Gaussian 09 GINC-KIMIK2071 CBGUSER 000266215 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.16129999999987 0 1 AuxInfo=1/0/N:10,9,11,8,17,16,15,14,7,13,12,18,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25642.inp" -scrdir="/scratch/" chk=000266215.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 7 11 4 12 6 18 35 36 37 8 9 19 10 20 21 22 23 24 25 26 27 28 29 30 13 14 15 18 16 31 17 32 17 33 34 1.2185 1.3284 1.5061 1.4885 1.2798 1.4361 1.4294 1.4195 1.0304 1.031 1.0337 1.5411 1.5312 1.1281 1.5248 1.1101 1.1064 1.0963 1.0943 1.1004 1.0974 1.0958 1.097 1.1021 1.1088 1.1035 1.4097 1.4126 1.404 1.492 1.3914 1.0906 1.3934 1.0917 1.4024 1.0904 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 7 2 3 6 6 18 5 5 36 2 2 2 8 8 9 7 7 7 10 10 20 7 7 7 22 22 23 8 8 8 25 25 26 2 2 2 28 28 29 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 5 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 4 12 18 35 35 36 37 37 8 9 19 9 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 15 18 18 16 31 31 17 32 32 17 33 33 16 34 34 5 13 13 124.4683 112.6307 118.9214 119.1909 116.6675 119.0738 110.3286 118.776 107.2588 110.2036 105.0705 110.7476 110.4115 106.6405 111.4437 108.5802 108.8631 112.4099 108.1954 111.0081 109.4964 110.2861 105.1585 111.106 112.8126 111.0295 107.5481 106.6058 107.4464 111.7808 111.273 111.6807 107.5836 106.8449 107.4261 111.4027 111.7076 108.9213 107.6772 109.3529 107.6867 125.4215 114.8269 119.5576 119.7061 122.5568 117.6817 119.96 119.2422 120.7959 120.4147 119.4201 120.1649 120.4762 119.8023 119.7215 119.8823 120.1226 119.9938 119.7073 125.5717 114.4582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 11 3 3 3 11 11 11 3 3 3 7 7 7 2 3 3 18 18 35 35 6 6 35 35 2 2 2 9 9 9 19 19 19 2 2 2 8 8 8 19 19 19 7 7 7 20 20 20 21 21 21 4 4 14 14 4 4 13 13 12 12 18 18 12 12 15 15 12 12 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 7 7 7 7 7 7 11 11 11 11 11 11 4 12 12 6 6 6 6 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 4 4 8 9 19 8 9 19 28 29 30 28 29 30 12 13 14 36 37 36 37 1 13 1 13 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 15 18 15 18 16 31 16 31 17 32 17 32 1 5 1 5 17 33 17 33 16 34 16 34 15 34 15 34 -10.5102 -167.6868 153.3229 -82.7529 35.3637 -50.8216 73.1026 -168.7808 110.8606 -9.6086 -128.4343 -47.7097 -168.1789 72.9954 -175.0634 -41.7305 143.3822 -101.2887 12.5677 116.211 -129.9327 15.9952 -169.5676 155.3581 -30.2047 -65.4593 173.5059 58.603 171.21 50.1751 -64.7277 51.3102 -69.7246 175.3725 174.0012 -65.1372 55.5382 -62.4769 58.3847 179.0601 57.2556 178.1172 -61.2074 58.8325 179.1428 -60.8158 179.1182 -60.5714 59.4699 -65.6292 54.6811 174.7225 -174.319 2.9098 0.346 177.5748 175.2568 -4.2509 0.0457 -179.462 -0.6694 179.0929 -178.0319 1.7305 -100.509 85.4325 76.7729 -97.2856 -0.1213 179.982 179.3787 -0.518 0.5959 -179.8042 -179.1646 0.4353 -0.1985 -179.7989 179.6983 0.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9654 LenP2D= 30987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.11D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00282 0.00314 0.00376 0.00438 0.00497 0.00609 0.00972 0.01043 0.01446 0.01635 0.01762 0.02047 0.02085 0.02092 0.02118 0.02145 0.02173 0.02289 0.02836 0.03518 0.03605 0.03729 0.04641 0.04753 0.04840 0.05300 0.05514 0.05526 0.05593 0.05665 0.06192 0.07107 0.07583 0.08168 0.08514 0.12389 0.14436 0.15250 0.15412 0.15755 0.15978 0.15992 0.16000 0.16001 0.16011 0.16015 0.16030 0.16093 0.16136 0.16175 0.16704 0.16758 0.17707 0.18224 0.20163 0.21918 0.22247 0.22354 0.22747 0.24199 0.24472 0.24884 0.25132 0.25380 0.27419 0.28705 0.29529 0.30140 0.30687 0.31080 0.31644 0.32612 0.32908 0.32989 0.33131 0.33323 0.33584 0.33738 0.33927 0.34016 0.34107 0.34160 0.34258 0.34445 0.34633 0.34742 0.34808 0.35063 0.37994 0.39860 0.40789 0.41751 0.42395 0.42645 0.42804 0.43164 0.44711 0.45277 0.45930 0.48266 0.55228 0.64411 0.70675 0.89100 RFO step: Lambda=-9.15520976D-08. 1 2 3 0.00186821 0.00000131 0.00000000 0.00000382 0.00000376 0.00000376 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.40247 2.57039 2.82812 2.77171 2.49101 2.68281 2.68835 2.63794 1.92965 1.94756 1.94978 2.92020 2.92773 2.08911 2.91694 2.09277 2.09504 2.08844 2.09060 2.08593 2.08904 2.08826 2.08926 2.09185 2.07933 2.08742 2.70978 2.68396 2.68140 2.85029 2.66084 2.06905 2.66760 2.07177 2.67531 2.07047 2.06931 2.13544 1.99599 2.11858 2.00561 1.97430 2.13276 2.01970 2.10853 1.92083 1.91333 1.91151 1.94654 1.91042 1.82539 1.97757 1.90533 1.89162 1.98119 1.86598 1.92282 1.91411 1.92625 1.84778 1.91852 1.94475 1.92720 1.88315 1.89577 1.89317 1.94395 1.94093 1.93447 1.88534 1.87241 1.88401 1.94147 1.87661 1.94152 1.90184 1.89634 1.90544 2.16319 2.03796 2.08095 2.07584 2.13413 2.06661 2.11076 2.05768 2.11460 2.11803 2.07709 2.08711 2.09568 2.09087 2.09664 2.08409 2.09600 2.10273 2.11009 2.18042 1.99098 -0.20991 -3.08077 2.59180 -1.48896 0.53470 -0.83920 1.36323 -2.89630 1.94273 -0.13830 -2.22375 -0.93102 -3.01205 1.18568 3.01072 -0.65912 2.53320 -1.28367 0.81981 2.08124 -2.09847 0.03747 3.11944 2.94462 -0.25660 -1.08619 3.08404 1.08401 3.03197 0.91901 -1.08103 0.92219 -1.19077 3.09239 2.99514 -1.20130 0.90382 -1.10345 0.98329 3.08842 1.01404 3.10079 -1.07727 1.03191 3.13591 -1.05137 3.11762 -1.06157 1.03434 -1.13642 0.96757 3.06348 -3.13422 -0.11793 -0.04453 2.97176 3.13935 -0.02074 0.04598 -3.11411 0.01314 3.10759 -3.00804 0.08642 -0.85035 2.35365 2.16658 -0.91261 -0.01502 3.12957 -3.13751 0.00708 0.01785 3.13049 -3.07634 0.03630 -0.01709 -3.12962 3.12150 0.00897 -0.00004 0.00003 -0.00001 0.00000 -0.00005 -0.00003 -0.00009 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00009 0.00007 0.00002 0.00001 -0.00007 0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00008 -0.00004 0.00002 0.00001 0.00006 0.00006 0.00003 0.00002 0.00000 0.00004 -0.00006 0.00006 0.00000 -0.00001 0.00001 0.00000 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-0.00063 -0.00059 -0.00058 -0.00070 -0.00054 -0.00054 -0.00065 0.00016 0.00016 0.00015 0.00021 0.00021 0.00021 0.00016 0.00016 0.00015 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 -0.00008 -0.00003 -0.00005 0.00004 0.00007 0.00006 0.00010 0.00058 0.00046 0.00057 0.00044 0.00006 0.00002 0.00008 0.00005 -0.00001 0.00003 -0.00005 0.00000 -0.00004 -0.00008 0.00000 -0.00005 -0.00003 0.00006 -0.00001 -0.00004 -0.00005 -0.00010 -0.00031 0.00002 -0.00002 -0.00004 -0.00014 0.00002 0.00007 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00006 0.00004 0.00006 0.00024 -0.00002 0.00005 0.00013 0.00029 0.00004 0.00005 -0.00001 0.00002 0.00005 -0.00011 0.00000 -0.00005 0.00001 -0.00001 0.00007 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 0.00006 0.00003 -0.00006 0.00001 0.00001 0.00002 0.00000 0.00001 0.00008 -0.00004 0.00003 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0.00046 0.00044 -0.00124 -0.00131 -0.00141 -0.00121 -0.00128 -0.00138 -0.00128 -0.00135 -0.00145 0.00023 0.00022 0.00025 0.00031 0.00030 0.00033 0.00028 0.00028 0.00030 0.00009 0.00003 -0.00001 -0.00006 -0.00012 -0.00014 -0.00001 -0.00003 0.00000 -0.00003 0.00006 0.00004 0.00128 0.00124 0.00122 0.00117 0.00003 0.00000 0.00005 0.00002 0.00003 -0.00001 0.00005 0.00001 -0.00004 0.00000 -0.00001 0.00003 2.40241 2.57052 2.82807 2.77170 2.49097 2.68277 2.68810 2.63798 1.92965 1.94752 1.94968 2.92016 2.92786 2.08910 2.91696 2.09276 2.09505 2.08841 2.09062 2.08597 2.08904 2.08826 2.08926 2.09184 2.07934 2.08747 2.70975 2.68390 2.68141 2.85028 2.66087 2.06904 2.66759 2.07177 2.67530 2.07047 2.06931 2.13538 1.99593 2.11870 2.00550 1.97426 2.13283 2.01961 2.10841 1.92102 1.91347 1.91161 1.94656 1.91036 1.82543 1.97764 1.90521 1.89166 1.98118 1.86605 1.92280 1.91411 1.92622 1.84777 1.91853 1.94464 1.92720 1.88315 1.89591 1.89315 1.94394 1.94094 1.93450 1.88534 1.87239 1.88401 1.94155 1.87663 1.94159 1.90193 1.89621 1.90531 2.16284 2.03824 2.08102 2.07583 2.13403 2.06671 2.11069 2.05785 2.11449 2.11800 2.07715 2.08708 2.09571 2.09076 2.09671 2.08409 2.09594 2.10278 2.11016 2.18035 1.99098 -0.21049 -3.08137 2.59155 -1.48915 0.53455 -0.83946 1.36303 -2.89646 1.94413 -0.13707 -2.22241 -0.92961 -3.01081 1.18703 3.01016 -0.65997 2.53246 -1.28529 0.81852 2.08034 -2.09903 0.03745 3.11946 2.94384 -0.25734 -1.08569 3.08451 1.08445 3.03248 0.91949 -1.08057 0.92269 -1.19030 3.09282 2.99389 -1.20262 0.90241 -1.10466 0.98201 3.08704 1.01276 3.09944 -1.07872 1.03214 3.13613 -1.05112 3.11793 -1.06127 1.03467 -1.13614 0.96785 3.06378 -3.13413 -0.11790 -0.04454 2.97169 3.13923 -0.02088 0.04597 -3.11414 0.01313 3.10757 -3.00797 0.08646 -0.84906 2.35489 2.16780 -0.91143 -0.01499 3.12957 -3.13746 0.00710 0.01788 3.13048 -3.07629 0.03631 -0.01713 -3.12962 3.12149 0.00900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.007051 0.001868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.565244e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 7 11 4 12 6 18 35 36 37 8 9 19 10 20 21 22 23 24 25 26 27 28 29 30 13 14 15 18 16 31 17 32 17 33 34 1.2713 1.3602 1.4966 1.4667 1.3182 1.4197 1.4226 1.3959 1.0211 1.0306 1.0318 1.5453 1.5493 1.1055 1.5436 1.1074 1.1086 1.1052 1.1063 1.1038 1.1055 1.1051 1.1056 1.107 1.1003 1.1046 1.434 1.4203 1.4189 1.5083 1.4081 1.0949 1.4116 1.0963 1.4157 1.0956 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 7 2 3 6 6 18 5 5 36 2 2 2 8 8 9 7 7 7 10 10 20 7 7 7 22 22 23 8 8 8 25 25 26 2 2 2 28 28 29 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 5 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 4 12 18 35 35 36 37 37 8 9 19 9 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 15 18 18 16 31 31 17 32 32 17 33 33 16 34 34 5 13 13 122.3518 114.3617 121.3856 114.9129 113.119 122.198 115.7205 120.8101 110.0555 109.6259 109.5212 111.5285 109.459 104.5873 113.3061 109.1671 108.3818 113.5139 106.9127 110.1692 109.6707 110.366 105.8699 109.9231 111.426 110.4206 107.8966 108.6199 108.4707 111.3802 111.2074 110.8371 108.0219 107.2811 107.9457 111.2383 107.5217 111.2408 108.9672 108.652 109.1739 123.9414 116.7663 119.2297 118.9366 122.2768 118.408 120.9376 117.8962 121.1575 121.3542 119.0088 119.5824 120.0734 119.7978 120.1286 119.4094 120.0918 120.4777 120.8991 124.9286 114.0749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 11 3 3 3 11 11 11 3 3 3 7 7 7 2 3 3 18 18 35 35 6 6 35 35 2 2 2 9 9 9 19 19 19 2 2 2 8 8 8 19 19 19 7 7 7 20 20 20 21 21 21 4 4 14 14 4 4 13 13 12 12 18 18 12 12 15 15 12 12 31 31 13 13 32 32 14 14 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 7 7 7 7 7 7 11 11 11 11 11 11 4 12 12 6 6 6 6 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 4 4 8 9 19 8 9 19 28 29 30 28 29 30 12 13 14 36 37 36 37 1 13 1 13 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 15 18 15 18 16 31 16 31 17 32 17 32 1 5 1 5 17 33 17 33 16 34 16 34 15 34 15 -12.0271 -176.5152 148.4994 -85.311 30.6359 -48.0824 78.1072 -165.9458 111.3101 -7.9239 -127.4115 -53.3437 -172.5777 67.9346 172.5013 -37.765 145.1416 -73.5487 46.9719 119.2462 -120.2332 2.1471 178.7307 168.7143 -14.7021 -62.2339 176.7025 62.109 173.7189 52.6553 -61.9382 52.8378 -68.2258 177.1807 171.6086 -68.8296 51.7852 -63.2232 56.3386 176.9534 58.1004 177.6622 -61.7231 59.1241 179.6741 -60.2392 178.6264 -60.8236 59.2631 -65.1122 55.4377 175.5244 -179.5778 -6.757 -2.5516 170.2691 179.8714 -1.1885 2.6345 -178.4254 0.7527 178.052 -172.3478 4.9515 -48.7214 134.8545 124.1357 -52.2884 -0.8607 179.3112 -179.766 0.4059 1.0227 179.3641 -176.2614 2.08 -0.979 -179.3138 178.8486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.16129999999987 AuxInfo=1/0/N:10,9,11,8,17,16,15,14,7,13,12,18,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.587491 0.000000 3.627453 1.328377 0.000000 3.740592 2.249659 1.279849 0.000000 2.283442 4.005196 3.002321 3.598237 0.000000 2.743411 4.310281 3.673687 4.539581 1.429435 0.000000 5.529319 1.506115 2.509491 2.816006 5.369413 5.681524 0.000000 6.920583 2.507583 3.736131 4.201287 6.500952 6.658876 1.541129 0.000000 5.312466 2.494268 3.264500 3.445018 5.724600 5.871445 1.531158 2.538676 0.000000 7.620485 3.062016 4.091685 4.519254 6.823626 7.126975 2.547943 1.524848 3.896604 0.000000 4.835630 1.488492 2.345607 3.537340 3.986297 3.802933 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13244 0.85925 0.97154 0.83816 1.04348 1.14168 1.22585 0.37581 0.25715 0.37280 1.15932 0.83094 0.83659 0.71629 0.90835 1.08427 1.03499 0.03942 0.27898 0.19391 1.15990 0.83008 0.90555 0.79575 0.92390 0.89642 1.04292 0.07684 0.19843 0.19396 1.15970 0.83030 0.87862 0.82801 0.97281 0.93955 1.00323 0.17587 0.20291 0.17390 1.15935 0.83099 0.84327 0.72004 1.14266 0.90023 0.99911 0.42916 0.13034 0.18700 1.15951 0.83089 0.85868 0.79711 1.08930 0.85864 1.06263 0.40550 0.13997 0.32986 1.17438 0.81414 0.73493 0.55299 0.84066 0.92618 0.81380 0.02200 0.11094 0.02294 1.17427 0.81423 0.72349 0.63058 0.86691 0.89406 0.90719 0.11925 0.11682 0.14643 1.17420 0.81431 0.72559 0.69042 0.93950 0.89245 0.89750 0.25073 0.15769 0.16995 1.17421 0.81435 0.72547 0.67719 0.92788 0.88551 0.91051 0.22379 0.15711 0.20128 1.17424 0.81435 0.73411 0.71308 0.96899 0.85300 0.86771 0.22618 0.13545 0.15963 1.17438 0.81385 0.76518 0.38165 0.84396 0.91837 0.82109 0.10433 -0.03373 0.15647 1.17425 0.81389 0.75351 0.38734 0.92636 0.88882 0.82655 -0.09940 -0.08422 0.18698 1.17436 0.81401 0.75424 0.53410 0.94055 0.90214 0.78521 0.07446 0.15715 0.22598 1.17437 0.81401 0.75549 0.53430 0.92392 0.91889 0.78068 0.09871 0.13036 0.22811 1.17439 0.81413 0.75659 0.51571 0.92224 0.92057 0.77858 -0.03745 0.14060 0.22700 1.17437 0.81414 0.75473 0.50892 0.94173 0.90007 0.78498 0.14188 0.01855 0.20702 1.17447 0.81386 0.79086 0.27861 0.75296 0.92009 0.83954 0.18029 0.12020 0.06207 0.50176 0.25538 0.51109 0.27969 0.51593 0.27169 0.51219 0.26469 0.51499 0.27872 0.50954 0.23652 0.51302 0.26098 0.51459 0.26531 0.51359 0.26680 0.51304 0.25889 0.50147 0.20944 0.51342 0.25333 0.51441 0.23521 0.51653 0.23266 0.51851 0.25008 0.51889 0.24669 0.48826 0.18169 0.50243 0.20240 0.49460 0.20245 -3.0415 -0.7728 1.5010 3.4786 -92.0342 -103.6296 -109.4055 -6.7553 4.3600 7.1322 9.6555 -1.9398 -7.7157 -6.7553 4.3600 7.1322 2.9603 -23.6756 -8.2522 3.9579 -18.3244 0.9953 -5.7036 -6.9380 3.6171 19.7002 -4470.5683 -1481.5277 -881.9936 45.7041 42.7192 77.8255 -150.4132 78.3292 -283.9165 -1033.7208 -937.7612 -398.5281 -16.8189 40.1767 62.9685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.16129999999987 AuxInfo=1/0/N:10,9,11,8,17,16,15,14,7,13,12,18,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.620170 0.000000 2.938387 1.360190 0.000000 3.177484 2.257936 1.318184 0.000000 2.321127 4.665904 3.671353 4.168365 0.000000 2.809434 5.190492 4.491082 5.205628 1.422614 0.000000 4.293878 1.496575 2.503687 2.729356 5.822296 6.342698 0.000000 5.743380 2.514961 3.741116 4.086934 7.136752 7.551140 1.545304 0.000000 3.859780 2.486934 3.269624 3.409161 5.821454 6.152400 1.549286 2.585090 0.000000 6.613667 3.074327 4.080593 4.386071 7.659949 8.212786 2.583397 1.543581 3.965772 0.000000 4.090784 1.466727 2.376402 3.571581 4.772018 4.943764 2.584063 3.037120 3.264521 3.567815 0.000000 3.146535 3.523631 2.285318 1.419680 3.655046 4.928833 4.126998 5.506349 4.603591 5.734691 4.652417 0.000000 2.467203 4.139209 2.846186 2.518930 2.437505 3.785394 4.965178 6.407631 5.171480 6.781823 4.958093 1.433951 0.000000 4.466008 4.635932 3.498740 2.418444 4.843201 6.194587 5.025926 6.287488 5.607720 6.305875 5.862178 1.420293 2.462209 0.000000 3.546776 5.539899 4.220252 3.786920 2.968842 4.329329 6.346407 7.785862 6.522822 8.084817 6.324219 2.457343 1.418937 2.814582 0.000000 5.134186 5.915794 4.682803 3.724932 5.123004 6.529648 6.391301 7.684223 6.868787 7.689448 7.047340 2.460917 2.845292 1.408054 2.441238 0.000000 4.767965 6.299117 4.976933 4.265025 4.348890 5.727904 6.962939 8.350736 7.271652 8.488444 7.249097 2.847728 2.467901 2.446363 1.411632 1.415716 0.000000 1.271330 3.866783 2.818564 3.037076 1.395936 2.467550 4.803507 6.236389 4.732843 6.847442 4.345779 2.577046 1.508309 3.857507 2.514908 4.345096 3.824416 0.000000 4.496999 2.072500 2.571724 2.263380 6.006065 6.738481 1.105508 2.175292 2.168561 2.771152 3.428889 3.623515 4.699209 4.272830 5.991889 5.665086 6.406400 4.865685 0.000000 6.329234 3.441845 4.584927 4.707399 7.942030 8.360296 2.147117 1.107446 2.733267 2.181722 4.057550 6.107920 7.068441 6.780462 8.421567 8.179176 8.918990 6.936282 2.523306 0.000000 5.911646 2.792838 4.143320 4.754707 7.233538 7.445430 2.190541 1.108649 2.858089 2.191541 2.759310 6.148102 6.872268 7.077731 8.282003 8.447479 8.986144 6.475694 3.096875 1.768338 0.000000 4.710092 3.442310 4.195105 4.084824 6.788204 7.153081 2.188276 2.864052 1.105156 4.255407 4.284750 5.248948 5.930393 6.071076 7.218558 7.331077 7.845130 5.618864 2.490277 2.562126 3.264618 0.000000 4.111475 2.830952 3.782871 4.223225 5.984973 6.063077 2.208258 2.834206 1.106296 4.309748 3.089111 5.390038 5.771924 6.513511 7.140754 7.744709 8.025611 5.074731 3.101541 3.043460 2.661075 1.787929 0.000000 2.916097 2.678558 3.003138 2.997209 5.038439 5.430843 2.193648 3.535183 1.103827 4.770814 3.551817 3.952207 4.344534 5.019812 5.640779 6.170952 6.443726 3.866137 2.520864 3.762760 3.844236 1.794102 1.793349 0.000000 6.360915 2.762722 3.644047 4.166317 7.092821 7.646346 2.853069 2.202013 4.325881 1.105475 3.046534 5.425682 6.379279 6.061891 7.656379 7.392856 8.104659 6.434224 3.106251 3.110134 2.584480 4.847988 4.604680 4.987009 0.000000 7.630708 4.071270 5.141771 5.491042 8.662789 9.140291 3.541423 2.199520 4.777525 1.105060 4.325149 6.836083 7.875229 7.376342 9.179331 8.754058 9.575926 7.898131 3.796631 2.542778 2.520254 4.955717 4.979596 5.682711 1.788608 0.000000 6.804182 3.471574 4.212763 4.194013 7.880286 8.594970 2.853376 2.195237 4.258001 1.105591 4.293221 5.465449 6.669248 5.803186 7.889661 7.175520 8.118042 6.963879 2.591056 2.527471 3.111924 4.405845 4.836708 4.952531 1.780602 1.787837 0.000000 4.004073 2.133762 3.070526 4.178878 4.952291 4.868347 2.851342 3.288530 3.002835 4.179490 1.106958 5.238029 5.394012 6.524832 6.765601 7.687558 7.796365 4.533432 3.852278 4.146932 2.768055 4.018215 2.482914 3.311035 3.867648 4.841989 4.968283 0.000000 3.900335 2.081777 2.371935 3.687782 4.043739 4.195721 3.469141 4.070910 4.108295 4.409764 1.100333 4.492370 4.564859 5.743237 5.836708 6.789431 6.831943 3.894835 4.151891 5.110217 3.844425 5.178323 3.970616 4.156880 3.700744 5.184797 5.049469 1.796627 0.000000 5.186885 2.131994 3.168684 4.282372 5.762211 5.923248 2.950768 2.833966 3.868063 3.049274 1.104614 5.437073 5.882952 6.524856 7.230200 7.754026 8.065285 5.388765 3.788213 3.901388 2.404200 4.758036 3.651246 4.377964 2.426388 3.605770 3.939933 1.796568 1.797024 0.000000 5.187609 4.687202 3.767126 2.589447 5.771044 7.078473 4.842854 5.943048 5.579324 5.816582 6.015146 2.161290 3.443066 1.094896 3.909266 2.185569 3.446496 4.728669 3.933936 6.343820 6.844099 5.909089 6.560882 5.163006 5.681766 6.840482 5.160958 6.729950 6.049566 6.541213 0.000000 3.726305 6.215212 4.934227 4.683471 2.734928 3.932642 7.096879 8.551343 7.139463 8.930622 6.828429 3.448487 2.173504 3.909958 1.096336 3.433485 2.173178 2.695176 6.855146 9.210816 8.950804 7.877665 7.644754 6.202272 8.464901 10.017072 8.818445 7.168397 6.244561 7.782290 5.004500 0.000000 6.201132 6.794604 5.617773 4.589761 6.197221 7.607867 7.165400 8.380197 7.699545 8.274062 7.976870 3.449831 3.940890 2.171715 3.436542 1.095646 2.182164 5.439468 6.340576 8.811813 9.214635 8.068836 8.630361 7.050867 8.020607 9.302256 7.645702 8.657012 7.755808 8.617552 2.519062 4.341509 0.000000 5.652183 7.380746 6.049868 5.359882 5.033384 6.352644 8.055316 9.445185 8.327833 9.563212 8.291031 3.942745 3.456351 3.440909 2.177584 2.185391 1.095031 4.688922 7.489635 10.005497 10.078708 8.883116 9.071433 7.467822 9.163338 10.645903 9.170910 8.826132 7.821229 9.111097 4.357601 2.502146 2.521088 0.000000 3.232629 5.085529 3.985019 4.458346 1.021126 2.080238 6.339823 7.598616 6.541041 7.935761 5.182160 3.786282 2.598372 4.807588 2.837000 4.934200 4.096069 2.109864 6.447223 8.462189 7.735360 7.516960 6.756724 5.812559 7.268634 8.932651 8.110663 5.529576 4.334984 6.074339 5.758646 2.576585 5.956958 4.691777 0.000000 2.955534 5.867186 5.182872 5.754488 2.022759 1.030605 6.877237 8.147240 6.479009 8.928294 5.701866 5.400830 4.170174 6.624025 4.558095 6.863032 5.961894 2.834532 7.253273 8.872796 8.046930 7.406477 6.376603 5.663137 8.443697 9.868410 9.286489 5.496341 5.061418 6.723984 7.546942 4.007383 7.929276 6.500493 2.752926 0.000000 2.655006 4.577138 4.120597 4.997879 2.018517 1.031778 5.705056 6.818071 5.476091 7.555401 4.158740 5.009784 4.085235 6.370926 4.901376 6.910286 6.283069 2.662376 6.238737 7.629129 6.611382 6.505929 5.257572 4.869306 7.020697 8.432149 8.034212 3.954909 3.486920 5.131759 7.147341 4.683383 8.002854 7.019875 2.754172 1.684448 0.000000 0.5838835 0.2692235 0.2074690 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9642 LenP2D= 30955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.04D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -816.121434456217 -815.815045401190 0.306389055027 -816.274750434848 -0.459705033658 -816.378544470250 -0.103794035402 -816.462392009022 -0.083847538772 -816.497599925865 -0.035207916843 -816.501628190012 -0.004028264147 -816.503121042598 -0.001492852586 -816.503267123425 -0.000146080827 -816.503272898642 -0.000005775217 -816.503375699421 -0.000102800779 -816.503375884716 -0.000000185295 -816.503375950167 -0.000000065451 -816.503376051729 -0.000000101562 -816.503376084347 -0.000000032618 -816.503376088141 -0.000000003794 -816.503376088293 -0.000000000153 -816.503376088331 -0.000000000038 -816.503376088337 -0.000000000006 -816.503376088 19 8.131631639885e+02 -4.586285615725e+03 1.614943549668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19660909e+00 -3.04041990e-01 5.90528566e-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 30 31 32 33 34 35 36 37 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006230142 0.056743710 -0.044055527 -0.022250327 0.017571569 0.001467008 0.025492150 0.010942493 0.030002029 0.000228619 -0.025418981 -0.028140081 -0.006918156 -0.012624482 -0.004709235 0.007608837 0.012572373 0.004259792 0.001523153 -0.009932370 -0.003444967 -0.002238378 0.000361301 -0.003061141 0.009293544 0.002479895 -0.007705197 -0.002218472 -0.003793649 0.004712835 -0.002678192 -0.006929496 0.005165857 -0.016087237 0.000032604 -0.002889448 -0.001642067 0.002429323 0.004246594 -0.006122559 0.000062212 -0.002328124 0.004580548 0.006855881 0.002792502 0.005078203 -0.010883286 -0.002561234 0.010286117 -0.005208972 -0.001711070 -0.007732800 -0.039464786 0.055838442 -0.000973204 0.011276857 0.007291468 0.002727648 0.000076903 -0.000198074 0.001117406 0.001352057 0.000017961 -0.004486642 -0.002726557 -0.003267850 -0.003857464 0.005392331 0.004239838 0.003229345 -0.000137492 -0.000432155 0.003509644 0.001108322 0.004167843 -0.005862062 -0.001078773 0.002370990 0.001615703 -0.004000216 -0.003924990 -0.001768709 0.001297124 -0.002068755 0.000262917 -0.005485299 -0.007236677 -0.002106018 0.002486146 0.000324924 -0.003159248 0.000141929 -0.000782910 0.001391668 0.002035474 0.000780566 0.000803946 -0.003464468 -0.001117386 0.004684081 -0.001007151 -0.000425747 0.005043460 0.000086945 -0.007863613 -0.000345365 0.000921052 0.006244744 -0.004260233 -0.004070524 -0.005999207 0.056743710 0.012072287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.519958435622 -816.519967674672 -0.000009239051 -816.519966828220 0.000000846452 -816.519967824324 -0.000000996104 -816.519967852443 -0.000000028119 -816.519967860806 -0.000000008363 -816.519967863455 -0.000000002649 -816.519967863616 -0.000000000161 -816.519967863638 -0.000000000022 -816.519967864 9 8.125586216491e+02 -4.577722214839e+03 1.611227588093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.727808 -14.068501 -14.056073 -14.042765 -14.016655 -14.009741 -9.997302 -9.938795 -9.935578 -9.931665 -9.916862 -9.910559 -9.908013 -9.904917 -9.902472 -9.902132 -9.887161 -9.881112 -0.976210 -0.947283 -0.883232 -0.849868 -0.778275 -0.735792 -0.730309 -0.696568 -0.678388 -0.663273 -0.642536 -0.594502 -0.576299 -0.559145 -0.543279 -0.536163 -0.501944 -0.481746 -0.462640 -0.456684 -0.447240 -0.430814 -0.425377 -0.412692 -0.402906 -0.394010 -0.381386 -0.378637 -0.368837 -0.362258 -0.355935 -0.353572 -0.347586 -0.335165 -0.326867 -0.322241 -0.320251 -0.310470 -0.309212 -0.300718 -0.296196 -0.285610 -0.240215 -0.229354 -0.223825 -0.208136 -0.199240 -0.196220 -0.173350 -0.074216 -0.050493 -0.021029 0.002153 0.053430 0.075049 0.081381 0.084074 0.087080 0.099531 0.104774 0.110173 0.124108 0.125679 0.128257 0.134104 0.134731 0.141199 0.142195 0.147891 0.152551 0.159096 0.161698 0.175489 0.176733 0.182698 0.191346 0.193109 0.200377 0.202147 0.207421 0.215486 0.230707 0.235448 0.237114 0.248952 0.257151 0.265569 0.276494 0.280102 0.284801 0.286076 0.297566 0.305612 0.311857 0.317758 0.327992 0.337549 0.344975 0.353080 0.361633 0.369218 0.371842 0.374161 0.378024 0.384410 0.389782 0.399565 0.408594 0.414614 0.419928 0.427114 0.430232 0.433871 0.444421 0.448575 0.455145 0.470196 0.480140 0.485289 0.492274 0.502771 0.512593 0.516257 0.522018 0.550289 0.563571 0.588620 0.603877 0.619976 0.625384 0.627881 0.645707 0.668608 0.680990 0.682873 0.690163 0.710258 0.735339 0.763066 0.791833 0.799180 0.835458 0.839376 0.871729 0.875800 0.884704 0.914136 0.917040 0.930024 0.941184 0.942011 0.954594 0.966741 0.989343 1.004231 1.016668 1.035910 1.054599 1.064260 1.072018 1.081995 1.097447 1.118304 1.125093 1.129551 1.133198 1.154555 1.175169 1.186661 1.209616 1.214207 1.234616 1.277508 1.293884 1.319215 1.361665 1.393837 1.425919 1.441647 1.491458 1.524652 1.751355 22.298033 22.482828 22.520147 22.543491 22.580921 22.587848 22.611095 22.653440 22.656518 22.674432 22.685610 22.780822 31.372777 31.404513 31.468031 31.518420 31.573312 41.582290 29.117582 22.047435 22.046610 22.046977 22.050506 22.045408 15.956624 15.954152 15.959200 15.957058 15.953473 15.954909 15.956006 15.955961 15.954306 15.957959 15.957557 15.956497 2.071343 2.305353 2.311551 1.957896 1.581995 1.856420 1.539215 1.661832 1.720110 1.393716 1.706458 1.577671 1.624952 1.495151 1.495253 1.620394 1.394086 1.324490 1.506641 1.319528 1.504297 1.307510 1.234133 1.394900 1.388216 1.231202 1.244006 1.119084 1.145346 1.146932 1.292012 1.502685 1.841605 1.390153 1.381109 1.281896 1.519667 1.368073 1.275797 1.214532 1.382040 1.314127 1.414788 1.324746 1.885851 1.851465 2.253616 1.971599 1.805648 1.983467 1.693076 1.753277 1.958624 1.397794 1.441864 1.310100 1.706536 1.115090 1.663203 1.387708 1.250436 1.383796 1.418306 1.545227 1.174764 1.239814 1.235318 1.519974 1.294841 1.188272 1.238209 1.350632 1.199671 1.059271 1.259387 1.317274 1.559814 1.395145 1.349182 1.528764 1.699061 1.566212 1.348653 1.525524 1.297650 1.364142 1.889471 1.635899 1.575928 1.480803 1.512797 1.582752 1.552199 1.726085 1.597729 1.702870 1.561423 1.665202 1.941266 1.725644 1.936905 2.016848 1.970851 1.980209 1.812009 2.105070 2.013031 2.195195 1.931244 2.316278 1.998442 2.026756 2.016538 1.776688 2.413588 2.069076 2.387334 2.166793 2.226558 2.161163 2.100496 2.044164 1.932502 2.467205 2.122147 2.050638 2.211851 2.106499 2.062016 2.563209 2.595186 2.184164 2.200710 2.232610 2.437867 2.297656 2.242400 2.313373 2.412327 2.467428 2.294526 2.497387 2.592583 2.869540 2.963377 2.831453 2.985303 2.923227 2.865734 2.886999 3.016653 2.788962 2.988832 2.898592 2.963531 2.875394 2.743905 2.636945 2.731524 2.801842 2.719852 2.860662 2.799215 2.644950 2.728429 2.764372 2.704120 2.676780 2.626852 2.746977 2.871416 2.714233 3.185101 3.027010 3.327436 2.846221 3.077746 3.468456 3.453935 3.732118 3.907810 5.182804 57.412351 57.413853 57.407708 57.396161 57.404717 57.401782 57.406575 57.385530 57.376716 57.396236 57.395988 57.382043 80.104027 80.093223 80.053659 80.066527 80.042166 105.843071 8.125586216491D+02 PT7719.700S Sun Mar 4 07:07:06 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.218170 -0.083046 -0.023769 -0.164888 -0.342161 -0.532076 -0.012974 -0.393226 -0.712337 -0.697306 -0.646753 0.054463 0.225910 -0.362192 -0.358841 -0.212379 -0.246398 0.067040 0.242858 0.209211 0.212377 0.223124 0.206293 0.253932 0.225998 0.220095 0.219606 0.228079 0.289094 0.233249 0.250377 0.250806 0.231407 0.234416 0.330048 0.295178 0.302950 0.00000 -14.00974 -9.99730 -9.93879 -9.93558 -9.93166 -9.91686 -9.91056 -9.90801 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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 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13251 0.85919 0.97061 0.86513 1.03947 1.18297 1.15425 0.33227 0.36253 0.37577 1.15930 0.83099 0.83548 0.70399 0.92615 1.09868 1.00293 0.07382 0.30584 0.14716 1.16013 0.82990 0.92019 0.84654 0.89943 0.85577 1.03703 0.07999 0.19165 0.19526 1.15979 0.83021 0.88541 0.83523 0.97849 0.92431 0.98872 0.18359 0.21380 0.16889 1.15921 0.83117 0.82895 0.70638 1.15504 0.91107 1.01274 0.41485 0.15317 0.21477 1.15944 0.83102 0.85220 0.77226 1.00191 0.81968 1.20400 0.22402 0.11833 0.52082 1.17437 0.81412 0.73616 0.55061 0.85908 0.93513 0.79197 0.00809 0.10009 0.03760 1.17429 0.81424 0.72306 0.63524 0.86324 0.88391 0.91243 0.11377 0.10740 0.16487 1.17423 0.81432 0.72428 0.70518 0.94556 0.87232 0.89373 0.25197 0.14366 0.17174 1.17425 0.81437 0.72418 0.68785 0.92047 0.87553 0.90874 0.21705 0.15299 0.20881 1.17423 0.81441 0.73695 0.69168 0.96240 0.89109 0.84404 0.20312 0.16061 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N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.274696 -0.084347 -0.015878 -0.168445 -0.387356 -0.503668 -0.007233 -0.392454 -0.696998 -0.684262 -0.619690 0.097214 0.191351 -0.375455 -0.367514 -0.211384 -0.250574 0.136796 0.258417 0.209734 0.203494 0.211085 0.194999 0.277504 0.218769 0.215749 0.219115 0.231995 0.253483 0.232305 0.245324 0.250951 0.228883 0.229821 0.331150 0.300664 0.301149 0.00000 -6.68512460e-01 -1.01340857e-01 5.65792770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6992 -0.2576 1.4381 2.2409 -87.4169 -103.3527 -110.5915 -4.2704 -0.7062 5.1491 13.0368 -2.8990 -10.1378 -4.2704 -0.7062 5.1491 35.3967 -7.6326 -22.2947 18.5156 -4.5424 -4.7659 -13.2575 -15.5423 -14.0660 -2.9848 -4479.8638 -1561.7053 -828.0450 27.5634 -37.2549 52.7903 -205.5576 -47.6278 -328.1409 -1033.2679 -944.9559 -468.5804 -67.5478 -66.0964 -24.8392 0 -816.5199679 8.552E-9 2.021E-5 9.6925565,-2.155336,-7.5372204,-3.1749274,-0.5250467,3.8282225 C01 [X(C12H19N5O1)] -0.6685125 -0.1013409 0.5657928 @ 0.000004859 -0.000048529 0.000013298 -0.000039561 0.000008923 -0.000015556 0.000070081 -0.000022541 -0.000029274 -0.000005452 0.000045600 0.000048572 -0.000007843 0.000077166 0.000045100 -0.000012055 -0.000069971 -0.000057479 0.000014673 -0.000012292 0.000019996 -0.000000524 -0.000006339 -0.000011604 0.000007817 0.000008887 -0.000033059 0.000001029 0.000000069 0.000002965 0.000034508 0.000013335 -0.000030669 -0.000005093 -0.000017380 -0.000008740 -0.000003329 -0.000005285 -0.000005719 -0.000015912 -0.000000042 0.000001670 0.000003793 -0.000003894 -0.000000477 0.000010135 0.000003128 -0.000000535 0.000000965 0.000000914 0.000003726 -0.000049440 0.000045452 -0.000024187 -0.000016114 -0.000001886 0.000003117 -0.000000394 -0.000002751 0.000005071 0.000000107 0.000001018 0.000001034 0.000000379 -0.000001631 0.000006679 -0.000010765 0.000004911 0.000002188 0.000013937 0.000006845 0.000006921 0.000002545 0.000003378 0.000001789 -0.000002730 -0.000002368 0.000001673 0.000003704 -0.000004739 0.000002833 -0.000019393 -0.000007455 0.000001729 -0.000005366 -0.000011173 0.000007012 -0.000008670 -0.000000223 0.000020049 0.000006956 -0.000004394 0.000002287 0.000003140 -0.000000357 0.000002420 -0.000005109 -0.000002009 0.000000693 0.000002796 0.000005604 0.000001559 -0.000001070 0.000002177 -0.000003985 -0.000002275 -0.000000547 0.000014826 0.000029672 -0.000001602 0.000004076 230.16129999999987 AuxInfo=1/0/N:10,9,11,8,17,16,15,14,7,13,12,18,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000266215 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H19N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.16129999999987 0 1 AuxInfo=1/0/N:10,9,11,8,17,16,15,14,7,13,12,18,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32737.inp" -scrdir="/scratch/" chk=000266215-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000050 0.096412 0.028282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.061216e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1337.4160214876 218 508 218 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.16129999999987 AuxInfo=1/0/N:10,9,11,8,17,16,15,14,7,13,12,18,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.620171 0.000000 2.938387 1.360191 0.000000 3.177484 2.257937 1.318184 0.000000 2.321127 4.665904 3.671353 4.168365 0.000000 2.809434 5.190492 4.491081 5.205628 1.422614 0.000000 4.293877 1.496575 2.503687 2.729356 5.822296 6.342698 0.000000 5.743380 2.514962 3.741117 4.086934 7.136753 7.551140 1.545305 0.000000 3.859780 2.486934 3.269624 3.409162 5.821455 6.152400 1.549286 2.585090 0.000000 6.613667 3.074327 4.080593 4.386071 7.659949 8.212785 2.583397 1.543580 3.965772 0.000000 4.090785 1.466727 2.376402 3.571581 4.772019 4.943765 2.584063 3.037121 3.264521 3.567814 0.000000 3.146534 3.523630 2.285318 1.419679 3.655045 4.928832 4.126998 5.506349 4.603591 5.734690 4.652417 0.000000 2.467202 4.139209 2.846186 2.518930 2.437505 3.785393 4.965178 6.407632 5.171480 6.781823 4.958093 1.433952 0.000000 4.466008 4.635932 3.498741 2.418444 4.843201 6.194587 5.025926 6.287488 5.607720 6.305875 5.862179 1.420294 2.462210 0.000000 3.546775 5.539899 4.220251 3.786919 2.968842 4.329329 6.346407 7.785862 6.522822 8.084816 6.324219 2.457343 1.418937 2.814583 0.000000 5.134185 5.915795 4.682803 3.724932 5.123004 6.529647 6.391300 7.684223 6.868787 7.689447 7.047340 2.460917 2.845292 1.408054 2.441238 0.000000 4.767965 6.299118 4.976933 4.265025 4.348890 5.727904 6.962939 8.350737 7.271653 8.488444 7.249097 2.847729 2.467901 2.446363 1.411633 1.415715 0.000000 1.271330 3.866783 2.818564 3.037076 1.395936 2.467550 4.803507 6.236389 4.732843 6.847442 4.345779 2.577045 1.508308 3.857508 2.514908 4.345095 3.824416 0.000000 4.496999 2.072500 2.571724 2.263380 6.006065 6.738480 1.105507 2.175292 2.168562 2.771152 3.428889 3.623515 4.699209 4.272830 5.991889 5.665086 6.406400 4.865685 0.000000 6.329234 3.441845 4.584928 4.707400 7.942030 8.360296 2.147118 1.107446 2.733268 2.181723 4.057550 6.107920 7.068442 6.780463 8.421568 8.179176 8.918991 6.936283 2.523307 0.000000 5.911647 2.792839 4.143321 4.754708 7.233538 7.445431 2.190542 1.108649 2.858090 2.191541 2.759310 6.148102 6.872268 7.077732 8.282003 8.447479 8.986145 6.475695 3.096875 1.768337 0.000000 4.710092 3.442310 4.195106 4.084825 6.788204 7.153081 2.188276 2.864052 1.105156 4.255407 4.284750 5.248948 5.930393 6.071077 7.218558 7.331077 7.845130 5.618864 2.490278 2.562126 3.264618 0.000000 4.111475 2.830952 3.782871 4.223226 5.984974 6.063077 2.208258 2.834206 1.106296 4.309748 3.089111 5.390038 5.771924 6.513512 7.140754 7.744709 8.025612 5.074731 3.101542 3.043460 2.661075 1.787929 0.000000 2.916097 2.678559 3.003139 2.997210 5.038440 5.430843 2.193648 3.535183 1.103827 4.770814 3.551817 3.952207 4.344534 5.019813 5.640779 6.170953 6.443726 3.866137 2.520864 3.762761 3.844237 1.794102 1.793349 0.000000 6.360915 2.762722 3.644047 4.166317 7.092822 7.646346 2.853069 2.202013 4.325881 1.105475 3.046533 5.425682 6.379279 6.061892 7.656379 7.392856 8.104660 6.434224 3.106251 3.110134 2.584479 4.847987 4.604680 4.987009 0.000000 7.630707 4.071270 5.141771 5.491042 8.662789 9.140291 3.541423 2.199520 4.777525 1.105060 4.325149 6.836083 7.875229 7.376342 9.179331 8.754057 9.575926 7.898130 3.796631 2.542778 2.520254 4.955717 4.979596 5.682711 1.788608 0.000000 6.804183 3.471575 4.212764 4.194013 7.880287 8.594971 2.853376 2.195238 4.258001 1.105591 4.293222 5.465449 6.669249 5.803187 7.889661 7.175520 8.118043 6.963880 2.591057 2.527471 3.111924 4.405845 4.836708 4.952531 1.780602 1.787837 0.000000 4.004074 2.133761 3.070525 4.178878 4.952291 4.868347 2.851342 3.288531 3.002835 4.179490 1.106958 5.238029 5.394011 6.524833 6.765601 7.687557 7.796366 4.533432 3.852278 4.146933 2.768056 4.018215 2.482914 3.311035 3.867647 4.841988 4.968284 0.000000 3.900335 2.081778 2.371935 3.687782 4.043739 4.195720 3.469142 4.070911 4.108296 4.409764 1.100333 4.492370 4.564858 5.743238 5.836707 6.789431 6.831943 3.894835 4.151891 5.110218 3.844426 5.178324 3.970617 4.156881 3.700744 5.184797 5.049470 1.796627 0.000000 5.186885 2.131993 3.168684 4.282372 5.762212 5.923248 2.950768 2.833966 3.868063 3.049273 1.104614 5.437072 5.882952 6.524857 7.230200 7.754025 8.065285 5.388765 3.788213 3.901388 2.404200 4.758036 3.651246 4.377964 2.426387 3.605769 3.939933 1.796568 1.797025 0.000000 5.187609 4.687202 3.767127 2.589447 5.771044 7.078473 4.842854 5.943048 5.579324 5.816581 6.015146 2.161291 3.443067 1.094896 3.909267 2.185569 3.446496 4.728669 3.933936 6.343820 6.844100 5.909090 6.560882 5.163006 5.681767 6.840481 5.160959 6.729950 6.049567 6.541213 0.000000 3.726305 6.215212 4.934226 4.683471 2.734927 3.932642 7.096878 8.551343 7.139462 8.930621 6.828429 3.448486 2.173504 3.909957 1.096335 3.433485 2.173178 2.695176 6.855145 9.210816 8.950804 7.877665 7.644754 6.202272 8.464901 10.017072 8.818445 7.168397 6.244560 7.782290 5.004500 0.000000 6.201131 6.794604 5.617773 4.589761 6.197221 7.607867 7.165399 8.380197 7.699545 8.274061 7.976870 3.449831 3.940891 2.171714 3.436542 1.095646 2.182164 5.439468 6.340576 8.811813 9.214635 8.068836 8.630361 7.050867 8.020606 9.302256 7.645702 8.657012 7.755808 8.617552 2.519062 4.341509 0.000000 5.652183 7.380746 6.049867 5.359881 5.033383 6.352643 8.055315 9.445185 8.327833 9.563212 8.291031 3.942745 3.456351 3.440909 2.177583 2.185391 1.095031 4.688922 7.489635 10.005497 10.078708 8.883116 9.071433 7.467822 9.163338 10.645903 9.170911 8.826132 7.821228 9.111096 4.357601 2.502145 2.521089 0.000000 3.232629 5.085530 3.985019 4.458346 1.021125 2.080238 6.339823 7.598617 6.541041 7.935761 5.182160 3.786282 2.598371 4.807588 2.837000 4.934200 4.096069 2.109864 6.447223 8.462189 7.735361 7.516960 6.756724 5.812559 7.268634 8.932651 8.110664 5.529575 4.334984 6.074340 5.758647 2.576584 5.956958 4.691777 0.000000 2.955534 5.867186 5.182872 5.754488 2.022759 1.030605 6.877237 8.147240 6.479010 8.928294 5.701867 5.400830 4.170173 6.624026 4.558095 6.863032 5.961894 2.834532 7.253273 8.872797 8.046931 7.406477 6.376604 5.663137 8.443697 9.868410 9.286490 5.496341 5.061418 6.723984 7.546943 4.007383 7.929276 6.500492 2.752926 0.000000 2.655007 4.577138 4.120597 4.997879 2.018518 1.031778 5.705056 6.818071 5.476091 7.555400 4.158740 5.009784 4.085234 6.370926 4.901376 6.910286 6.283069 2.662376 6.238736 7.629129 6.611382 6.505929 5.257572 4.869306 7.020697 8.432148 8.034212 3.954908 3.486919 5.131759 7.147341 4.683383 8.002854 7.019875 2.754172 1.684448 0.000000 C12H19N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.16129999999987 AuxInfo=1/0/N:10,9,11,8,17,16,15,14,7,13,12,18,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5838836 0.2692235 0.2074690 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= 54391 LenC2= 9642 LenP2D= 30955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.04D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -816.132958543308 -815.553134744909 0.579823798399 -816.030842549304 -0.477707804395 -816.187222403062 -0.156379853758 -816.467151540352 -0.279929137290 -816.483731366744 -0.016579826392 -816.516100273531 -0.032368906787 -816.519436689068 -0.003336415537 -816.519833471791 -0.000396782723 -816.519910401900 -0.000076930109 -816.519917018326 -0.000006616426 -816.519957796439 -0.000040778114 -816.519957822372 -0.000000025932 -816.519958037816 -0.000000215444 -816.519958105568 -0.000000067753 -816.519958122282 -0.000000016714 -816.519958123200 -0.000000000918 -816.519958123473 -0.000000000273 -816.519958123487 -0.000000000015 -816.519958123503 -0.000000000015 -816.519958124 20 8.125585297958e+02 -4.577721838377e+03 1.611227328970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186759. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 6.71D+02 1.83D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.20D+02 2.24D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 5.15D-01 6.79D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.40D-04 9.02D-04. 65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.21D-08 1.21D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.15D-12 9.30D-08. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 6.31D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 516 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.510 28.942 191.752 4.579 -1.132 112.750 476.086 84.319 366.373 13.834 -13.076 196.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2615.500S Sun Mar 4 07:18:14 2018 -18.72781 -14.06852 -14.05608 -14.04276 -14.01666 -14.00975 -9.99730 -9.93880 -9.93558 -9.93167 -9.91687 -9.91057 -9.90802 -9.90492 -9.90248 -9.90212 -9.88716 -9.88111 -0.97622 -0.94728 -0.88323 -0.84987 -0.77828 -0.73579 -0.73031 -0.69657 -0.67839 -0.66327 -0.64254 -0.59451 -0.57630 -0.55915 -0.54328 -0.53616 -0.50194 -0.48175 -0.46264 -0.45668 -0.44724 -0.43082 -0.42538 -0.41269 -0.40291 -0.39401 -0.38139 -0.37864 -0.36884 -0.36226 -0.35594 -0.35358 -0.34759 -0.33516 -0.32687 -0.32224 -0.32025 -0.31047 -0.30921 -0.30072 -0.29620 -0.28561 -0.24022 -0.22936 -0.22383 -0.20814 -0.19924 -0.19623 -0.17335 -0.07422 -0.05049 -0.02104 0.00215 0.05344 0.07505 0.08138 0.08407 0.08707 0.09952 0.10477 0.11016 0.12410 0.12568 0.12825 0.13409 0.13473 0.14119 0.14220 0.14789 0.15255 0.15909 0.16170 0.17548 0.17673 0.18269 0.19134 0.19310 0.20037 0.20214 0.20742 0.21548 0.23071 0.23543 0.23710 0.24893 0.25713 0.26556 0.27648 0.28006 0.28476 0.28603 0.29757 0.30560 0.31185 0.31774 0.32797 0.33755 0.34502 0.35307 0.36161 0.36921 0.37183 0.37417 0.37800 0.38443 0.38978 0.39955 0.40858 0.41460 0.41991 0.42709 0.43021 0.43387 0.44442 0.44856 0.45514 0.47018 0.48015 0.48527 0.49227 0.50276 0.51259 0.51623 0.52202 0.55030 0.56356 0.58863 0.60387 0.61997 0.62536 0.62788 0.64571 0.66862 0.68097 0.68287 0.69016 0.71026 0.73535 0.76306 0.79183 0.79916 0.83545 0.83938 0.87173 0.87580 0.88472 0.91415 0.91704 0.93002 0.94118 0.94201 0.95460 0.96675 0.98932 1.00423 1.01667 1.03590 1.05460 1.06426 1.07201 1.08199 1.09743 1.11828 1.12509 1.12954 1.13318 1.15453 1.17515 1.18665 1.20962 1.21418 1.23461 1.27748 1.29390 1.31920 1.36166 1.39382 1.42593 1.44165 1.49146 1.52463 1.75135 22.29803 22.48283 22.52015 22.54349 22.58092 22.58785 22.61110 22.65344 22.65652 22.67443 22.68560 22.78082 31.37276 31.40451 31.46803 31.51841 31.57330 41.58229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.274723 -0.084242 -0.015872 -0.168433 -0.387441 -0.503668 -0.007571 -0.391954 -0.696914 -0.684456 -0.619867 0.097025 0.191230 -0.375286 -0.367435 -0.211366 -0.250584 0.136929 0.258436 0.209665 0.203394 0.211095 0.195016 0.277492 0.218789 0.215766 0.219125 0.232029 0.253550 0.232322 0.245278 0.250972 0.228883 0.229844 0.331164 0.300663 0.301142 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 O N N N N N C C C C C C C C C C C C -0.274723 -0.084242 -0.015872 -0.168433 -0.056277 0.098138 0.250866 0.021106 -0.013310 -0.030776 0.098033 0.097025 0.191230 -0.130008 -0.116463 0.017517 -0.020740 0.136929 0.00000 6.54778981e-01 1.33744530e-01 -5.74939959e-01 2.57509723e+02 2.89416873e+01 1.91752287e+02 4.57880338e+00 -1.13153254e+00 1.12749900e+02 -7.9208 -7.5770 -0.0006 -0.0006 -0.0001 4.3518 20.6585 27.2468 42.4837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1954 26.8229 42.4454 67.8309 82.9956 105.5435 114.4954 122.2849 133.4802 137.2892 155.2008 182.5704 201.3208 202.3674 225.4997 247.9636 263.6385 291.7671 300.7700 321.3966 350.8477 379.1356 397.6590 414.9884 486.6152 512.7402 519.6533 554.1379 562.2744 574.2426 642.2780 665.9059 705.6792 718.2559 762.1383 771.4500 789.3347 798.4345 842.4295 867.4271 878.4089 889.5517 954.4445 962.0316 985.0504 992.8220 1023.0201 1027.9606 1038.3645 1044.0073 1081.2536 1105.4926 1113.3433 1118.3736 1169.5350 1174.6745 1184.1926 1191.7588 1237.8157 1253.3666 1270.8605 1274.6380 1284.5184 1292.1046 1299.5048 1340.4313 1354.3030 1372.0304 1382.0048 1389.4765 1393.7427 1425.7658 1427.6493 1429.6529 1461.3241 1464.9150 1472.1422 1474.2170 1476.0226 1480.5696 1482.0747 1490.8952 1561.6828 1582.7827 1604.7819 1679.9871 2972.8669 2977.4157 2980.7112 2981.9856 3019.0235 3034.6732 3052.3986 3073.7847 3077.9350 3079.6559 3093.4152 3119.5227 3126.1623 3135.9894 3153.7503 3168.1014 3379.3142 3491.9583 3551.2481 3.8931 3.2839 4.8907 4.1639 4.3148 4.3263 2.3447 1.5599 1.7892 2.1202 2.4915 1.3207 1.0650 1.6271 3.9095 2.6786 4.0214 3.8727 3.7488 3.7890 3.8547 4.4653 4.6936 3.6454 4.4280 4.0135 3.3628 2.8938 3.3130 1.4339 5.8473 5.0038 4.6400 2.9036 2.3730 1.7315 1.7569 1.2831 4.6436 2.7531 1.5859 3.4135 1.3816 1.3064 1.3182 1.5031 2.3371 2.7133 2.2832 2.9837 1.8490 2.1474 1.7652 1.4440 1.0932 2.1238 3.3870 3.0008 1.8487 1.9493 2.0714 1.9355 1.2038 1.7898 1.3129 1.5638 5.8520 1.7820 4.8264 1.2082 1.2652 2.1768 1.3434 1.6419 1.0836 2.5044 1.0572 1.0464 1.0455 1.0542 1.0662 1.0747 6.3579 7.6265 6.6010 1.0621 1.0395 1.0460 1.0375 1.0479 1.0878 1.0947 1.0995 1.0995 1.0993 1.0997 1.1010 1.0980 1.0858 1.0892 1.0939 1.1004 1.0428 1.0979 1.0795 0.0009 0.0014 0.0052 0.0113 0.0175 0.0284 0.0181 0.0137 0.0188 0.0235 0.0354 0.0259 0.0254 0.0393 0.1171 0.0970 0.1647 0.1942 0.1998 0.2306 0.2796 0.3782 0.4373 0.3699 0.6178 0.6217 0.5350 0.5235 0.6171 0.2786 1.4212 1.3073 1.3614 0.8826 0.8121 0.6071 0.6449 0.4819 1.9416 1.2205 0.7210 1.5914 0.7415 0.7123 0.7536 0.8729 1.4411 1.6893 1.4504 1.9161 1.2737 1.5462 1.2892 1.0641 0.8810 1.7266 2.7984 2.5111 1.6689 1.8042 1.9711 1.8528 1.1703 1.7605 1.3063 1.6554 6.3239 1.9765 5.4311 1.3744 1.4480 2.6072 1.6132 1.9772 1.3633 3.1665 1.3499 1.3399 1.3420 1.3615 1.3799 1.4074 9.1359 11.2569 10.0159 1.7662 5.4131 5.4634 5.4308 5.4900 5.8418 5.9399 6.0356 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