Gaussian 09 GINC-KIMIK2132 CBGUSER 000086054 EM64L-G09RevD.01 13-Jun-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 274.21209999999985 0 1 AuxInfo=1/0/N:22,19,21,10,16,11,14,15,9,17,18,12,20,8,6,13,5,7,2,4,3,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s2s5;;s6;s5;s8s9;s6;s3;s8;s8;s7;s13s14;s13s15;s10;s2s12;s16s19;s3;s9;s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13910.inp" -scrdir="/scratch/" chk=000086054.chk nprocshared=8 mem=31GB #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 000086054 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R38 R39 1 2 2 3 3 3 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 22 22 22 4 7 20 4 13 22 6 7 10 9 12 16 11 14 15 11 23 19 25 24 20 26 17 18 17 27 18 28 21 29 30 31 21 32 33 34 35 36 37 1.2353 1.3464 1.3528 1.3737 1.4104 1.4827 1.4013 1.4107 1.4051 1.4611 1.3876 1.3922 1.4736 1.3852 1.3854 1.3503 1.0862 1.392 1.087 1.0882 1.3801 1.0852 1.3949 1.395 1.395 1.0853 1.395 1.0869 1.3971 1.0885 1.0865 1.0847 1.3894 1.0858 1.0851 1.0861 1.0962 1.0959 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 13 1 6 6 7 5 5 9 2 2 5 11 11 14 6 6 11 5 5 19 8 8 9 6 6 20 3 3 17 8 8 17 8 8 18 7 7 21 13 13 14 13 13 15 10 10 21 2 2 12 16 16 19 3 3 3 35 35 36 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 13 22 22 3 7 10 10 9 12 12 5 16 16 14 15 15 11 23 23 19 25 25 9 24 24 20 26 26 17 18 18 17 27 27 18 28 28 21 29 29 14 30 30 15 31 31 21 32 32 12 33 33 19 34 34 35 36 37 36 37 37 118.2106 121.0425 122.7337 116.2238 115.5369 118.0757 121.5859 120.3384 123.0882 120.2071 116.7047 121.8573 120.0863 118.0564 119.311 119.3093 121.3797 124.9612 113.1628 121.8539 120.3977 121.9671 117.635 124.9819 115.9164 119.096 117.5278 122.3 120.1722 120.002 119.9984 119.9995 119.3073 123.1823 117.4958 119.3165 121.4783 119.2052 121.6148 119.8014 118.5838 120.0064 122.5175 117.4755 119.9907 123.7887 116.2206 119.5738 120.2123 120.2139 124.1214 115.0437 120.8349 120.0189 119.9109 120.0702 110.9858 112.1979 110.9911 105.9509 110.5482 105.9498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 20 20 7 7 13 22 4 4 22 22 4 4 4 13 13 13 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 9 9 2 2 5 5 14 14 15 15 11 11 15 15 11 11 14 14 6 6 23 23 5 5 25 25 6 6 26 26 3 3 18 18 3 3 17 17 8 8 27 27 8 8 28 28 7 7 29 29 10 10 32 32 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 7 7 20 20 4 4 13 13 13 13 22 22 22 22 22 22 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 5 16 12 33 1 1 17 18 17 18 35 36 37 35 36 37 9 12 9 12 2 16 2 16 19 25 19 25 11 23 11 23 20 26 20 26 21 29 21 29 9 24 9 24 17 27 17 27 18 28 18 28 8 24 8 24 21 32 21 32 2 33 2 33 14 30 14 30 15 31 15 31 13 30 13 30 13 31 13 31 19 34 19 34 16 34 16 34 0.0035 179.9928 0.0023 -179.9745 179.9986 0.0616 0.0606 -179.9543 -179.9984 -0.0133 118.2556 -0.0657 -118.3893 -61.6842 179.9944 61.6708 179.9498 0.0104 -0.0542 -179.9936 -0.0098 -179.9993 179.9942 0.0047 179.9975 0.1749 -0.0066 -179.8292 91.9463 -89.7388 -88.1123 90.2026 -0.005 179.9191 -179.9482 -0.0241 -179.9923 0.0034 -0.0026 179.9931 20.0074 -160.8734 -160.0025 19.1167 -179.9977 1.4314 0.0124 -178.5585 -179.9997 0.086 -0.0098 -179.9241 179.0733 -0.0201 0.8973 -178.196 0.0063 -179.9578 179.8365 -0.1276 -0.0016 179.974 -179.9273 0.0482 -179.9986 -0.3175 0.0162 179.6973 -179.9988 -0.0058 -0.0137 179.9793 -0.0155 -179.7124 178.6361 -1.0608 0.0104 -179.9831 179.9266 -0.0669 0.0024 179.9947 -179.9933 -0.001 -0.0042 -179.9965 179.9599 -0.0324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 222 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= 13203 NPrTT= 68403 LenC2= 10573 LenP2D= 33868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.23D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00452 0.00569 0.01068 0.01547 0.01883 0.01899 0.01979 0.01984 0.02018 0.02050 0.02072 0.02103 0.02125 0.02148 0.02150 0.02155 0.02156 0.02162 0.02181 0.02183 0.02193 0.02212 0.02213 0.02220 0.02247 0.02256 0.02312 0.02337 0.02454 0.02673 0.03289 0.07180 0.07667 0.14033 0.14674 0.15864 0.15981 0.15996 0.16000 0.16000 0.16001 0.16017 0.16032 0.16068 0.16108 0.16157 0.16310 0.16462 0.20311 0.21991 0.22069 0.22311 0.22500 0.22564 0.22790 0.23757 0.24372 0.24471 0.24585 0.24841 0.25605 0.26180 0.28776 0.31320 0.32939 0.34100 0.34128 0.34169 0.34825 0.35001 0.35088 0.35133 0.35190 0.35233 0.35271 0.35314 0.35329 0.35372 0.35392 0.35546 0.35815 0.36183 0.38731 0.42012 0.42215 0.42436 0.43372 0.44145 0.44515 0.44952 0.45504 0.45681 0.46262 0.46956 0.47206 0.47396 0.47682 0.48741 0.50307 0.52213 0.53407 0.55350 0.62730 0.87728 RFO step: Lambda=-7.38848541D-08. 1 2 0.00059491 0.00000023 0.00000011 0.00000007 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 R38 R39 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 D81 D82 D83 D84 D85 D86 D87 D88 2.41753 2.62894 2.54925 2.67399 2.69485 2.78304 2.74885 2.74548 2.70932 2.77866 2.66572 2.70658 2.77170 2.70101 2.68857 2.59438 2.07205 2.64131 2.06843 2.07785 2.68963 2.06802 2.69700 2.68240 2.64535 2.06952 2.65883 2.07258 2.63731 2.06780 2.06250 2.06634 2.70232 2.07034 2.07262 2.06995 2.08597 2.08340 2.08595 2.03948 2.02686 2.11547 2.14086 2.00036 2.06125 2.16170 2.06015 2.11552 2.04089 2.12649 2.15075 2.04325 2.08917 2.16004 2.07854 2.04460 2.18849 2.03017 2.06451 2.11339 2.09516 2.07450 2.21326 2.00437 2.06527 2.10625 2.10550 2.07079 2.10888 2.09620 2.07811 2.12623 2.09279 2.06413 2.12655 2.07961 2.07702 2.10641 2.04429 2.13248 2.09550 2.08318 2.10450 2.09536 2.10721 2.08061 2.10413 2.09127 2.08777 2.16760 2.02448 2.09100 2.09290 2.09969 2.09058 1.93298 1.86325 1.93270 1.91051 1.91323 1.91044 -0.00402 -3.13999 -0.01091 -3.13704 -3.14099 0.00081 0.00447 -3.14005 -3.13734 0.00133 2.07972 0.00117 -2.07715 -1.06165 -3.14020 1.06467 3.10615 -0.01043 -0.04961 3.11700 0.01468 -3.13268 -3.11359 0.02224 3.13592 -0.02368 -0.01983 3.10376 2.80985 -0.32739 -0.35799 2.78795 -0.00307 3.09957 -3.11948 -0.01684 3.12623 -0.01057 -0.00995 3.13645 -0.08690 3.08116 3.05828 -0.05685 3.13904 -0.01229 -0.00607 3.12578 -3.13851 -0.00108 0.00644 -3.13933 3.11006 -0.05882 -0.03597 3.07834 0.00485 3.14083 -3.11895 0.01703 0.01481 3.14038 -3.08860 0.03698 -3.14117 0.00434 0.00332 -3.13436 3.14150 -0.00021 -0.00297 3.13851 0.00130 3.13893 -3.13070 0.00693 -0.00203 3.13967 -3.13946 0.00224 -0.00546 -3.14040 3.13109 -0.00385 0.00820 -3.14001 -3.12780 0.00718 -0.00009 0.00004 -0.00001 0.00009 0.00001 -0.00002 0.00004 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00003 0.00007 -0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 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-0.00001 -0.00003 0.00003 0.00002 -0.00008 0.00003 -0.00001 0.00001 0.00003 -0.00010 0.00002 -0.00009 0.00013 -0.00089 -0.00083 0.00043 0.00039 0.00036 0.00032 -0.00063 -0.00059 -0.00059 -0.00057 -0.00052 -0.00052 -0.00012 -0.00004 -0.00002 0.00006 0.00017 0.00004 0.00007 -0.00005 -0.00006 -0.00006 0.00004 0.00004 0.00051 0.00018 0.00042 0.00009 -0.00014 -0.00008 -0.00005 0.00000 -0.00009 -0.00009 0.00003 0.00003 0.00009 -0.00032 0.00008 -0.00034 -0.00001 -0.00012 0.00000 -0.00010 0.00000 0.00005 -0.00001 0.00004 -0.00045 -0.00002 -0.00010 0.00032 -0.00001 -0.00002 -0.00001 -0.00002 0.00021 -0.00001 0.00016 -0.00006 -0.00002 0.00001 0.00002 0.00004 0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00003 0.00010 0.00008 0.00002 -0.00002 -0.00003 -0.00007 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00003 2.41742 2.62909 2.54919 2.67421 2.69483 2.78298 2.74897 2.74548 2.70936 2.77871 2.66569 2.70657 2.77169 2.70107 2.68855 2.59438 2.07204 2.64134 2.06842 2.07785 2.68973 2.06804 2.69700 2.68242 2.64534 2.06952 2.65884 2.07259 2.63733 2.06780 2.06252 2.06635 2.70232 2.07035 2.07264 2.06996 2.08601 2.08341 2.08594 2.03943 2.02670 2.11552 2.14096 2.00045 2.06126 2.16173 2.06010 2.11559 2.04085 2.12647 2.15076 2.04318 2.08922 2.16006 2.07853 2.04459 2.18849 2.03023 2.06446 2.11340 2.09520 2.07444 2.21323 2.00438 2.06529 2.10629 2.10551 2.07075 2.10882 2.09624 2.07812 2.12624 2.09282 2.06409 2.12655 2.07962 2.07700 2.10639 2.04433 2.13246 2.09549 2.08319 2.10450 2.09536 2.10721 2.08062 2.10413 2.09124 2.08780 2.16763 2.02450 2.09095 2.09289 2.09966 2.09062 1.93300 1.86317 1.93273 1.91050 1.91323 1.91047 -0.00413 -3.13997 -0.01100 -3.13692 3.14130 -0.00001 0.00489 -3.13966 -3.13698 0.00165 2.07908 0.00058 -2.07774 -1.06221 -3.14072 1.06415 3.10603 -0.01047 -0.04963 3.11706 0.01485 -3.13263 -3.11351 0.02219 3.13586 -0.02373 -0.01978 3.10381 2.81036 -0.32721 -0.35757 2.78804 -0.00321 3.09949 -3.11954 -0.01684 3.12614 -0.01065 -0.00992 3.13648 -0.08681 3.08084 3.05836 -0.05718 3.13904 -0.01241 -0.00607 3.12567 -3.13851 -0.00103 0.00642 -3.13929 3.10961 -0.05884 -0.03607 3.07866 0.00484 3.14081 -3.11896 0.01701 0.01502 3.14038 -3.08844 0.03692 -3.14118 0.00435 0.00334 -3.13431 3.14151 -0.00015 -0.00299 3.13853 0.00129 3.13890 -3.13060 0.00700 -0.00201 3.13965 -3.13949 0.00217 -0.00545 -3.14043 3.13109 -0.00388 0.00819 -3.13999 -3.12780 0.00721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.002757 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.956819e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 3 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 22 22 22 4 7 20 4 13 22 6 7 10 9 12 16 11 14 15 11 23 19 25 24 20 26 17 18 17 27 18 28 21 29 30 31 21 32 33 34 35 36 37 1.2793 1.3912 1.349 1.415 1.4261 1.4727 1.4546 1.4528 1.4337 1.4704 1.4106 1.4323 1.4667 1.4293 1.4227 1.3729 1.0965 1.3977 1.0946 1.0996 1.4233 1.0943 1.4272 1.4195 1.3999 1.0951 1.407 1.0968 1.3956 1.0942 1.0914 1.0935 1.43 1.0956 1.0968 1.0954 1.1039 1.1025 1.1038 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 13 1 6 6 7 5 5 9 2 2 5 11 11 14 6 6 11 5 5 19 8 8 9 6 6 20 3 3 17 8 8 17 8 8 18 7 7 21 13 13 14 13 13 15 10 10 21 2 2 12 16 16 19 3 3 3 35 35 36 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 13 22 22 3 7 10 10 9 12 12 5 16 16 14 15 15 11 23 23 19 25 25 9 24 24 20 26 26 17 18 18 17 27 27 18 28 28 21 29 29 14 30 30 15 31 31 21 32 32 12 33 33 19 34 34 35 36 37 36 37 37 116.8535 116.1306 121.2074 122.662 114.6119 118.1008 123.8563 118.0381 121.2106 116.9346 121.8387 123.2291 117.0693 119.7008 123.7614 119.0916 117.1467 125.3914 116.3204 118.2878 121.0882 120.0438 118.8602 126.8106 114.8417 118.3312 120.6795 120.6364 118.6474 120.8296 120.1033 119.0669 121.824 119.9078 118.266 121.8424 119.1528 119.0044 120.6881 117.129 122.1822 120.0636 119.3573 120.5787 120.0553 120.7343 119.2104 120.5578 119.8207 119.6206 124.1942 115.9942 119.8057 119.9142 120.3032 119.7815 110.7519 106.7563 110.7357 109.4642 109.6197 109.4602 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 20 20 7 7 13 22 4 4 22 22 4 4 4 13 13 13 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 9 9 2 2 5 5 14 14 15 15 11 11 15 15 11 11 14 14 6 6 23 23 5 5 25 25 6 6 26 26 3 3 18 18 3 3 17 17 8 8 27 27 8 8 28 28 7 7 29 29 10 10 32 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 7 7 20 20 4 4 13 13 13 13 22 22 22 22 22 22 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 5 16 12 33 1 1 17 18 17 18 35 36 37 35 36 37 9 12 9 12 2 16 2 16 19 25 19 25 11 23 11 23 20 26 20 26 21 29 21 29 9 24 9 24 17 27 17 27 18 28 18 28 8 24 8 24 21 32 21 32 2 33 2 33 14 30 14 30 15 31 15 31 13 30 13 30 13 31 13 31 19 34 19 34 16 34 16 -0.2305 -179.9081 -0.6252 -179.7392 180.0344 0.0465 0.256 -179.9115 -179.7563 0.0762 119.1592 0.0668 -119.0118 -60.8279 -179.9203 61.0011 177.9692 -0.5976 -2.8422 178.591 0.8413 -179.4892 -178.3953 1.2742 179.6749 -1.3566 -1.136 177.8325 160.9925 -18.7579 -20.5116 159.738 -0.176 177.5923 -178.7331 -0.9648 179.1197 -0.6054 -0.5698 179.7051 -4.9789 176.5375 175.2265 -3.2571 179.8539 -0.7044 -0.3478 179.0939 -179.8232 -0.0621 0.3687 -179.8702 178.1932 -3.3701 -2.0608 176.3758 0.2777 179.9564 -178.7027 0.9759 0.8485 179.9307 -176.9635 2.1187 -179.9755 0.2489 0.1902 -179.5854 179.9946 -0.0119 -0.1699 179.8236 0.0746 179.8474 -179.3759 0.3969 -0.1164 179.89 -179.8778 0.1286 -0.3126 -179.9318 179.3983 -0.2208 0.4697 -179.9091 -179.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 AuxInfo=1/0/N:22,19,21,10,16,11,14,15,9,17,18,12,20,8,6,13,5,7,2,4,3,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s2s5;;s6;s5;s8s9;s6;s3;s8;s8;s7;s13s14;s13s15;s10;s2s12;s16s19;s3;s9;s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.617054 0.000000 2.208169 10.724709 0.000000 1.235300 11.390470 1.373680 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13263 0.85896 0.98410 0.91413 0.95960 1.10872 1.26637 0.18691 0.39470 0.44198 1.15970 0.83032 0.88655 0.73941 1.16518 0.94197 0.83611 0.26465 -0.08765 0.26085 1.15934 0.83072 0.84403 0.71536 0.98386 1.07057 0.98724 0.10862 0.29616 0.14611 1.16033 0.82972 0.95139 0.84385 0.96891 0.83738 0.93462 0.01787 0.20880 0.20159 1.17424 0.81365 0.75625 0.41518 0.93187 0.93423 0.79769 -0.14946 -0.07347 0.20120 1.17431 0.81374 0.76041 0.38601 0.92964 0.93865 0.75737 -0.17661 -0.07543 0.18563 1.17426 0.81372 0.76808 0.31961 0.93976 0.90135 0.79927 0.11423 0.03987 0.20077 1.17430 0.81390 0.76082 0.37199 0.92003 0.82770 0.89186 -0.12745 0.02392 -0.20544 1.17431 0.81390 0.74750 0.54147 0.91629 0.78391 0.93744 0.04214 0.25293 0.12863 1.17433 0.81393 0.75210 0.55884 0.95203 0.91715 0.76590 0.17168 0.04057 0.22507 1.17440 0.81392 0.75770 0.50736 0.90948 0.77329 0.93387 0.04533 0.24856 0.13749 1.17431 0.81396 0.75267 0.51785 0.93827 0.93506 0.78350 0.07215 0.08780 0.23905 1.17431 0.81402 0.76821 0.26974 0.82083 0.86572 0.92630 -0.08853 0.08491 -0.06599 1.17432 0.81394 0.75039 0.55971 0.93741 0.81953 0.88541 0.10429 0.19283 0.16184 1.17433 0.81396 0.74942 0.56602 0.92993 0.81846 0.89288 0.11940 0.21595 0.17794 1.17436 0.81395 0.75549 0.53675 0.95185 0.92065 0.75701 0.18104 0.01658 0.21562 1.17430 0.81400 0.74852 0.55186 0.92867 0.82469 0.89359 0.08450 0.20862 0.17372 1.17428 0.81401 0.74810 0.53627 0.94308 0.82682 0.88614 0.06495 0.20923 0.15450 1.17436 0.81406 0.75491 0.52205 0.92655 0.94310 0.76132 -0.02233 0.15966 0.23567 1.17438 0.81410 0.76923 0.48188 0.91766 0.93373 0.75504 0.16025 0.18060 0.21616 1.17438 0.81409 0.75648 0.52460 0.93351 0.93278 0.75878 0.02713 0.06871 0.23593 1.17416 0.81439 0.73036 0.72003 0.93745 0.92549 0.85614 0.22040 0.18472 0.15187 0.51910 0.23196 0.51939 0.23476 0.51820 0.23240 0.51679 0.22792 0.52071 0.23431 0.51915 0.23286 0.51550 0.22330 0.51382 0.20343 0.52043 0.22260 0.52032 0.24268 0.52222 0.22832 0.51990 0.24183 0.51152 0.23779 0.50473 0.20493 0.51151 0.23776 0.6584 -0.9409 2.6665 2.9033 -159.5259 -119.7387 -124.9063 -21.5106 17.7458 0.0418 -24.8023 14.9849 9.8173 -21.5106 17.7458 0.0418 -108.3303 4.1350 -1.9069 -40.1359 -33.9958 142.4094 11.6291 -9.5691 2.6774 -8.0593 -15465.7412 -1204.4297 -526.9401 -1058.2083 749.0865 7.7569 46.0562 -0.7804 -16.9815 -2418.0185 -2410.9706 -317.0970 115.3801 0.3443 -4.0278 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 0 274.21209999999985 AuxInfo=1/0/N:22,19,21,10,16,11,14,15,9,17,18,12,20,8,6,13,5,7,2,4,3,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s2s5;;s6;s5;s8s9;s6;s3;s8;s8;s7;s13s14;s13s15;s10;s2s12;s16s19;s3;s9;s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.905909 0.000000 2.268636 11.010965 0.000000 1.279304 11.630231 1.415017 0.000000 10.881855 2.502256 9.167771 9.605534 0.000000 10.008248 2.902874 8.145626 8.731922 1.454629 0.000000 12.305729 1.391175 10.545465 11.027616 1.452848 2.493510 0.000000 6.322274 6.731095 4.294628 5.083658 5.074480 3.906419 6.366374 0.000000 8.539595 4.372902 6.703853 7.262904 2.548476 1.470406 3.854947 2.539508 0.000000 10.576360 3.774470 9.075719 9.323328 1.433713 2.548572 2.474780 5.334747 3.016665 0.000000 7.775158 5.285150 5.760329 6.525561 3.814374 2.526895 5.008831 1.466718 1.372885 4.347718 0.000000 10.770509 2.450241 8.770709 9.512550 2.442294 1.410636 2.778070 4.491943 2.518016 3.789271 3.038831 0.000000 3.550380 9.587924 1.426053 2.411085 7.783147 6.729429 9.144803 2.868593 5.296977 7.768040 4.334493 7.348001 0.000000 5.459342 7.453992 3.756339 4.180891 5.464598 4.555176 6.865765 1.429311 3.086515 5.376982 2.554266 5.419678 2.449120 0.000000 5.978151 7.681947 3.751281 4.859011 6.283149 5.012635 7.486584 1.422728 3.789993 6.656884 2.490903 5.320619 2.448477 2.433671 0.000000 13.275709 2.408362 11.632467 12.006058 2.494823 3.807366 1.432260 7.567505 5.041858 2.836639 6.280028 4.210150 10.260407 7.912309 8.751923 0.000000 4.059543 8.851655 2.481247 2.781039 6.846164 5.952906 8.257444 2.472379 4.483872 6.667714 3.833803 6.777425 1.427192 1.399859 2.817671 9.275044 0.000000 4.732420 9.052545 2.465575 3.723741 7.526821 6.318738 8.790762 2.473054 5.003778 7.750292 3.797235 6.704284 1.419467 2.818240 1.406995 10.012658 2.453611 0.000000 11.685155 4.229103 10.307094 10.456095 2.465491 3.818360 2.839750 6.703700 4.413738 1.397722 5.743335 4.904903 9.041352 6.650272 8.031596 2.446057 7.883792 9.093563 0.000000 12.187912 1.349003 10.193578 10.926992 2.796707 2.462622 2.334659 5.912055 3.820870 4.225926 4.453864 1.423293 8.770598 6.811228 6.713153 3.630384 8.181336 8.105797 5.026695 0.000000 13.001449 3.696377 11.531496 11.756371 2.865065 4.318506 2.457517 7.714174 5.267309 2.455793 6.586725 5.079254 10.219858 7.825980 8.991062 1.395606 9.118367 10.149430 1.430009 4.790835 0.000000 2.712597 11.938213 1.472719 2.516085 10.258769 9.140207 11.589343 5.234098 7.749577 10.281828 6.655129 9.611142 2.543498 4.992593 4.339815 12.742521 3.846280 2.932825 11.551373 11.021124 12.730138 0.000000 8.156963 4.959857 6.528671 6.881316 2.746655 2.189542 4.175778 2.779439 1.096481 2.679959 2.124583 3.450475 5.188622 2.779116 4.178326 5.148051 4.135734 5.193113 4.019720 4.634283 5.091667 7.718812 0.000000 8.408663 5.129832 6.272319 7.200285 4.159678 2.756708 5.130791 2.171482 2.127582 4.956745 1.099552 2.750091 4.875034 3.491305 2.632624 6.490712 4.643449 4.038486 6.326001 4.105775 6.994747 6.970562 3.092439 0.000000 9.569544 4.684798 8.155761 8.330084 2.196583 2.804350 3.474301 4.676955 2.696269 1.094566 3.936276 4.193146 6.896807 4.518004 6.036013 3.930694 5.738905 7.010855 2.151415 4.916941 3.440113 9.406333 2.039460 4.726512 0.000000 10.383878 3.410346 8.300279 9.156278 3.451183 2.181931 3.869634 4.130458 2.761231 4.713727 2.773521 1.094348 6.899489 5.236579 4.725845 5.300941 6.511716 6.111578 5.912328 2.171824 6.161929 9.021263 3.804833 2.184654 4.953358 0.000000 6.062173 7.064129 4.626178 4.795948 4.893836 4.215986 6.323300 2.191621 2.813502 4.612126 2.803532 5.275964 3.431298 1.095143 3.434427 7.249435 2.147309 3.913162 5.811008 6.592483 7.040093 5.952844 2.150647 3.876815 3.696994 5.297480 0.000000 6.889615 7.476978 4.626400 5.834489 6.403169 5.048967 7.466274 2.178828 4.060432 6.975638 2.689702 5.082194 3.436202 3.432082 1.096760 8.795844 3.914406 2.163095 8.357303 6.399630 9.186092 4.963333 4.685733 2.359954 6.494735 4.345903 4.349893 0.000000 14.320430 2.577981 12.635594 13.047239 3.468004 4.655189 2.162871 8.505938 5.982908 3.930305 7.165503 4.797855 11.249295 8.925221 9.639316 1.094232 10.300662 10.936424 3.454592 3.921938 2.184442 13.712777 6.173434 7.267126 5.024482 5.855067 8.292204 9.604151 0.000000 3.639348 9.497175 2.706938 2.413047 7.353928 6.614932 8.788981 3.460867 5.161513 6.990697 4.720593 7.555188 2.180690 2.169173 3.909077 9.698416 1.091427 3.440512 8.100518 8.929674 9.403475 4.177364 4.613286 5.614496 5.993878 7.381131 2.473847 5.005798 10.751779 0.000000 4.898225 9.807468 2.709518 4.109821 8.434965 7.174579 9.644543 3.452734 5.934485 8.734972 4.653339 7.419587 2.190204 3.911560 2.162617 10.904061 3.452844 1.093459 10.087281 8.786613 11.103924 2.578600 6.215543 4.695087 8.030512 6.728047 5.006542 2.472422 11.794066 4.355367 0.000000 11.632853 5.324249 10.431061 10.444898 3.455814 4.707505 3.935265 7.145430 5.063821 2.162619 6.358034 5.891853 9.245805 6.894595 8.496754 3.433641 8.017719 9.446217 1.095576 6.102610 2.189496 11.730009 4.477836 7.048688 2.470924 6.858017 5.983061 8.927338 4.359729 8.099451 10.467967 0.000000 12.840097 2.078382 10.778647 11.598238 3.893443 3.451561 3.316890 6.553788 4.701839 5.321897 5.125564 2.186450 9.369367 7.567542 7.188829 4.485357 8.900790 8.585122 6.085214 1.096784 5.739575 11.503918 5.591709 4.587697 6.004435 2.493377 7.448612 6.734904 4.570256 9.706854 9.168045 7.169264 0.000000 13.873170 4.572962 12.483160 12.644514 3.960345 5.413867 3.452472 8.756389 6.337819 3.442172 7.662124 6.145157 11.198306 8.801118 10.045778 2.165698 10.059397 11.178700 2.191071 5.758140 1.095371 13.708785 6.100789 8.083790 4.333697 7.233037 7.972715 10.260102 2.531185 10.281088 12.143701 2.515576 6.647819 0.000000 3.467512 11.881791 2.130587 3.239149 10.252989 9.132326 11.558433 5.283466 7.784075 10.302463 6.640553 9.570426 2.869459 5.219489 4.268548 12.715593 4.210632 2.929973 11.570138 10.958620 12.725647 1.103850 7.829183 6.862605 9.449013 8.979577 6.221279 4.757813 13.671271 4.665739 2.389478 11.766301 11.422661 13.705237 0.000000 2.174689 12.945256 2.078601 2.528470 11.188500 10.116615 12.545934 6.218118 8.699832 11.129223 7.662148 10.641619 3.412489 5.821655 5.407806 13.662257 4.558513 4.003617 12.361418 12.057612 13.583837 1.102487 8.586188 8.031211 10.210543 10.076371 6.704517 6.062491 14.652836 4.659796 3.677467 12.471894 12.563472 14.537064 1.801389 0.000000 3.465400 11.869941 2.130373 3.238092 10.353507 9.146414 11.630892 5.286014 7.808646 10.508025 6.644153 9.480262 2.870342 5.218843 4.271407 12.848226 4.208870 2.933063 11.823542 10.872453 12.938757 1.103835 7.879736 6.852083 9.697074 8.795400 6.216421 4.762212 13.780737 4.660403 2.394286 12.085158 11.271430 13.950161 1.804218 1.801332 0.000000 0.8291857 0.0881904 0.0803521 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= 235 235 235 235 235 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 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= 13203 NPrTT= 68403 LenC2= 10381 LenP2D= 33070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.26D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -932.715975532286 -932.605761887203 0.110213645083 -932.802938789094 -0.197176901891 -932.731738152797 0.071200636297 -933.023845410049 -0.292107257252 -933.050875479561 -0.027030069512 -933.057693474320 -0.006817994759 -933.058243893048 -0.000550418728 -933.058330830080 -0.000086937032 -933.058343690862 -0.000012860783 -933.058251031612 0.000092659250 -933.058250094631 0.000000936981 -933.058251478552 -0.000001383922 -933.058251415886 0.000000062667 -933.058251527720 -0.000000111834 -933.058251536014 -0.000000008294 -933.058251536997 -0.000000000983 -933.058251536955 0.000000000042 -933.058251536992 -0.000000000037 -933.058251537 19 9.300462988256e+02 -5.234384365428e+03 1.839756519234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 4160749568 MDV= 3668328945 LenX= 3668328945 LenY= 3668266004 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59023769e-01 -3.70169658e-01 1.04909322e+00 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056501754 0.005754180 -0.000733159 -0.016100940 -0.036152192 -0.005115071 0.013416327 -0.019637829 0.032698044 -0.052382837 0.006198367 -0.017121191 0.015827448 0.008345313 -0.001030310 0.019655518 -0.018784553 0.000078758 0.002163760 0.004417490 0.000235693 -0.047381213 -0.007390959 0.002750872 0.003693332 0.008127427 -0.003397692 0.004779051 0.023265206 0.003508071 0.007236857 -0.001376008 0.002089706 0.016267903 0.000061787 -0.002138480 0.013361823 0.006195339 -0.008836628 0.022858383 0.011404986 -0.013847783 0.012524687 -0.001653489 0.008310761 -0.028670666 0.025167906 0.007987904 -0.013727381 0.010586955 -0.019128858 -0.003695379 -0.011468023 0.016618605 0.024304138 0.005845929 -0.001705448 -0.041453108 -0.003879319 0.003309977 -0.025734779 -0.009675333 0.001099575 0.013021217 0.001865345 -0.000911153 0.008193968 0.002946415 -0.007413234 -0.004255709 -0.002892438 0.006095226 0.006687728 -0.003936657 -0.000826821 0.005301805 -0.002274825 -0.000771373 -0.006451856 0.000875695 -0.001543572 -0.003909526 -0.002490562 0.003400107 -0.003299248 -0.005123264 -0.000608271 0.007672464 0.001383670 -0.000615181 0.006467337 -0.000048567 0.000913074 0.002591815 0.006030844 0.000807259 -0.002988384 -0.007587335 -0.000972050 -0.005072630 0.003715518 0.001272911 -0.004648119 0.000548050 0.003836011 0.001493939 0.005954745 -0.008948511 -0.004249477 -0.004319811 0.000652232 0.056501754 0.014093163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.093824620630 -933.093859916751 -0.000035296121 -933.093860267732 -0.000000350980 -933.093860576940 -0.000000309208 -933.093860489589 0.000000087351 -933.093861014781 -0.000000525192 -933.093861041557 -0.000000026776 -933.093861041761 -0.000000000204 -933.093861041760 0.000000000001 -933.093861041758 0.000000000002 -933.093861042 10 9.285226587661e+02 -5.162264051602e+03 1.804549350323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 4160749568 MDV= 3668328945 LenX= 3668328945 LenY= 3668266004 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795597 -14.121647 -14.090304 -13.997832 -9.976531 -9.949316 -9.944565 -9.940979 -9.938560 -9.936450 -9.931530 -9.930576 -9.928887 -9.927804 -9.927272 -9.925388 -9.924195 -9.917969 -9.917286 -9.916889 -9.915486 -9.909371 -1.056163 -0.902952 -0.866183 -0.800843 -0.779131 -0.762032 -0.728609 -0.711750 -0.689865 -0.687673 -0.685286 -0.671808 -0.621837 -0.586891 -0.578247 -0.573239 -0.557546 -0.532167 -0.513707 -0.497124 -0.480850 -0.474012 -0.465714 -0.452955 -0.447014 -0.442439 -0.424253 -0.417279 -0.409592 -0.398287 -0.393165 -0.387415 -0.381685 -0.381032 -0.374293 -0.372996 -0.368295 -0.358601 -0.353213 -0.340289 -0.337297 -0.320360 -0.317043 -0.313214 -0.309270 -0.307007 -0.290077 -0.251865 -0.248504 -0.235043 -0.219945 -0.205320 -0.202742 -0.195118 -0.121040 -0.100375 -0.064839 -0.056342 -0.052954 -0.020489 0.008628 0.042536 0.055316 0.069627 0.077223 0.085169 0.091071 0.092917 0.097043 0.107491 0.115370 0.127029 0.129601 0.130839 0.139252 0.140806 0.145905 0.154727 0.157380 0.167546 0.170018 0.183360 0.191420 0.196378 0.199016 0.207215 0.209740 0.212131 0.217263 0.221955 0.237889 0.239436 0.243125 0.250706 0.252922 0.262559 0.266155 0.274408 0.282284 0.286603 0.290225 0.296796 0.301926 0.307492 0.315691 0.319564 0.323916 0.334036 0.339501 0.340466 0.343349 0.345381 0.349949 0.354483 0.358756 0.360856 0.365192 0.370905 0.373203 0.381711 0.386058 0.391003 0.396758 0.404247 0.406327 0.409058 0.411880 0.414838 0.420301 0.426773 0.435814 0.442821 0.452010 0.456984 0.465108 0.478824 0.482919 0.495398 0.496904 0.513939 0.521443 0.533567 0.540691 0.555511 0.562897 0.567064 0.583810 0.590409 0.594316 0.609102 0.613505 0.627612 0.633200 0.647131 0.649295 0.659928 0.671343 0.673479 0.696837 0.703707 0.710028 0.726813 0.750343 0.768116 0.771267 0.784850 0.863501 0.871475 0.891010 0.911223 0.914442 0.924182 0.928809 0.935872 0.954384 0.964716 0.971569 0.976724 0.996666 1.010256 1.025440 1.031418 1.047263 1.050443 1.067920 1.089040 1.122481 1.131593 1.140192 1.158365 1.167524 1.187080 1.201241 1.215978 1.234473 1.259908 1.290327 1.317935 1.343377 1.368474 1.419202 1.450493 1.468888 1.492325 1.506653 1.645619 22.247520 22.375274 22.474708 22.505213 22.524874 22.539191 22.554135 22.567841 22.586830 22.615539 22.662629 22.671465 22.684402 22.723113 22.741574 22.749506 22.771013 22.786085 31.311773 31.482589 31.547121 41.486488 29.116878 22.048927 22.044426 22.045917 15.956326 15.956480 15.953731 15.954449 15.954891 15.954593 15.954123 15.953095 15.954262 15.953649 15.954189 15.953991 15.953581 15.953422 15.954685 15.955030 15.955743 15.954103 2.472347 2.138261 1.803510 1.547777 1.591620 1.554623 1.672193 1.636770 1.712083 1.695793 1.698139 1.704934 1.753365 1.655664 1.483389 1.521431 1.587737 1.560254 1.400409 1.343330 1.361365 1.452128 1.766205 1.493376 1.213537 1.351509 1.319928 1.452084 1.347647 1.238312 1.332481 1.440666 1.494986 1.300018 1.373695 1.036060 1.422987 1.058401 1.445114 1.670636 1.702051 1.462305 1.195307 1.411352 1.327826 1.275466 1.321527 1.286494 1.274845 1.186266 1.376835 1.880677 2.539975 1.479148 2.068716 1.775060 1.416486 1.458884 1.465020 1.616222 1.673986 1.601230 1.763364 1.344191 1.264330 1.337835 1.548586 2.186098 1.517343 1.261105 1.219765 1.406825 1.780001 1.302614 1.656955 1.266115 1.262254 1.128318 1.483221 1.262965 1.638774 1.472051 1.957493 1.685387 1.353913 1.563563 1.499834 1.202572 1.386403 1.427129 1.185305 1.402594 1.529646 1.047644 1.435788 1.306474 1.322240 1.619040 1.386518 1.339592 1.606265 1.683066 1.481824 1.460266 1.813160 1.641017 1.769575 1.622998 1.648313 1.686904 1.571414 1.895236 1.798236 1.865870 1.832876 2.269372 1.778175 1.907507 1.716754 1.767249 1.659545 1.551388 1.738385 1.700426 1.862761 1.935994 2.168812 1.986008 2.294382 1.794209 1.783106 2.372113 2.315721 1.833101 2.001766 1.621483 1.896710 2.196974 1.725257 1.971354 1.890691 2.021002 2.473469 2.859575 2.504914 2.441571 2.018611 2.189333 2.830468 2.990407 2.371369 3.130159 2.240632 2.387844 2.653614 2.281029 2.307193 2.338971 2.445807 2.153087 2.160816 2.361841 2.414812 2.348279 2.257622 2.089397 2.681959 2.814690 2.717925 2.699995 2.902918 2.608356 2.925540 2.781872 2.735604 2.906809 2.685254 2.881151 2.855088 2.891079 2.958962 3.006048 2.537888 2.868016 2.860812 2.584802 2.691147 2.632973 2.996276 2.960227 2.922683 3.153922 2.962422 2.729491 2.808127 2.835191 2.821798 2.835194 2.933730 2.895952 2.884848 3.153055 3.327627 3.799308 3.422064 4.967934 57.412268 57.408680 57.407905 57.407767 57.393670 57.409730 57.406999 57.401104 57.401460 57.405484 57.399247 57.399492 57.397815 57.399787 57.399860 57.390047 57.382060 57.380449 80.078640 80.068529 80.068705 105.845946 9.285226587661D+02 PT5343S 2017-06-14T00:06:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.248106 0.002904 -0.142019 0.045550 0.198599 0.306283 -0.070911 0.548367 -0.338512 -0.371597 -0.301404 -0.314604 0.430487 -0.399672 -0.458279 -0.323314 -0.402469 -0.357385 -0.269359 -0.403024 -0.226388 -0.715007 0.248939 0.245856 0.249400 0.255292 0.244974 0.247991 0.261198 0.282749 0.256966 0.236997 0.249461 0.238271 0.250689 0.290347 0.250731 0.00000 -9.94932 -9.94457 -9.94098 -9.93856 -9.93645 -9.93153 -9.93058 -9.92889 -9.92780 -9.92727 -9.92539 -9.92419 -9.91797 -9.91729 -9.91689 -9.91549 -9.90937 -1.05616 -0.90295 -0.86618 -0.80084 -0.77913 -0.76203 -0.72861 -0.71175 -0.68987 -0.68767 -0.68529 -0.67181 -0.62184 -0.58689 -0.57825 -0.57324 -0.55755 -0.53217 -0.51371 -0.49712 -0.48085 -0.47401 -0.46571 -0.45296 -0.44701 -0.44244 -0.42425 -0.41728 -0.40959 -0.39829 -0.39317 -0.38742 -0.38168 -0.38103 -0.37429 -0.37300 -0.36830 -0.35860 -0.35321 -0.34029 -0.33730 -0.32036 -0.31704 -0.31321 -0.30927 -0.30701 -0.29008 -0.25187 -0.24850 -0.23504 -0.21995 -0.20532 -0.20274 -0.19512 -0.12104 -0.10037 -0.06484 -0.05634 -0.05295 -0.02049 0.00863 0.04254 0.05532 0.06963 0.07722 0.08517 0.09107 0.09292 0.09704 0.10749 0.11537 0.12703 0.12960 0.13084 0.13925 0.14081 0.14591 0.15473 0.15738 0.16755 0.17002 0.18336 0.19142 0.19638 0.19902 0.20721 0.20974 0.21213 0.21726 0.22196 0.23789 0.23944 0.24313 0.25071 0.25292 0.26256 0.26615 0.27441 0.28228 0.28660 0.29022 0.29680 0.30193 0.30749 0.31569 0.31956 0.32392 0.33404 0.33950 0.34047 0.34335 0.34538 0.34995 0.35448 0.35876 0.36086 0.36519 0.37091 0.37320 0.38171 0.38606 0.39100 0.39676 0.40425 0.40633 0.40906 0.41188 0.41484 0.42030 0.42677 0.43581 0.44282 0.45201 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13272 0.85890 0.98860 0.92970 0.95117 1.25015 1.09738 0.20694 0.44499 0.40354 1.15980 0.83024 0.89141 0.76500 1.14758 0.93460 0.82640 0.24882 -0.06190 0.28028 1.15939 0.83073 0.84296 0.73681 0.97568 0.97359 1.06669 0.11395 0.13766 0.31561 1.16051 0.82957 0.96226 0.86618 0.97743 0.87513 0.82681 0.03634 0.18354 0.22632 1.17434 0.81376 0.74970 0.48591 0.91043 0.91851 0.77764 -0.18922 -0.11172 0.22032 1.17439 0.81383 0.75759 0.42559 0.91263 0.92479 0.75141 -0.18170 -0.16998 0.20866 1.17439 0.81381 0.76289 0.41828 0.92353 0.87525 0.77696 0.05339 0.04620 0.21981 1.17436 0.81392 0.75686 0.42174 0.91271 0.87840 0.81261 -0.13148 -0.22371 0.04759 1.17434 0.81389 0.74631 0.57186 0.90949 0.91309 0.79584 0.02087 0.13860 0.21441 1.17436 0.81400 0.75088 0.55593 0.94304 0.91079 0.76473 0.15778 0.05311 0.24979 1.17439 0.81389 0.75268 0.56152 0.91498 0.89761 0.79300 0.01326 0.17813 0.22905 1.17435 0.81399 0.74940 0.56080 0.92757 0.92809 0.76866 0.08877 0.06590 0.24984 1.17438 0.81407 0.76563 0.33030 0.80982 0.91327 0.85065 -0.09417 -0.07016 0.10208 1.17437 0.81397 0.74969 0.57936 0.93057 0.87915 0.80294 0.11121 0.13795 0.20306 1.17439 0.81398 0.75066 0.57796 0.91963 0.88842 0.80103 0.10207 0.18010 0.21737 1.17441 0.81400 0.75685 0.54534 0.94033 0.92183 0.74386 0.17221 0.01290 0.22627 1.17434 0.81402 0.74921 0.56328 0.91523 0.89852 0.81184 0.05967 0.17604 0.20632 1.17433 0.81404 0.74648 0.56158 0.93454 0.87756 0.81963 0.08989 0.12649 0.21986 1.17441 0.81410 0.75430 0.54121 0.91201 0.94129 0.74954 -0.02518 0.15435 0.24366 1.17442 0.81411 0.76740 0.50679 0.89674 0.93893 0.74773 0.16568 0.15931 0.22505 1.17442 0.81414 0.75581 0.53997 0.92288 0.93127 0.74954 0.04876 0.04540 0.24462 1.17418 0.81442 0.73190 0.72138 0.89602 0.89191 0.92295 0.17520 0.16667 0.18158 0.51865 0.27242 0.51704 0.25589 0.51799 0.26134 0.51581 0.26088 0.51716 0.25282 0.51544 0.25101 0.51165 0.22600 0.51033 0.20663 0.51637 0.23773 0.51578 0.25511 0.51675 0.24583 0.51530 0.25180 0.50775 0.24435 0.49954 0.22030 0.50775 0.24431 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.264102 -0.022235 -0.153055 0.055911 0.250343 0.382806 -0.064510 0.537011 -0.298697 -0.374410 -0.328496 -0.327368 0.404138 -0.382261 -0.425621 -0.307984 -0.368475 -0.364392 -0.259686 -0.396168 -0.226803 -0.676225 0.208932 0.227071 0.220669 0.223311 0.230026 0.233550 0.262352 0.283044 0.245898 0.229108 0.237416 0.232897 0.247899 0.280164 0.247941 0.00000 5.37006888e-01 -7.52667073e-01 6.32361742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3649 -1.9131 1.6073 2.8472 -152.1802 -116.8424 -131.8759 -30.7220 13.0901 -4.7768 -18.5474 16.7904 1.7569 -30.7220 13.0901 -4.7768 -71.7648 -20.0068 -28.2044 -48.4379 -87.1037 66.8116 19.5258 -10.3278 -1.5145 3.9376 -16069.1559 -1470.3103 -301.3982 -1435.3235 486.1449 20.7842 129.1234 -136.3615 167.1884 -2734.6934 -2566.3893 -334.7266 67.3137 -1.4822 47.5887 0 -933.093861 3.197E-9 2.257E-5 -13.7895087,12.4832882,1.3062205,-22.8410677,9.7321618,-3.5513973 C01 [X(C18H15N3O1)] 0.5370069 -0.7526671 0.6323617 @ -0.000094780 0.000021408 0.000012486 -0.000013982 -0.000042861 0.000002129 -0.000003087 -0.000087581 0.000066728 0.000118212 0.000056259 -0.000049258 0.000018291 0.000021261 0.000002899 0.000015049 -0.000013356 0.000001447 -0.000019788 0.000028868 -0.000019443 -0.000020950 -0.000033644 -0.000002027 0.000013790 -0.000005715 0.000014650 0.000000962 -0.000000647 0.000001951 -0.000006916 0.000008495 0.000021032 0.000019299 0.000007267 -0.000014578 -0.000009163 0.000009241 0.000006234 0.000023187 0.000024833 -0.000002129 -0.000021857 0.000014100 -0.000006850 0.000000213 -0.000018487 0.000004180 0.000000524 0.000000826 -0.000006599 0.000003674 -0.000007465 0.000006496 -0.000017997 0.000011580 0.000001621 -0.000029590 0.000006600 0.000013535 0.000016179 0.000015722 0.000005075 -0.000003890 -0.000010759 -0.000022151 0.000013711 -0.000005029 -0.000004835 0.000005262 -0.000009807 -0.000012195 -0.000006684 0.000005053 0.000003024 0.000008167 -0.000001576 -0.000007985 0.000005758 0.000005013 -0.000005972 0.000000970 -0.000011979 -0.000000807 -0.000005011 0.000009502 -0.000002411 0.000004589 0.000009299 -0.000000350 -0.000003058 -0.000004080 -0.000003098 0.000007997 0.000005506 0.000007015 -0.000001294 -0.000003151 -0.000013226 -0.000008421 -0.000002218 0.000003127 -0.000005798 -0.000002385 0.000008083 -0.000004137 0.000002334 -0.000008260 0.000000568 -0.000002426 0.000000463 274.21209999999985 AuxInfo=1/0/N:22,19,21,10,16,11,14,15,9,17,18,12,20,8,6,13,5,7,2,4,3,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s2s5;;s6;s5;s8s9;s6;s3;s8;s8;s7;s13s14;s13s15;s10;s2s12;s16s19;s3;s9;s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000086054 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:22,19,21,10,16,11,14,15,9,17,18,12,20,8,6,13,5,7,2,4,3,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s2s5;;s6;s5;s8s9;s6;s3;s8;s8;s7;s13s14;s13s15;s10;s2s12;s16s19;s3;s9;s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3315.inp" -scrdir="/scratch/" chk=000086054-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 000086054 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000130 0.000041 0.065090 0.023670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.092986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.0981844821 250 588 250 76 76 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 0 274.21209999999985 AuxInfo=1/0/N:22,19,21,10,16,11,14,15,9,17,18,12,20,8,6,13,5,7,2,4,3,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s2s5;;s6;s5;s8s9;s6;s3;s8;s8;s7;s13s14;s13s15;s10;s2s12;s16s19;s3;s9;s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.905909 0.000000 2.268636 11.010965 0.000000 1.279304 11.630231 1.415016 0.000000 10.881855 2.502256 9.167771 9.605534 0.000000 10.008248 2.902874 8.145626 8.731922 1.454630 0.000000 12.305729 1.391175 10.545465 11.027616 1.452848 2.493511 0.000000 6.322273 6.731095 4.294628 5.083658 5.074480 3.906419 6.366375 0.000000 8.539595 4.372902 6.703853 7.262904 2.548475 1.470406 3.854946 2.539509 0.000000 10.576359 3.774470 9.075719 9.323328 1.433712 2.548572 2.474779 5.334747 3.016665 0.000000 7.775158 5.285150 5.760330 6.525562 3.814373 2.526895 5.008831 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4.229104 10.307093 10.456095 2.465491 3.818361 2.839750 6.703700 4.413738 1.397722 5.743334 4.904903 9.041352 6.650272 8.031596 2.446057 7.883792 9.093563 0.000000 12.187912 1.349003 10.193578 10.926992 2.796707 2.462621 2.334659 5.912055 3.820870 4.225926 4.453863 1.423293 8.770598 6.811228 6.713153 3.630383 8.181336 8.105797 5.026696 0.000000 13.001449 3.696377 11.531496 11.756371 2.865066 4.318507 2.457518 7.714174 5.267309 2.455793 6.586725 5.079254 10.219859 7.825980 8.991062 1.395606 9.118367 10.149430 1.430009 4.790836 0.000000 2.712597 11.938213 1.472719 2.516085 10.258768 9.140206 11.589342 5.234097 7.749576 10.281827 6.655129 9.611141 2.543497 4.992592 4.339814 12.742520 3.846279 2.932824 11.551372 11.021123 12.730138 0.000000 8.156963 4.959856 6.528672 6.881316 2.746655 2.189542 4.175777 2.779440 1.096481 2.679958 2.124583 3.450474 5.188623 2.779117 4.178326 5.148050 4.135735 5.193113 4.019719 4.634283 5.091667 7.718812 0.000000 8.408663 5.129832 6.272319 7.200285 4.159678 2.756708 5.130791 2.171482 2.127582 4.956744 1.099552 2.750091 4.875034 3.491305 2.632624 6.490711 4.643449 4.038486 6.326001 4.105775 6.994747 6.970562 3.092440 0.000000 9.569544 4.684798 8.155761 8.330084 2.196583 2.804350 3.474301 4.676955 2.696268 1.094566 3.936275 4.193146 6.896807 4.518004 6.036013 3.930693 5.738905 7.010854 2.151415 4.916940 3.440113 9.406332 2.039459 4.726512 0.000000 10.383878 3.410346 8.300280 9.156278 3.451183 2.181930 3.869633 4.130459 2.761231 4.713726 2.773521 1.094348 6.899490 5.236580 4.725846 5.300941 6.511717 6.111578 5.912329 2.171824 6.161929 9.021262 3.804834 2.184654 4.953358 0.000000 6.062172 7.064130 4.626178 4.795948 4.893836 4.215986 6.323300 2.191621 2.813502 4.612126 2.803533 5.275964 3.431298 1.095143 3.434427 7.249435 2.147309 3.913161 5.811008 6.592483 7.040094 5.952843 2.150647 3.876815 3.696994 5.297480 0.000000 6.889615 7.476978 4.626400 5.834489 6.403169 5.048967 7.466274 2.178828 4.060431 6.975638 2.689702 5.082193 3.436202 3.432082 1.096759 8.795843 3.914406 2.163094 8.357303 6.399630 9.186092 4.963332 4.685733 2.359954 6.494734 4.345903 4.349892 0.000000 14.320430 2.577982 12.635594 13.047240 3.468005 4.655189 2.162871 8.505938 5.982909 3.930306 7.165503 4.797855 11.249296 8.925222 9.639316 1.094233 10.300663 10.936424 3.454593 3.921939 2.184442 13.712777 6.173435 7.267127 5.024483 5.855066 8.292205 9.604151 0.000000 3.639348 9.497175 2.706938 2.413048 7.353927 6.614931 8.788980 3.460867 5.161513 6.990697 4.720593 7.555188 2.180690 2.169172 3.909077 9.698416 1.091427 3.440512 8.100517 8.929673 9.403475 4.177364 4.613286 5.614495 5.993878 7.381131 2.473847 5.005798 10.751779 0.000000 4.898225 9.807468 2.709518 4.109821 8.434965 7.174578 9.644543 3.452734 5.934485 8.734971 4.653339 7.419587 2.190204 3.911561 2.162617 10.904061 3.452844 1.093459 10.087281 8.786613 11.103924 2.578599 6.215543 4.695087 8.030512 6.728047 5.006541 2.472423 11.794066 4.355367 0.000000 11.632853 5.324249 10.431062 10.444899 3.455814 4.707506 3.935265 7.145430 5.063821 2.162619 6.358034 5.891852 9.245805 6.894596 8.496754 3.433641 8.017719 9.446217 1.095576 6.102610 2.189496 11.730009 4.477836 7.048688 2.470925 6.858017 5.983061 8.927338 4.359729 8.099450 10.467967 0.000000 12.840097 2.078381 10.778647 11.598238 3.893443 3.451561 3.316890 6.553789 4.701839 5.321897 5.125564 2.186451 9.369368 7.567543 7.188829 4.485356 8.900790 8.585123 6.085215 1.096784 5.739575 11.503918 5.591709 4.587697 6.004434 2.493377 7.448612 6.734904 4.570255 9.706854 9.168045 7.169264 0.000000 13.873170 4.572962 12.483160 12.644514 3.960345 5.413867 3.452472 8.756390 6.337819 3.442173 7.662124 6.145157 11.198306 8.801118 10.045778 2.165698 10.059397 11.178699 2.191072 5.758140 1.095370 13.708784 6.100789 8.083789 4.333697 7.233037 7.972715 10.260102 2.531185 10.281087 12.143701 2.515576 6.647818 0.000000 3.467512 11.881791 2.130587 3.239149 10.252989 9.132325 11.558432 5.283465 7.784075 10.302462 6.640553 9.570425 2.869459 5.219489 4.268547 12.715592 4.210631 2.929973 11.570137 10.958619 12.725647 1.103850 7.829184 6.862605 9.449012 8.979577 6.221279 4.757813 13.671272 4.665739 2.389478 11.766301 11.422661 13.705237 0.000000 2.174689 12.945256 2.078601 2.528470 11.188499 10.116615 12.545933 6.218117 8.699832 11.129222 7.662148 10.641619 3.412489 5.821655 5.407806 13.662256 4.558513 4.003616 12.361417 12.057612 13.583837 1.102487 8.586188 8.031211 10.210542 10.076371 6.704516 6.062491 14.652836 4.659796 3.677467 12.471894 12.563472 14.537064 1.801388 0.000000 3.465400 11.869941 2.130373 3.238091 10.353506 9.146413 11.630892 5.286014 7.808646 10.508024 6.644153 9.480262 2.870341 5.218843 4.271406 12.848225 4.208870 2.933063 11.823542 10.872452 12.938757 1.103835 7.879736 6.852083 9.697074 8.795400 6.216421 4.762211 13.780737 4.660403 2.394286 12.085158 11.271430 13.950161 1.804218 1.801332 0.000000 C18H15N3O 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 0 274.21209999999985 AuxInfo=1/0/N:22,19,21,10,16,11,14,15,9,17,18,12,20,8,6,13,5,7,2,4,3,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s2s5;;s6;s5;s8s9;s6;s3;s8;s8;s7;s13s14;s13s15;s10;s2s12;s16s19;s3;s9;s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8291856 0.0881904 0.0803521 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= 13203 NPrTT= 68403 LenC2= 10381 LenP2D= 33070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.26D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -932.759071261160 -932.503787593864 0.255283667295 -932.975874489452 -0.472086895587 -933.023068048577 -0.047193559125 -933.079057379927 -0.055989331350 -933.092296247163 -0.013238867236 -933.093035781488 -0.000739534325 -933.093713218810 -0.000677437322 -933.093807926234 -0.000094707424 -933.093821706657 -0.000013780423 -933.093840347676 -0.000018641019 -933.093845469452 -0.000005121775 -933.093841630532 0.000003838919 -933.093846457835 -0.000004827303 -933.093846583300 -0.000000125464 -933.093846587634 -0.000000004335 -933.093846587990 -0.000000000356 -933.093846588039 -0.000000000049 -933.093846588084 -0.000000000045 -933.093846588 19 9.285227524988e+02 -5.162264302655e+03 1.804549519086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209536 IEndB= 209536 NGot= 402653184 MDV= 402523039 LenX= 402523039 LenY= 402460098 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 2.69D+03 4.42D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 7.23D+02 5.09D+00. 111 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 2.93D+00 1.70D-01. 111 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.07D-03 3.63D-03. 89 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.05D-07 5.37D-05. 18 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 3.28D-11 7.30D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 4.40D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 553 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 550.632 8.054 248.145 1.039 -3.490 96.079 1113.322 93.318 593.505 -0.783 -17.989 157.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3671S 2017-06-14T00:22:38.000+02:00 -18.79559 -14.12164 -14.09030 -13.99783 -9.97653 -9.94931 -9.94456 -9.94097 -9.93856 -9.93646 -9.93153 -9.93057 -9.92889 -9.92781 -9.92727 -9.92539 -9.92419 -9.91797 -9.91729 -9.91689 -9.91548 -9.90937 -1.05616 -0.90295 -0.86618 -0.80084 -0.77913 -0.76203 -0.72861 -0.71175 -0.68986 -0.68767 -0.68529 -0.67181 -0.62184 -0.58689 -0.57825 -0.57324 -0.55755 -0.53217 -0.51371 -0.49712 -0.48085 -0.47401 -0.46571 -0.45295 -0.44701 -0.44244 -0.42425 -0.41728 -0.40959 -0.39829 -0.39316 -0.38742 -0.38168 -0.38103 -0.37429 -0.37299 -0.36829 -0.35860 -0.35321 -0.34029 -0.33730 -0.32036 -0.31704 -0.31321 -0.30927 -0.30701 -0.29007 -0.25186 -0.24850 -0.23504 -0.21995 -0.20532 -0.20274 -0.19512 -0.12104 -0.10037 -0.06484 -0.05635 -0.05295 -0.02049 0.00863 0.04253 0.05532 0.06963 0.07722 0.08517 0.09107 0.09292 0.09705 0.10750 0.11538 0.12703 0.12961 0.13084 0.13926 0.14081 0.14591 0.15473 0.15739 0.16755 0.17002 0.18337 0.19143 0.19638 0.19904 0.20722 0.20976 0.21213 0.21727 0.22195 0.23791 0.23945 0.24311 0.25070 0.25294 0.26258 0.26616 0.27441 0.28230 0.28664 0.29025 0.29679 0.30193 0.30750 0.31569 0.31958 0.32391 0.33405 0.33948 0.34049 0.34333 0.34538 0.34998 0.35448 0.35874 0.36086 0.36519 0.37093 0.37325 0.38170 0.38605 0.39103 0.39676 0.40425 0.40637 0.40907 0.41185 0.41479 0.42029 0.42677 0.43580 0.44284 0.45201 0.45699 0.46511 0.47883 0.48292 0.49539 0.49690 0.51394 0.52145 0.53357 0.54069 0.55551 0.56289 0.56707 0.58379 0.59039 0.59430 0.60910 0.61350 0.62761 0.63316 0.64717 0.64928 0.65994 0.67136 0.67348 0.69683 0.70364 0.71002 0.72682 0.75033 0.76811 0.77122 0.78482 0.86350 0.87147 0.89100 0.91120 0.91445 0.92414 0.92881 0.93587 0.95439 0.96473 0.97157 0.97674 0.99671 1.01027 1.02546 1.03139 1.04726 1.05043 1.06790 1.08904 1.12248 1.13159 1.14020 1.15835 1.16755 1.18709 1.20126 1.21599 1.23447 1.25991 1.29033 1.31792 1.34337 1.36846 1.41922 1.45050 1.46889 1.49232 1.50666 1.64563 22.24752 22.37527 22.47471 22.50521 22.52487 22.53919 22.55413 22.56784 22.58683 22.61554 22.66263 22.67147 22.68440 22.72311 22.74158 22.74951 22.77101 22.78609 31.31178 31.48260 31.54712 41.48649 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.264110 -0.022281 -0.153097 0.055914 0.250318 0.382948 -0.064424 0.536981 -0.298682 -0.374450 -0.328554 -0.327466 0.404274 -0.382269 -0.425633 -0.307983 -0.368525 -0.364501 -0.259688 -0.396120 -0.226789 -0.676213 0.208899 0.227052 0.220701 0.223334 0.230021 0.233597 0.262351 0.283064 0.245947 0.229096 0.237404 0.232888 0.247903 0.280141 0.247951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C C C C C C C C -0.264110 -0.022281 -0.153097 0.055914 0.250318 0.382948 -0.064424 0.536981 -0.089783 -0.153748 -0.101502 -0.104133 0.404274 -0.152247 -0.192037 -0.045632 -0.085461 -0.118554 -0.030591 -0.158716 0.006099 0.099782 0.00000 5.58302389e-01 -8.66926000e-01 4.37378206e-01 5.50632464e+02 8.05355526e+00 2.48145070e+02 1.03892057e+00 -3.48957556e+00 9.60793830e+01 -10.1352 -4.9591 -0.0007 -0.0005 0.0002 3.3391 12.5973 27.0848 39.2966 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 12.3001 26.9804 39.2118 41.2276 70.1158 118.1762 129.2509 153.5370 170.7974 178.1285 191.1268 226.1247 229.6591 274.0498 339.5653 342.6202 382.5353 400.4470 410.8168 414.7960 430.5578 443.7935 470.0050 484.9854 516.5660 520.2148 531.4149 580.8665 589.5461 631.4243 648.9626 659.0623 735.6815 738.3312 769.4442 786.0806 794.6135 805.7975 820.1126 837.1812 843.0026 851.4187 852.6814 869.8768 877.7356 887.9616 949.5301 959.2528 966.4715 974.6859 990.6183 996.7953 999.8933 1013.6943 1030.8796 1047.6331 1086.7235 1103.8548 1122.0276 1144.7672 1171.6560 1174.9404 1198.5870 1220.8034 1228.3351 1249.7744 1264.1585 1295.2897 1311.9648 1315.0062 1327.8964 1335.4666 1358.8381 1379.0854 1383.0646 1395.0800 1412.7431 1431.6719 1436.2495 1451.0713 1472.1950 1487.4094 1501.6496 1511.5055 1544.3241 1566.4130 1569.5693 1613.2655 1620.1228 1636.5446 2990.2806 3085.3682 3094.7733 3102.4333 3120.5635 3124.7474 3128.0868 3131.9115 3143.8857 3145.2808 3155.1620 3159.5633 3167.6786 3173.1147 3194.5240 4.5411 5.5927 4.0347 4.8178 5.0089 5.2164 3.1909 5.3177 4.6529 4.8632 1.1870 2.8784 5.5543 4.4692 5.0633 4.7241 4.1112 4.2522 3.0780 6.2722 3.5040 4.6221 3.1554 4.8760 5.9236 4.4098 3.3498 3.6113 6.7126 6.8029 3.4487 5.7358 4.6035 3.7360 1.4313 5.5126 2.6634 5.5953 1.3836 2.1235 1.6496 2.2434 3.4002 2.8720 1.8024 2.3142 1.2956 1.4216 1.4006 1.2389 1.3460 1.3316 3.0583 4.0406 2.1147 4.9534 2.5557 1.3203 1.5597 1.3575 1.6014 1.2103 1.1769 1.9717 1.9633 1.9012 1.6778 1.9061 3.6537 1.7693 1.6154 2.3532 3.1817 3.0176 2.9067 3.5184 1.3165 2.8561 3.5163 2.6142 1.0805 1.0477 3.0414 3.1775 6.1240 6.7546 6.3574 5.7860 6.3556 5.4040 1.0321 1.1027 1.0898 1.0997 1.0889 1.0878 1.0891 1.0855 1.0896 1.0889 1.0947 1.0952 1.0942 1.0996 1.0943 0.0004 0.0024 0.0037 0.0048 0.0145 0.0429 0.0314 0.0739 0.0800 0.0909 0.0255 0.0867 0.1726 0.1978 0.3440 0.3267 0.3545 0.4017 0.3061 0.6358 0.3827 0.5364 0.4107 0.6757 0.9313 0.7031 0.5574 0.7179 1.3746 1.5980 0.8558 1.4679 1.4680 1.1999 0.4993 2.0070 0.9908 2.1405 0.5483 0.8769 0.6907 0.9582 1.4566 1.2804 0.8181 1.0751 0.6882 0.7707 0.7708 0.6935 0.7782 0.7795 1.8015 2.4463 1.3241 3.2031 1.7783 0.9479 1.1569 1.0482 1.2952 0.9844 0.9961 1.7314 1.7453 1.7496 1.5798 1.8842 3.7054 1.8026 1.6783 2.4728 3.4614 3.3814 3.2760 4.0345 1.5481 3.4491 4.2736 3.2432 1.3797 1.3657 4.0407 4.2772 8.6052 9.7648 9.2277 8.8723 9.8289 8.5275 5.4373 6.1845 6.1499 6.2361 6.2473 6.2578 6.2791 6.2733 6.3451 6.3466 6.4207 6.4420 6.4687 6.5230 6.5796 3.8933 0.1066 2.4244 0.8139 0.0504 0.7949 0.2910 1.7520 3.8039 2.3435 0.3641 0.6054 9.6650 1.8800 2.3118 3.1009 3.6604 0.4967 0.8870 5.7989 8.1155 3.9011 0.3770 2.4467 1.0892 7.3058 12.8348 4.0010 19.4680 1.2721 0.4752 4.4485 2.7877 0.8663 71.4999 84.9504 17.6076 0.6671 10.0504 73.7416 41.4760 149.1533 40.4745 17.8360 6.1183 6.4302 18.2466 0.2554 2.4295 42.7429 0.5211 0.1016 7.0638 8.3599 8.6692 168.7785 0.8843 0.0173 5.8114 4.4140 35.3238 2.7737 6.7726 0.4884 19.3282 0.4466 12.9662 20.4354 46.6992 14.4100 61.4148 4.8292 203.9413 22.7944 6.5104 85.6125 43.7989 18.8502 20.4649 2.0017 47.1714 22.7158 13.6821 134.1167 19.1336 45.0215 54.8030 17.4212 1.8143 8.0814 25.6478 16.9725 13.5574 3.6197 31.2963 7.5065 18.2969 1.5452 21.8724 5.9305 23.6641 23.7136 16.8222 27.0595 0.1672 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 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