 1.109227 7.346223 2.140716 3.171263 2.120047 3.121584 3.814617 3.568762 3.923475 4.409949 5.482813 4.647366 1.788841 0.000000 7.456564 2.734303 6.670765 8.990584 4.044910 3.343207 4.920563 4.195551 5.628199 5.400103 2.213649 7.663617 1.100015 2.134694 4.114610 4.802750 4.238547 2.873832 4.557804 5.802231 4.780642 3.785652 3.119254 2.607043 0.000000 3.740914 7.180877 2.620238 1.017183 6.922353 6.275540 6.062219 5.100680 4.561396 3.992149 8.555709 2.061589 9.261277 10.079781 7.941158 6.717937 6.069854 6.996524 6.537638 6.446977 4.852938 5.675483 8.707168 9.208647 9.279312 0.000000 2.946022 7.413698 3.307517 1.014561 6.811965 6.809316 5.757009 5.764585 4.387890 4.367323 8.819820 2.101636 9.732231 10.684393 7.703657 6.578783 6.578078 7.706914 6.299157 5.840365 5.831515 6.302547 8.991581 9.293366 9.751812 1.759829 0.000000 9.391294 4.547409 8.227916 10.599951 5.901518 4.674438 7.041118 5.746239 7.579317 7.120401 3.544974 9.351172 2.144646 1.095751 5.997389 6.331918 5.233496 3.776109 6.881088 7.921963 5.960054 5.585084 3.765590 4.094719 2.486723 10.739058 11.440218 0.000000 8.791239 4.026783 7.809376 10.069850 5.165406 4.131625 6.536841 5.518254 7.068376 6.712716 2.816566 8.836551 2.145503 1.097657 5.269330 5.299376 4.319412 3.409761 6.664274 7.314871 5.773599 5.695085 2.478027 3.454625 3.119992 10.261501 10.858310 1.868283 0.000000 1.6713905 0.2802582 0.2477123 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= 173 173 173 173 173 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 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= 7021 NPrTT= 34791 LenC2= 6372 LenP2D= 21064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.20D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -951.164640081804 -951.109238966488 0.055401115316 -951.373061903406 -0.263822936919 -951.316042680251 0.057019223156 -951.474391407173 -0.158348726923 -951.482531038681 -0.008139631507 -951.483040227890 -0.000509189209 -951.483384532279 -0.000344304389 -951.483395515144 -0.000010982865 -951.483396843523 -0.000001328379 -951.483169237472 0.000227606051 -951.483169796691 -0.000000559219 -951.483169615099 0.000000181592 -951.483169882856 -0.000000267757 -951.483169887046 -0.000000004190 -951.483169887469 -0.000000000423 -951.483169887591 -0.000000000122 -951.483169887599 -0.000000000008 -951.483169888 18 9.487788312862e+02 -4.233968724100e+03 1.333797940492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.71494972e-01 3.50466728e-01 -4.75390108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036363129 0.062503721 -0.013940927 0.000418200 -0.000233326 0.004463885 -0.000495450 -0.016800149 0.000859254 0.030003724 -0.007061071 -0.007719398 -0.002707066 0.008341222 0.013204953 0.005538721 -0.006866396 0.014712555 0.002322617 -0.002519878 -0.003339299 0.000231758 0.000216366 -0.003142973 -0.040434814 -0.008247456 0.012210072 -0.009401714 0.001292436 0.004605527 -0.008464257 0.001991952 0.008272304 0.020797303 -0.035939328 -0.002629945 0.000319166 0.005237401 0.001395515 -0.008629674 -0.008875016 -0.003922060 -0.007793099 0.002579979 0.000519936 0.006199573 -0.002392520 -0.011321653 0.005704034 -0.001298912 -0.011857092 -0.011567132 0.003393635 0.000106747 -0.006136866 0.000994478 0.005553294 0.002174756 0.005182846 -0.002266453 0.002961495 -0.003975626 -0.001650932 -0.006153531 0.002325539 0.005324595 -0.003469092 -0.002904940 -0.013629643 0.001619980 0.008874350 0.001459434 0.002678484 0.002714253 0.008361155 -0.006026880 -0.002841937 0.001864133 -0.000231490 0.002037518 -0.000039771 -0.006142997 -0.005748819 0.000912588 0.000321119 -0.001980320 -0.008365801 0.062503721 0.012076670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.505895314348 -951.505905615366 -0.000010301018 -951.505905580712 0.000000034654 -951.505905649331 -0.000000068619 -951.505905662350 -0.000000013019 -951.505905664341 -0.000000001991 -951.505905664414 -0.000000000073 -951.505905664448 -0.000000000034 -951.505905664435 0.000000000013 -951.505905664 9 9.476610862178e+02 -4.182442259562e+03 1.308751893963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74106 1.22732 0.97816 1.00715 1.08624 0.84364 1.79303 1.79486 1.80746 0.21134 0.21104 0.20972 0.63401 0.65763 0.81130 0.39799 0.50366 0.88888 1.15942 0.83089 0.83116 0.75525 0.88813 0.89951 1.21636 0.04798 0.03117 0.42814 1.15970 0.83042 0.87951 0.72291 0.90542 1.10666 0.93288 -0.05456 0.28752 0.30338 1.15902 0.83143 0.81623 0.71453 0.95632 0.98870 1.21629 0.17858 0.18087 0.53179 1.17436 0.81419 0.73336 0.63145 0.87560 0.84479 0.89999 0.08441 0.10914 0.18876 1.17434 0.81419 0.73136 0.64300 0.90517 0.82073 0.90132 0.10477 0.09133 0.18621 1.17426 0.81416 0.72337 0.65953 0.86382 0.89927 0.91597 0.04979 0.18587 0.16794 1.17424 0.81415 0.72469 0.65128 0.86352 0.91360 0.90944 0.06161 0.18658 0.17024 1.17442 0.81396 0.73377 0.68276 0.79396 0.90461 0.86768 0.03826 0.02752 0.31174 1.17440 0.81404 0.76278 0.32126 0.86527 0.88166 0.82055 -0.13194 -0.06408 0.19072 1.17434 0.81417 0.73566 0.64873 0.79835 0.92777 0.90983 0.05384 0.18898 0.16877 1.17450 0.81418 0.77271 0.42736 0.86961 0.83332 0.82384 0.03034 0.21151 0.22909 1.17452 0.81407 0.76494 0.44912 0.83141 0.80827 0.92272 0.09065 0.11939 0.08216 1.17446 0.81430 0.75509 0.58522 0.85219 0.82689 0.92875 0.19967 0.22927 0.21572 0.51718 0.28319 0.51028 0.29630 0.51048 0.29113 0.51548 0.25766 0.50644 0.26496 0.51158 0.28982 0.50938 0.27082 0.50821 0.26779 0.51115 0.29797 0.51238 0.27444 0.51298 0.24997 0.48699 0.18205 0.49182 0.18462 0.51280 0.26991 0.51253 0.26873 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 S N N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.195499 -0.088013 -0.073831 -0.573766 -0.356055 -0.372421 -0.453970 -0.469372 -0.348679 0.365333 -0.420442 -0.186457 -0.057236 -0.581556 0.199629 0.193425 0.198382 0.226861 0.228601 0.198593 0.219807 0.223997 0.190879 0.213181 0.237058 0.330958 0.323565 0.217287 0.218743 0.00000 4.09996790e-01 2.31311561e-01 -3.72571103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0421 0.5879 -0.9470 1.5259 -71.3811 -89.3564 -93.0393 -2.1697 -1.8455 0.0353 13.2112 -4.7641 -8.4471 -2.1697 -1.8455 0.0353 106.5511 -22.6019 7.7635 -19.7572 -45.5433 -19.8047 -30.6429 -11.7299 2.0384 4.3834 -3859.7823 -827.3337 -205.0792 -172.9257 -124.5692 -142.5066 11.0820 -10.2236 9.4126 -880.7849 -842.2129 -184.1105 8.7357 -15.2591 -25.9847 0 -951.5059057 3.443E-9 3.979E-5 9.8221841,-3.5420024,-6.2801817,-1.6131229,-1.3721063,0.0262154 C01 [X(C10H15N3S1)] 0.4099968 0.2313116 -0.3725711 @ 0.000157358 0.000069177 -0.000040683 0.000041538 -0.000011460 0.000045443 0.000028576 0.000011451 0.000011978 0.000011822 0.000013789 -0.000001944 0.000018696 0.000017112 -0.000051605 0.000011289 -0.000012503 -0.000032603 0.000027280 0.000007770 -0.000003671 -0.000031156 -0.000021394 0.000009825 -0.000232069 -0.000101181 0.000026971 0.000054026 0.000073282 -0.000008173 -0.000079527 0.000005528 -0.000064953 -0.000036268 -0.000044441 0.000024466 0.000011871 0.000013061 0.000016031 0.000012382 -0.000012154 0.000012294 0.000003920 -0.000009816 -0.000007524 -0.000011520 -0.000008259 0.000011098 -0.000009969 -0.000003974 0.000026365 0.000013879 -0.000000509 0.000007232 0.000008657 0.000014087 -0.000014504 -0.000005588 -0.000005797 -0.000015494 0.000002330 0.000008926 0.000017944 0.000008601 0.000005103 -0.000002170 0.000013827 -0.000003282 0.000024566 0.000013251 -0.000012647 -0.000011923 -0.000013691 0.000010460 -0.000014819 -0.000014666 -0.000006372 0.000013540 -0.000009590 -0.000001092 0.000014422 0.000003816 0.000005746 -0.000002538 0.000000927 -0.000000612 0.000010427 194.19209999999993 AuxInfo=1/0/N:14,13,8,7,11,6,5,10,9,12,4,3,2,1/CRV:1.3,2.3,8.3,9.3,10.3,12.2/rA:29SNN2NCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s1s7;s3s8s9;s2;s1s3s4;s11;s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s4;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000005374 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.19209999999993 0 1 AuxInfo=1/0/N:14,13,8,7,11,6,5,10,9,12,4,3,2,1/CRV:1.3,2.3,8.3,9.3,10.3,12.2/rA:29SNN2NCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s1s7;s3s8s9;s2;s1s3s4;s11;s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s4;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15658.inp" -scrdir="/scratch/" chk=000005374-Freq.chk nprocshared=12 mem=21GB #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 000005374 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 32 14 14 14 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000345 0.000076 0.040351 0.013063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.204185e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.5233659133 178 408 178 56 56 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 0 194.19209999999993 AuxInfo=1/0/N:14,13,8,7,11,6,5,10,9,12,4,3,2,1/CRV:1.3,2.3,8.3,9.3,10.3,12.2/rA:29SNN2NCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s1s7;s3s8s9;s2;s1s3s4;s11;s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s4;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.985777 0.000000 2.681584 4.601706 0.000000 2.809559 6.745125 2.396695 0.000000 4.118985 1.485301 4.528560 6.310097 0.000000 4.856363 1.489041 3.728092 6.014576 2.495253 0.000000 2.918158 2.547580 3.831935 5.346382 1.550545 3.207394 0.000000 4.126461 2.552714 2.522323 4.906374 3.216540 1.545191 3.174381 0.000000 1.832290 3.200002 2.377984 3.883186 2.567637 3.148625 1.507197 2.561794 0.000000 2.647251 3.239072 1.412006 3.596961 3.201937 2.582545 2.603779 1.512728 1.383688 0.000000 6.380594 1.490560 5.994631 8.149972 2.465516 2.463489 3.830690 3.827073 4.642655 4.676886 0.000000 1.846550 5.387396 1.322899 1.379195 4.964652 4.743244 4.015034 3.672536 2.527559 2.268832 6.810397 0.000000 7.448579 2.494309 6.666603 8.973295 3.796174 3.038454 4.947350 4.226614 5.634403 5.407740 1.515683 7.653107 0.000000 8.557585 3.662811 7.551006 9.880850 4.949846 3.875569 6.189564 5.119269 6.765618 6.398007 2.548228 8.611763 1.356415 0.000000 4.885051 2.098942 5.589042 7.275376 1.106845 3.408215 2.156731 4.228492 3.479617 4.256222 2.520362 5.941745 3.879591 5.047394 0.000000 4.054648 2.165590 4.499842 6.110573 1.119281 2.710596 2.184032 3.541481 2.772911 3.355754 2.911584 4.846972 4.341308 5.306921 1.794759 0.000000 4.783960 2.159138 3.716913 5.814945 2.698196 1.119463 3.524648 2.185062 3.303222 2.786238 2.900920 4.627033 3.707802 4.343671 3.646418 2.428937 0.000000 5.911927 2.095832 4.504888 6.853128 3.400670 1.105159 4.218861 2.156422 4.204452 3.491474 2.502472 5.639367 2.521411 3.096023 4.154724 3.649528 1.791987 0.000000 3.551482 2.717267 4.264488 5.863826 2.162788 3.519098 1.109139 3.329278 2.158873 3.014216 3.953748 4.542145 4.824988 6.145104 2.506572 3.085849 4.123464 4.376946 0.000000 2.895680 3.455884 4.512192 5.614223 2.161501 4.215809 1.106223 4.235762 2.150510 3.465554 4.557391 4.393108 5.790872 7.030127 2.375375 2.539982 4.380169 5.241931 1.779452 0.000000 4.726911 3.469034 2.539015 4.881206 4.224614 2.168742 4.229718 1.104874 3.414508 2.119735 4.563533 3.843377 4.766373 5.435088 5.254062 4.396365 2.552469 2.396208 4.413794 5.258971 0.000000 4.572220 2.722493 3.166907 5.471510 3.526676 2.159171 3.327053 1.108006 2.972941 2.163337 3.951738 4.245932 4.103103 5.094615 4.383351 4.136860 3.086052 2.512072 3.102261 4.415201 1.783215 0.000000 6.675902 2.183670 6.251045 8.328859 2.874573 2.739675 4.374468 4.260054 5.048286 5.039663 1.119430 7.045336 2.164969 2.672580 2.982686 2.888694 2.748059 2.744180 4.729251 5.013214 4.857626 4.627244 0.000000 6.653342 2.102187 6.666423 8.707056 2.558300 3.397080 3.887146 4.630797 4.990492 5.293516 1.109227 7.346222 2.140716 3.171263 2.120046 3.121584 3.814617 3.568762 3.923474 4.409949 5.482813 4.647366 1.788841 0.000000 7.456565 2.734303 6.670764 8.990584 4.044910 3.343207 4.920563 4.195550 5.628199 5.400102 2.213649 7.663617 1.100015 2.134694 4.114610 4.802750 4.238546 2.873832 4.557804 5.802231 4.780643 3.785653 3.119254 2.607043 0.000000 3.740914 7.180877 2.620238 1.017183 6.922353 6.275539 6.062219 5.100680 4.561396 3.992149 8.555708 2.061590 9.261277 10.079780 7.941158 6.717937 6.069854 6.996524 6.537638 6.446977 4.852938 5.675483 8.707168 9.208647 9.279312 0.000000 2.946022 7.413698 3.307518 1.014561 6.811965 6.809316 5.757009 5.764585 4.387891 4.367323 8.819820 2.101636 9.732232 10.684393 7.703658 6.578783 6.578078 7.706915 6.299157 5.840365 5.831515 6.302547 8.991581 9.293366 9.751812 1.759830 0.000000 9.391295 4.547409 8.227916 10.599951 5.901519 4.674439 7.041118 5.746239 7.579317 7.120401 3.544974 9.351172 2.144646 1.095752 5.997389 6.331918 5.233496 3.776108 6.881088 7.921963 5.960055 5.585084 3.765590 4.094719 2.486723 10.739058 11.440219 0.000000 8.791239 4.026783 7.809376 10.069851 5.165406 4.131625 6.536841 5.518253 7.068376 6.712715 2.816566 8.836551 2.145503 1.097656 5.269330 5.299376 4.319411 3.409760 6.664274 7.314871 5.773599 5.695085 2.478027 3.454625 3.119992 10.261500 10.858310 1.868283 0.000000 C10H15N3S 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 0 194.19209999999993 AuxInfo=1/0/N:14,13,8,7,11,6,5,10,9,12,4,3,2,1/CRV:1.3,2.3,8.3,9.3,10.3,12.2/rA:29SNN2NCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s1s7;s3s8s9;s2;s1s3s4;s11;s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s4;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6713906 0.2802582 0.2477123 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= 7021 NPrTT= 34791 LenC2= 6372 LenP2D= 21064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.20D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -951.210048313648 -951.060057067684 0.149991245964 -951.371333436739 -0.311276369054 -951.337348025222 0.033985411517 -951.474470271056 -0.137122245834 -951.504610310228 -0.030140039172 -951.505183588739 -0.000573278510 -951.506042689690 -0.000859100951 -951.506074109043 -0.000031419353 -951.506074799410 -0.000000690367 -951.505894112947 0.000180686462 -951.505894929639 -0.000000816692 -951.505894619885 0.000000309754 -951.505895019509 -0.000000399624 -951.505895022734 -0.000000003225 -951.505895023894 -0.000000001160 -951.505895024034 -0.000000000140 -951.505895024042 -0.000000000008 -951.505895024029 0.000000000013 -951.505895024 19 9.476611988057e+02 -4.182442418640e+03 1.308751958897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129891086. IVT= 117160 IEndB= 117160 NGot= 2818572288 MDV= 2691548783 LenX= 2691548783 LenY= 2691516658 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= 15931 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782534. 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= 15931 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= 7.59D-15 1.11D-09 XBig12= 2.77D+02 7.00D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.44D+02 2.34D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 8.17D-01 1.17D-01. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 3.87D-04 2.37D-03. 54 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 4.97D-08 1.88D-05. 7 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 2.86D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 7.41D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.540 5.398 139.811 -3.810 2.137 89.967 309.896 16.473 294.262 -11.583 9.389 155.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1189.100S 2017-04-14T04:40:01.000+02:00 -88.10298 -14.02297 -13.98595 -13.98117 -9.98906 -9.92181 -9.92159 -9.91895 -9.91798 -9.91071 -9.90413 -9.90381 -9.89324 -9.88908 -7.70447 -5.72644 -5.72242 -5.71535 -0.88814 -0.83586 -0.82290 -0.72995 -0.70851 -0.69396 -0.67841 -0.62646 -0.59027 -0.58115 -0.53547 -0.50771 -0.50670 -0.49408 -0.45899 -0.43640 -0.43228 -0.42032 -0.39980 -0.38949 -0.37960 -0.37225 -0.37064 -0.35949 -0.34448 -0.33664 -0.31686 -0.31247 -0.31065 -0.30105 -0.29386 -0.28332 -0.25833 -0.22824 -0.22776 -0.21400 -0.16757 -0.16029 -0.02767 -0.02549 -0.01729 0.03396 0.03683 0.07587 0.09115 0.10053 0.11220 0.11795 0.12378 0.12575 0.12904 0.13550 0.14507 0.14766 0.15175 0.16057 0.17656 0.18016 0.18175 0.18610 0.20156 0.20681 0.21626 0.22374 0.23386 0.23801 0.24587 0.26432 0.26840 0.28889 0.29917 0.30158 0.30274 0.31615 0.32154 0.33380 0.34117 0.34542 0.35259 0.36014 0.36832 0.37703 0.38989 0.39527 0.40328 0.40869 0.41493 0.42206 0.43965 0.45245 0.46592 0.47475 0.48415 0.49897 0.52075 0.53071 0.53167 0.55306 0.55842 0.57209 0.58045 0.59294 0.61378 0.62518 0.63539 0.63883 0.69115 0.72991 0.74599 0.76862 0.80252 0.81470 0.83481 0.86480 0.87896 0.89560 0.91574 0.92571 0.94370 0.96198 0.97993 1.00551 1.01260 1.02255 1.05042 1.06397 1.08763 1.09973 1.12512 1.13498 1.14831 1.18029 1.20452 1.22100 1.27139 1.30958 1.35512 1.36603 1.37606 1.44417 1.49709 1.52116 5.10778 5.13095 5.22473 7.45273 22.39009 22.43050 22.45604 22.55393 22.59205 22.61873 22.66670 22.68492 22.69399 22.73591 31.45644 31.53711 31.55743 191.71441 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 S N N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.195515 -0.087970 -0.073802 -0.573768 -0.356124 -0.372219 -0.453884 -0.469520 -0.348682 0.365341 -0.420497 -0.186500 -0.057248 -0.581569 0.199606 0.193428 0.198330 0.226842 0.228583 0.198584 0.219818 0.224018 0.190887 0.213187 0.237070 0.330958 0.323566 0.217285 0.218764 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 S N N N C C C C C C C C C C 0.195515 -0.087970 -0.073802 0.080757 0.036911 0.052953 -0.026718 -0.025684 -0.348682 0.365341 -0.016424 -0.186500 0.179822 -0.145519 0.00000 4.17729218e-01 2.22254288e-01 -3.69334875e-01 2.00539710e+02 5.39814884e+00 1.39811253e+02 -3.80987539e+00 2.13715369e+00 8.99670595e+01 -20.1566 -4.9079 -0.0013 -0.0005 0.0019 5.6733 30.2899 66.0918 71.6631 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 30.1666 66.0651 71.6245 116.3379 122.3088 168.6037 200.7906 236.9563 238.9017 252.9640 281.0770 311.8936 350.2976 374.7732 390.1377 401.9722 428.8713 443.1257 495.5868 530.7047 561.0998 569.8609 579.1317 619.6107 629.1586 695.7919 739.7865 823.3786 897.7029 904.4598 927.8576 945.9349 952.1748 989.2114 993.0408 1015.8875 1041.7753 1047.6642 1065.6067 1115.2319 1128.1849 1151.1427 1167.3032 1187.7906 1219.9327 1234.3077 1255.8650 1270.3817 1274.8724 1296.6739 1313.7618 1319.4842 1342.6083 1350.2518 1370.9427 1390.3429 1426.7763 1441.4939 1447.4694 1449.9700 1462.5389 1470.7930 1565.1233 1581.8780 1624.4131 1656.9352 2854.6491 2861.6676 2873.0012 2973.9746 2985.7088 2988.8756 3018.1807 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