Gaussian 09 GINC-KIMIK2098 CBGUSER 000150593 EM64L-G09RevD.01 2-Sep-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 248.19469999999984 0 1 AuxInfo=1/0/N:18,16,14,13,17,11,20,12,15,10,9,7,19,6,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s6;s2s3;s7;s8s11;s7;s9s13;s6;s2;s9;s10;s1s15;s17s19;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4894.inp" -scrdir="/scratch/" chk=000150593.chk nprocshared=8 mem=21GB #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 000150593 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 16 14 14 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 15.9949146 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 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 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 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 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 16 17 17 18 18 18 19 20 19 34 5 10 16 8 10 5 6 7 8 9 15 11 13 12 14 17 18 12 21 22 14 23 24 19 25 26 27 28 20 29 30 31 32 20 33 1.362 0.9726 1.3786 1.3649 1.453 1.375 1.3081 1.4393 1.4561 1.4303 1.3998 1.4218 1.4192 1.4009 1.394 1.3978 1.3961 1.4057 1.4799 1.3909 1.0895 1.0853 1.3898 1.0889 1.0889 1.3996 1.0673 1.0904 1.0954 1.0923 1.3889 1.0888 1.0943 1.0956 1.0946 1.3833 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 10 8 5 5 6 2 2 4 4 4 9 4 4 11 3 3 5 6 6 14 2 2 3 7 7 12 8 8 11 7 7 14 9 9 13 6 6 19 2 2 2 26 26 27 9 9 20 10 10 10 30 30 31 1 1 15 17 17 19 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 34 10 16 16 10 6 7 7 4 8 8 9 15 15 11 13 13 5 12 12 14 17 17 3 18 18 12 21 21 11 22 22 14 23 23 13 24 24 19 25 25 26 27 28 27 28 28 20 29 29 30 31 32 31 32 32 15 20 20 19 33 33 109.0865 109.1483 128.2694 114.3973 104.7569 127.0628 113.523 119.4142 133.9456 102.2829 123.7715 118.3078 126.212 115.4802 122.5019 119.6153 117.8828 112.125 127.78 120.095 120.3726 121.2406 118.3868 111.6869 123.0821 125.2053 121.7207 120.4892 117.7901 118.3879 121.144 120.4681 121.1025 120.8309 118.0666 121.1875 120.6651 118.1473 122.8291 120.9022 113.3186 110.4997 110.6888 109.439 102.1799 116.8525 106.8472 121.1639 120.5744 118.2616 111.0872 109.7194 112.2699 107.2554 109.349 106.9533 120.007 119.8872 120.0665 119.2196 119.9878 120.7904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 34 34 10 10 16 16 5 5 16 16 5 5 5 10 10 10 10 10 8 8 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 15 15 4 4 9 9 4 4 13 13 4 4 11 11 3 3 5 5 6 6 17 17 6 6 14 14 2 2 2 3 3 3 7 7 21 21 7 7 23 23 6 6 25 25 9 9 29 29 1 1 15 15 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 19 5 5 5 5 10 10 10 10 16 16 16 16 16 16 8 8 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 18 18 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 15 20 4 8 4 8 3 18 3 18 26 27 28 26 27 28 5 12 2 18 2 8 2 8 9 15 9 15 11 13 11 13 3 12 3 12 14 17 14 17 19 25 19 25 12 21 12 21 14 23 14 23 11 22 11 22 13 24 13 24 20 29 20 29 30 31 32 30 31 32 8 22 8 22 9 24 9 24 1 20 1 20 19 33 19 33 17 33 17 33 -3.3219 178.9577 -179.9171 0.091 33.8962 -146.0957 -0.092 -178.3373 151.2394 -27.0059 13.4212 125.8767 -116.6197 -131.3217 -18.8662 98.6374 0.0137 -179.9962 0.0471 178.2477 0.0329 -179.9766 -179.9413 0.0492 -179.9471 0.0534 0.0257 -179.9738 -0.0187 179.9789 -179.995 0.0025 -0.0654 179.9436 179.9416 -0.0494 -0.0283 179.9625 179.9713 -0.0379 -179.9657 20.7776 0.0347 -159.222 -0.0117 -179.9995 179.9906 0.0029 -0.0295 -179.9975 179.9682 0.0002 -179.9743 0.0178 0.0152 -179.9927 0.0022 -179.9944 -179.9888 0.0146 0.0161 179.8972 -179.9929 -0.1119 87.4387 -154.1406 -35.3565 -90.5658 27.855 146.6391 0.0142 -179.9779 -179.9977 0.0102 0.0276 -179.9757 179.9965 -0.0068 -177.7252 -0.0089 -17.0508 160.6655 0.0118 179.4724 -179.872 -0.4114 177.7037 -1.7524 -0.0153 -179.4715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 10004 LenP2D= 33145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.36D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00737 0.01003 0.01616 0.01661 0.01790 0.01827 0.01843 0.01954 0.01994 0.02016 0.02040 0.02076 0.02118 0.02135 0.02155 0.02164 0.02170 0.02177 0.02182 0.02200 0.02222 0.02250 0.02271 0.02314 0.03718 0.04487 0.07162 0.07371 0.07567 0.07611 0.14501 0.15589 0.15941 0.15960 0.15974 0.15984 0.15994 0.15998 0.16003 0.16004 0.16029 0.16074 0.16122 0.16314 0.22070 0.22464 0.22552 0.22879 0.23379 0.23714 0.24185 0.24245 0.24580 0.24734 0.24885 0.24982 0.25300 0.29885 0.34171 0.34242 0.34277 0.34333 0.34529 0.34626 0.34799 0.34866 0.34925 0.34937 0.34951 0.35310 0.35373 0.36743 0.36914 0.37510 0.37991 0.38939 0.40408 0.40716 0.42629 0.43143 0.44054 0.44658 0.44876 0.45169 0.45750 0.46203 0.46512 0.46881 0.47338 0.48040 0.49330 0.52213 0.52834 0.58807 0.66261 RFO step: Lambda=-3.95742278D-08. 1 2 0.00059837 0.00000022 0.00000016 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 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 D89 D90 2.66115 1.86994 2.68327 2.67366 2.78461 2.66160 2.53729 2.71456 2.76595 2.73797 2.70967 2.73210 2.70355 2.71792 2.72905 2.68301 2.72435 2.70417 2.83078 2.63428 2.07081 2.06661 2.61302 2.07131 2.07117 2.65159 2.06944 2.07597 2.08559 2.08953 2.63728 2.07141 2.09305 2.07923 2.08942 2.68941 2.06636 1.93550 1.86474 2.23711 2.13234 1.83463 2.21531 2.00514 2.06142 2.34001 1.81998 2.12297 2.07912 2.14499 2.05543 2.11892 2.08330 2.08097 1.93926 2.22437 2.11594 2.09092 2.08354 2.10621 1.96421 2.14228 2.17640 2.12523 2.05968 2.09813 2.05494 2.08977 2.13698 2.11993 2.05927 2.10388 2.10071 2.07202 2.10824 2.11210 2.08310 2.08513 1.91934 1.90852 1.96057 1.89066 1.89508 1.88817 2.12404 2.07009 2.08859 1.95950 1.88666 1.95823 1.88276 1.87660 1.89798 2.14640 2.02305 2.11364 2.07093 2.13375 2.07754 0.03041 -3.09612 -3.11819 0.04658 0.35433 -2.76409 -0.01843 -3.13473 2.81663 -0.29967 0.09500 2.16895 -2.01772 -2.67038 -0.59643 1.50009 0.05029 -2.99998 -0.01912 3.09660 0.31324 -2.85473 -2.88488 0.23033 -2.94179 0.29351 0.25794 -2.78995 -0.17740 2.96588 2.91296 -0.22694 -0.06083 2.99599 3.10031 -0.12605 -0.10796 3.10933 2.94473 -0.12116 3.13831 0.07828 0.08922 -2.97081 0.01603 -3.10717 -3.12725 0.03274 0.04249 -3.08403 -3.09745 0.05921 2.99474 -0.08957 -0.04719 -3.13151 -0.08024 3.13226 2.98465 -0.08604 0.06305 -3.11159 -3.00217 0.10638 1.19043 -3.01814 -0.92545 -1.92275 0.15186 2.24456 0.10025 -3.10027 -3.06014 0.02252 0.11433 -3.09965 -3.04271 0.02649 -3.12190 0.00388 -0.06196 3.06382 0.03104 3.12488 -3.07717 0.01667 3.06147 -0.03394 -0.06538 3.12241 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00003 0.00000 0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 -0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00004 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00022 0.00008 0.00002 -0.00008 0.00003 0.00004 -0.00013 0.00006 0.00007 -0.00001 -0.00006 0.00007 -0.00007 -0.00005 0.00012 -0.00004 0.00010 -0.00007 -0.00002 -0.00002 0.00004 0.00001 -0.00005 0.00005 0.00005 0.00003 -0.00008 0.00001 0.00009 -0.00010 0.00000 0.00006 -0.00006 0.00002 0.00002 -0.00005 -0.00005 0.00001 0.00004 -0.00003 0.00002 0.00005 -0.00002 -0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00007 -0.00005 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00027 -0.00025 -0.00023 -0.00020 0.00032 0.00036 0.00017 -0.00005 -0.00041 -0.00063 -0.00040 -0.00044 -0.00038 0.00026 0.00022 0.00028 -0.00007 0.00003 -0.00006 0.00016 0.00011 0.00007 -0.00003 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0.00004 -0.00003 -0.00001 -0.00030 -0.00047 -0.00011 0.00003 0.00057 0.00071 -0.00006 -0.00024 -0.00074 -0.00092 -0.00144 -0.00144 -0.00136 -0.00063 -0.00063 -0.00055 -0.00004 0.00002 0.00006 0.00024 0.00043 0.00027 -0.00004 -0.00021 -0.00056 -0.00029 -0.00007 0.00020 0.00023 0.00029 -0.00021 -0.00015 0.00000 -0.00004 0.00012 0.00008 0.00024 0.00018 -0.00002 -0.00008 -0.00011 -0.00022 0.00016 0.00004 -0.00009 0.00002 -0.00014 -0.00004 0.00022 0.00008 0.00028 0.00014 0.00001 -0.00018 0.00006 -0.00013 -0.00017 -0.00005 -0.00012 0.00000 -0.00008 0.00000 -0.00013 -0.00005 -0.00069 -0.00060 -0.00063 -0.00089 -0.00080 -0.00083 -0.00006 0.00015 -0.00017 0.00004 -0.00006 -0.00018 0.00008 -0.00004 -0.00027 -0.00009 -0.00015 0.00003 0.00015 0.00006 0.00007 -0.00002 0.00010 0.00019 -0.00006 0.00002 2.66106 1.86993 2.68334 2.67371 2.78464 2.66163 2.53725 2.71448 2.76590 2.73798 2.70962 2.73206 2.70355 2.71788 2.72898 2.68301 2.72433 2.70418 2.83075 2.63434 2.07082 2.06661 2.61307 2.07131 2.07117 2.65160 2.06950 2.07595 2.08562 2.08952 2.63727 2.07141 2.09305 2.07922 2.08943 2.68943 2.06636 1.93551 1.86462 2.23694 2.13241 1.83458 2.21518 2.00518 2.06149 2.33980 1.82004 2.12312 2.07912 2.14490 2.05551 2.11881 2.08323 2.08115 1.93928 2.22449 2.11580 2.09088 2.08350 2.10628 1.96430 2.14214 2.17644 2.12531 2.05974 2.09799 2.05498 2.08996 2.13676 2.11993 2.05936 2.10379 2.10074 2.07207 2.10814 2.11205 2.08312 2.08517 1.91935 1.90862 1.96053 1.89060 1.89503 1.88820 2.12402 2.07011 2.08858 1.95955 1.88668 1.95812 1.88280 1.87658 1.89800 2.14642 2.02306 2.11361 2.07097 2.13372 2.07752 0.03011 -3.09659 -3.11830 0.04661 0.35490 -2.76338 -0.01849 -3.13497 2.81588 -0.30060 0.09356 2.16751 -2.01908 -2.67101 -0.59706 1.49954 0.05026 -2.99996 -0.01906 3.09684 0.31367 -2.85446 -2.88492 0.23013 -2.94235 0.29321 0.25787 -2.78975 -0.17717 2.96616 2.91276 -0.22709 -0.06084 2.99595 3.10044 -0.12597 -0.10772 3.10952 2.94471 -0.12124 3.13820 0.07805 0.08939 -2.97077 0.01594 -3.10715 -3.12739 0.03270 0.04271 -3.08395 -3.09718 0.05935 2.99475 -0.08975 -0.04713 -3.13163 -0.08041 3.13220 2.98454 -0.08604 0.06297 -3.11159 -3.00230 0.10633 1.18974 -3.01874 -0.92608 -1.92364 0.15106 2.24373 0.10019 -3.10013 -3.06031 0.02256 0.11427 -3.09983 -3.04264 0.02645 -3.12217 0.00379 -0.06211 3.06384 0.03119 3.12494 -3.07710 0.01665 3.06157 -0.03375 -0.06544 3.12243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.002719 0.000598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.540128e-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 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 16 17 17 18 18 18 19 20 19 34 5 10 16 8 10 5 6 7 8 9 15 11 13 12 14 17 18 12 21 22 14 23 24 19 25 26 27 28 20 29 30 31 32 20 33 1.4082 0.9895 1.4199 1.4148 1.4736 1.4085 1.3427 1.4365 1.4637 1.4489 1.4339 1.4458 1.4307 1.4383 1.4441 1.4198 1.4417 1.431 1.498 1.394 1.0958 1.0936 1.3828 1.0961 1.096 1.4032 1.0951 1.0986 1.1036 1.1057 1.3956 1.0961 1.1076 1.1003 1.1057 1.4232 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 5 5 10 8 5 5 6 2 2 4 4 4 9 4 4 11 3 3 5 6 6 14 2 2 3 7 7 12 8 8 11 7 7 14 9 9 13 6 6 19 2 2 2 26 26 27 9 9 20 10 10 10 30 30 31 1 1 15 17 17 19 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 34 10 16 16 10 6 7 7 4 8 8 9 15 15 11 13 13 5 12 12 14 17 17 3 18 18 12 21 21 11 22 22 14 23 23 13 24 24 19 25 25 26 27 28 27 28 28 20 29 29 30 31 32 31 32 32 15 20 20 19 33 33 110.896 106.8417 128.1768 122.1738 105.1164 126.9277 114.8862 118.1109 134.0729 104.2774 121.6371 119.1247 122.8992 117.7676 121.405 119.3642 119.2308 111.1116 127.4468 121.2346 119.8009 119.3779 120.6768 112.5407 122.7434 124.6986 121.7667 118.0109 120.214 117.7396 119.735 122.4398 121.4631 117.9877 120.5435 120.3618 118.7181 120.7932 121.0145 119.3526 119.4693 109.97 109.3501 112.3324 108.3267 108.5802 108.1844 121.6988 118.6071 119.6672 112.2711 108.0977 112.1982 107.874 107.5214 108.7463 122.9797 115.9122 121.1024 118.6554 122.2549 119.0342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 34 34 10 10 16 16 5 5 16 16 5 5 5 10 10 10 10 10 8 8 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 15 15 4 4 9 9 4 4 13 13 4 4 11 11 3 3 5 5 6 6 17 17 6 6 14 14 2 2 2 3 3 3 7 7 21 21 7 7 23 23 6 6 25 25 9 9 29 29 1 1 15 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 5 5 5 5 10 10 10 10 16 16 16 16 16 16 8 8 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 18 18 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 15 20 4 8 4 8 3 18 3 18 26 27 28 26 27 28 5 12 2 18 2 8 2 8 9 15 9 15 11 13 11 13 3 12 3 12 14 17 14 17 19 25 19 25 12 21 12 21 14 23 14 23 11 22 11 22 13 24 13 24 20 29 20 29 30 31 32 30 31 32 8 22 8 22 9 24 9 24 1 20 1 20 19 33 19 33 17 33 17 1.7424 -177.3949 -178.6591 2.6687 20.3015 -158.3708 -1.056 -179.6068 161.3807 -17.17 5.443 124.2715 -115.6066 -153.0017 -34.1731 85.9488 2.8815 -171.8864 -1.0954 177.422 17.9472 -163.5641 -165.2915 13.1971 -168.5522 16.8166 14.7788 -159.8523 -10.1645 169.9322 166.9005 -13.0028 -3.4856 171.6574 177.6348 -7.2222 -6.1856 178.1517 168.7207 -6.942 179.8118 4.4849 5.112 -170.2149 0.9183 -178.0275 -179.1782 1.876 2.4345 -176.702 -177.471 3.3925 171.5862 -5.132 -2.704 -179.4222 -4.5973 179.4651 171.0081 -4.9295 3.6124 -178.2809 -172.0115 6.0953 68.2067 -172.9269 -53.0244 -110.1653 8.7011 128.6037 5.744 -177.6326 -175.333 1.2904 6.5506 -177.5969 -174.3347 1.5177 -178.8714 0.2223 -3.5499 175.5439 1.7784 179.0422 -176.3087 0.955 175.409 -1.9444 -3.7458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:18,16,14,13,17,11,20,12,15,10,9,7,19,6,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s6;s2s3;s7;s8s11;s7;s9s13;s6;s2;s9;s10;s1s15;s17s19;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102900 0.000000 7.297255 2.212187 0.000000 4.955811 2.593521 3.672612 0.000000 5.411686 1.378616 2.302139 1.439332 0.000000 3.707663 3.278016 4.891119 1.456107 2.591947 0.000000 6.190671 3.756528 4.156824 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0.94779 0.88105 1.14838 1.02177 1.31452 0.33112 0.24161 0.52099 1.15913 0.83095 0.82985 0.69653 1.00510 0.99082 1.12839 0.06727 0.05521 0.39106 1.15969 0.83032 0.88375 0.73705 1.13528 0.93477 0.88784 0.25567 -0.09818 0.28272 1.17425 0.81373 0.74140 0.49587 0.89712 0.91514 0.81938 -0.07590 -0.10695 0.21755 1.17421 0.81377 0.75375 0.33119 0.96388 0.81653 0.85504 -0.01201 -0.02245 0.21761 1.17429 0.81372 0.75005 0.44283 0.91813 0.92204 0.78369 -0.16251 -0.11223 0.20340 1.17425 0.81375 0.75767 0.38691 0.94896 0.92315 0.78464 -0.09094 -0.44792 0.20462 1.17423 0.81380 0.76189 0.36338 0.87095 0.94558 0.83353 0.12750 -0.03920 0.22328 1.17424 0.81376 0.75546 0.38987 0.92856 0.93950 0.79382 -0.30297 -0.17334 0.20569 1.17430 0.81406 0.77590 0.26975 0.82574 0.93871 0.82733 0.06608 -0.02340 0.20327 1.17431 0.81397 0.74836 0.55956 0.92339 0.94213 0.77860 0.10286 0.18919 0.25962 1.17434 0.81399 0.75047 0.56100 0.95470 0.92769 0.75241 0.11934 0.08387 0.22950 1.17431 0.81392 0.74768 0.57753 0.93405 0.94395 0.76578 0.14233 0.18999 0.25215 1.17432 0.81392 0.74852 0.56868 0.94738 0.92961 0.76425 0.23635 0.09418 0.25084 1.17420 0.81389 0.73966 0.54360 0.91914 0.92826 0.83385 0.10528 0.19993 0.29844 1.17416 0.81428 0.73229 0.73612 0.95098 0.84907 0.92457 0.20171 0.14057 0.21010 1.17435 0.81394 0.75277 0.55864 0.93659 0.93829 0.75335 0.10181 0.16576 0.24274 1.17412 0.81431 0.72492 0.69922 0.93818 0.89526 0.93524 0.22937 0.17646 0.21758 1.17436 0.81388 0.77391 0.28590 0.98129 0.78367 0.80813 -0.04408 -0.01046 0.18664 1.17428 0.81404 0.74714 0.54458 0.93979 0.93083 0.78972 0.15681 0.05964 0.24695 0.51935 0.23386 0.51785 0.22709 0.52025 0.23514 0.52053 0.23733 0.53048 0.23855 0.51325 0.18371 0.51798 0.21842 0.51953 0.25435 0.51933 0.23174 0.51145 0.24563 0.50716 0.21646 0.51321 0.25126 0.51585 0.22644 0.49456 0.15511 -0.6112 2.7435 0.6467 2.8842 -124.6181 -95.5969 -120.4467 13.2637 0.8019 0.8021 -11.0642 17.9570 -6.8928 13.2637 0.8019 0.8021 -70.0993 -16.6945 -1.0240 37.3396 -26.4269 1.5949 5.2886 4.0614 1.1622 1.6790 -4501.4113 -2347.9886 -158.8415 164.1385 -13.9694 36.7266 -10.7254 0.7551 1.0977 -1141.2629 -810.6189 -485.5854 1.8194 0.9096 -4.0379 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 0 248.19469999999984 AuxInfo=1/0/N:18,16,14,13,17,11,20,12,15,10,9,7,19,6,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s6;s2s3;s7;s8s11;s7;s9s13;s6;s2;s9;s10;s1s15;s17s19;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.236616 0.000000 7.331442 2.293682 0.000000 5.012362 2.630055 3.700627 0.000000 5.459317 1.419924 2.344071 1.436484 0.000000 3.774259 3.324449 4.924236 1.463679 2.594667 0.000000 6.230233 3.816574 4.208957 1.448870 2.431952 2.498004 0.000000 6.807263 2.253104 1.408460 2.506072 1.433896 3.874546 2.814983 0.000000 4.235436 4.716291 6.190487 2.508483 3.865216 1.445765 2.868740 5.009293 0.000000 6.487455 1.414838 1.342676 3.700887 2.276413 4.632636 4.610327 2.184688 6.008404 0.000000 7.452794 4.180759 3.749385 2.517844 2.812780 3.821152 1.438259 2.408629 4.302630 4.544306 0.000000 7.705580 3.609009 2.536004 2.927647 2.486602 4.370865 2.474445 1.419790 5.199224 3.566215 1.394004 0.000000 6.477478 5.071835 5.648906 2.497365 3.760029 2.861459 1.444149 4.257005 2.450637 5.993850 2.486510 3.776118 0.000000 5.664347 5.420163 6.468642 2.878013 4.299980 2.498075 2.466197 5.140077 1.441664 6.560485 3.761769 4.938072 1.382752 0.000000 2.470455 3.294298 5.243896 2.542423 3.123201 1.430655 3.808531 4.492913 2.462576 4.642660 5.004398 5.290742 4.270440 3.778320 0.000000 4.554299 1.473552 3.659500 3.354499 2.602699 3.504222 4.694598 3.670309 4.804941 2.528523 5.338888 4.961751 5.723188 5.755005 3.096086 0.000000 3.678152 5.694062 7.404495 3.815410 5.066596 2.483504 4.296202 6.310507 1.430985 7.060038 5.726327 6.598704 3.752286 2.496232 2.818456 5.491888 0.000000 7.082518 2.557029 2.517269 5.103983 3.716162 5.867480 6.090731 3.644033 7.271425 1.497984 6.022702 4.976171 7.453138 7.941515 5.624512 3.032922 8.197060 0.000000 1.408221 4.596380 6.626897 3.821883 4.519070 2.466643 4.944528 5.894407 2.830408 5.947195 6.239698 6.645715 5.095856 4.263560 1.403162 4.113676 2.424456 6.794459 0.000000 2.400022 5.661951 7.605946 4.338729 5.345013 2.875495 5.160886 6.695156 2.468627 7.050766 6.564042 7.228536 4.905956 3.777870 2.461179 5.220163 1.395589 8.007361 1.423173 0.000000 8.348885 5.270247 4.674414 3.491303 3.906956 4.666597 2.179406 3.411846 4.888871 5.573635 1.095828 2.163688 2.674444 4.053816 5.929536 6.411548 6.283667 7.031990 7.087401 7.259654 0.000000 8.734347 4.424942 2.825129 4.020209 3.471947 5.459515 3.478213 2.179908 6.263611 4.072498 2.185112 1.093601 4.670157 5.911956 6.346973 5.822854 7.668424 5.333674 7.709645 8.310538 2.532281 0.000000 7.541192 5.968519 6.244516 3.477806 4.607418 3.956304 2.184640 4.846752 3.449115 6.758660 2.677118 4.068737 1.096090 2.157284 5.360153 6.707877 4.641480 8.237542 6.157542 5.875968 2.398053 4.779308 0.000000 6.248829 6.494142 7.544228 3.972726 5.391446 3.482613 3.463879 6.202760 2.190460 7.647283 4.645322 5.904261 2.159854 1.096016 4.645182 6.749798 2.713422 9.020140 4.883468 4.102606 4.748331 6.826804 2.500999 0.000000 2.718824 2.659231 4.628813 2.777363 2.837396 2.186773 4.161484 4.125101 3.453877 3.897847 5.135806 5.131639 4.915276 4.658599 1.095102 2.519013 3.909763 4.751040 2.163331 3.446344 6.146455 6.120429 5.984127 5.601741 0.000000 4.123596 2.117522 4.324857 3.007862 2.729570 2.869130 4.331787 4.005397 3.999321 3.387443 5.208317 5.116566 5.142525 4.992656 2.582345 1.098555 4.607982 4.077876 3.487201 4.408344 6.230000 6.078789 6.156216 5.920025 2.407335 0.000000 5.455089 2.113549 3.868797 4.199228 3.319741 4.472423 5.422842 4.138655 5.700359 2.678938 5.927783 5.434167 6.471811 6.565778 4.152574 1.103645 6.388340 2.775098 5.089575 6.137696 6.972405 6.189839 7.398812 7.537416 3.613022 1.785303 0.000000 3.978204 2.152262 4.267832 3.984998 3.310473 3.875414 5.402632 4.379278 5.185710 3.051936 6.102867 5.708114 6.390516 6.299169 3.058569 1.105729 5.671477 3.267279 3.867154 5.140185 7.189737 6.558132 7.420577 7.273184 2.264769 1.789846 1.789510 0.000000 4.554652 6.717428 8.348062 4.685153 6.009936 3.469805 4.918823 7.188431 2.179751 8.070999 6.321631 7.331660 4.081531 2.708118 3.914254 6.523387 1.096144 9.239022 3.421761 2.159525 6.729842 8.374789 4.786678 2.462546 5.004585 5.595312 7.377152 6.739492 0.000000 7.365725 2.959654 3.200436 5.498303 4.178010 6.202826 6.494651 4.224631 7.548510 2.174472 6.491266 5.523690 7.794705 8.225486 5.978688 3.039887 8.430891 1.107595 7.081701 8.240282 7.486494 5.904591 8.581145 9.272066 5.196127 4.009043 2.391660 3.400524 9.446233 0.000000 8.066998 3.430210 2.609847 5.808908 4.377916 6.711978 6.636547 3.956481 8.108523 2.116262 6.342992 5.139814 8.049643 8.671919 6.553364 4.102956 9.108225 1.100282 7.766280 8.975342 7.278274 5.273885 8.746654 9.759025 5.668091 5.125537 3.836122 4.336454 10.140476 1.784787 0.000000 6.591001 2.861169 3.295366 5.427340 4.134366 5.969667 6.559141 4.290142 7.404050 2.172094 6.641606 5.669897 7.879019 8.231736 5.467435 3.059319 8.187399 1.105673 6.510344 7.819390 7.688576 6.100954 8.739205 9.305091 4.483715 4.157233 2.948004 2.899864 9.263528 1.785123 1.793064 0.000000 2.588227 6.646751 8.647964 5.431868 6.412436 3.968431 6.231360 7.773106 3.470972 8.033853 7.639956 8.319778 5.885645 4.674938 3.439451 6.084292 2.184533 8.909301 2.175232 1.093468 8.306199 9.400184 6.805435 4.818643 4.330687 5.275017 6.957822 5.897880 2.521908 9.111946 9.899983 8.646691 0.000000 0.989527 4.770700 6.827923 4.992977 5.184613 3.959838 6.307676 6.468170 4.711988 5.910114 7.410626 7.484548 6.764134 6.122903 2.537761 4.094492 4.405120 6.375003 1.989039 3.246013 8.370425 8.466742 7.843022 6.826646 2.361537 3.895967 4.981935 3.346445 5.363638 6.705481 7.336733 5.789043 3.562026 0.000000 0.5134481 0.2949531 0.1947397 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9978 LenP2D= 32919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.83D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.503992399508 -839.569602948734 -0.065610549226 -839.721822458137 -0.152219509403 -839.250944535270 0.470877922867 -839.767986373435 -0.517041838165 -839.812112824031 -0.044126450596 -839.813072783643 -0.000959959611 -839.813150907008 -0.000078123366 -839.813156835496 -0.000005928488 -839.813192790734 -0.000035955238 -839.813192932247 -0.000000141512 -839.813193169232 -0.000000236986 -839.813193388729 -0.000000219497 -839.813193406503 -0.000000017773 -839.813193407740 -0.000000001238 -839.813193407819 -0.000000000078 -839.813193407834 -0.000000000015 -839.813193408 17 8.373020097479e+02 -4.885270274272e+03 1.742700893724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40466950e-01 1.07936391e+00 2.54413770e-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 8 7 7 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 -0.020072319 0.023450558 -0.002038408 -0.024847559 0.036657365 0.013226219 0.037335130 -0.018164284 -0.004665569 0.010083080 0.016612099 -0.001388371 -0.028823721 -0.006806423 0.003079149 0.006935889 0.006306750 0.001912670 0.001699939 0.011633238 -0.000418698 0.004780835 -0.029502038 -0.003096485 -0.007157403 0.001172324 0.004107492 0.024587686 0.014274151 -0.006733743 0.031781922 -0.006237769 0.000113142 0.000873837 -0.018864282 -0.000343670 -0.042646887 -0.013393642 0.000527687 0.015158458 -0.038751379 0.001027360 -0.007215287 -0.004582738 -0.018070457 0.000552707 0.011243731 0.010957557 -0.012253558 0.012415410 -0.000590179 0.007037510 0.003939480 -0.005225885 0.023794748 -0.017868903 0.001494843 -0.029029586 -0.011777002 0.003986441 -0.004104318 -0.003992930 0.000145830 0.006368333 -0.000594954 -0.000133958 0.004187136 -0.004162726 0.000039909 -0.005848149 -0.000155314 0.000114991 0.012686166 0.006375249 0.000561740 -0.010020403 0.001539684 -0.004339467 0.008401388 0.002613725 -0.000835142 -0.011036730 0.007656647 0.001618262 -0.001291601 -0.005119543 -0.000287634 0.001638762 0.005480038 0.006674345 0.003611822 -0.003225327 -0.000198994 -0.003477785 0.005235147 -0.000985073 -0.004606378 0.004349407 0.000065941 0.010916334 0.012244249 -0.000301844 0.042646887 0.013072899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.853764489404 -839.853775255656 -0.000010766252 -839.853775148811 0.000000106845 -839.853775314506 -0.000000165695 -839.853775324416 -0.000000009910 -839.853775327889 -0.000000003472 -839.853775328013 -0.000000000125 -839.853775328067 -0.000000000054 -839.853775328043 0.000000000024 -839.853775328 9 8.357235708438e+02 -4.837827467311e+03 1.720043040777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799776 -14.061775 -13.985012 -9.974206 -9.967800 -9.950625 -9.946016 -9.928557 -9.927335 -9.924575 -9.917060 -9.916873 -9.912957 -9.912177 -9.910168 -9.909781 -9.904704 -9.903803 -9.903464 -9.901284 -0.976599 -0.937479 -0.819410 -0.803252 -0.770338 -0.733414 -0.708357 -0.700954 -0.676438 -0.670487 -0.651181 -0.630577 -0.585966 -0.567522 -0.552623 -0.546666 -0.514484 -0.497305 -0.490072 -0.476835 -0.457079 -0.439095 -0.432544 -0.428809 -0.407524 -0.395639 -0.391830 -0.390695 -0.385078 -0.379524 -0.377079 -0.366113 -0.360870 -0.357102 -0.355139 -0.335312 -0.330995 -0.330840 -0.321698 -0.301327 -0.299553 -0.290716 -0.268900 -0.258119 -0.236420 -0.217779 -0.213538 -0.193367 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79978 -14.06178 -13.98501 -9.97421 -9.96780 -9.95063 -9.94602 -9.92856 -9.92734 -9.92457 -9.91706 -9.91687 -9.91296 -9.91218 -9.91017 -9.90978 -9.90470 -9.90380 -9.90346 -9.90128 -0.97660 -0.93748 -0.81941 -0.80325 -0.77034 -0.73341 -0.70836 -0.70095 -0.67644 -0.67049 -0.65118 -0.63058 -0.58597 -0.56752 -0.55262 -0.54667 -0.51448 -0.49730 -0.49007 -0.47683 -0.45708 -0.43910 -0.43254 -0.42881 -0.40752 -0.39564 -0.39183 -0.39070 -0.38508 -0.37952 -0.37708 -0.36611 -0.36087 -0.35710 -0.35514 -0.33531 -0.33099 -0.33084 -0.32170 -0.30133 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-0.19900 0.20178 -0.03900 -0.03940 0.11519 -0.12838 -0.17934 0.04579 -0.14016 0.09089 0.00176 -0.07176 0.34230 -0.00640 0.04464 -0.02102 0.01459 0.01747 -0.04654 -0.01404 -0.01661 0.00521 -0.01566 0.01355 0.02020 -0.03356 0.01472 -0.00263 0.00245 -0.00177 -0.00108 0.00418 -0.00706 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13231 0.85943 0.94924 0.89944 1.14864 1.03355 1.26987 0.36156 0.28652 0.48860 1.15921 0.83099 0.82342 0.73631 0.98499 0.98869 1.10092 0.11891 0.12162 0.36185 1.15983 0.83023 0.88986 0.77000 1.10221 0.90874 0.89666 0.27148 -0.05677 0.29054 1.17428 0.81375 0.74111 0.50474 0.89680 0.90960 0.81195 -0.09334 -0.12180 0.23442 1.17429 0.81384 0.75142 0.36268 0.95096 0.79877 0.84864 -0.01527 -0.03814 0.20984 1.17434 0.81374 0.74797 0.47846 0.91013 0.90245 0.78927 -0.18024 -0.05276 0.16675 1.17435 0.81383 0.75268 0.46654 0.91931 0.90453 0.77944 -0.05085 -0.41251 0.19735 1.17432 0.81390 0.75879 0.41556 0.84994 0.92481 0.82911 0.10792 -0.02564 0.21070 1.17432 0.81384 0.75074 0.46046 0.91046 0.91293 0.79158 -0.27165 -0.14170 0.18794 1.17443 0.81414 0.77644 0.29338 0.80006 0.91696 0.81952 0.05331 -0.01937 0.20474 1.17436 0.81402 0.74875 0.56438 0.90564 0.93507 0.77928 0.10788 0.18164 0.25527 1.17437 0.81404 0.75022 0.56741 0.94173 0.91234 0.76575 0.11697 0.08387 0.22901 1.17436 0.81397 0.74902 0.57439 0.91582 0.93392 0.76870 0.13839 0.17818 0.24997 1.17436 0.81397 0.74853 0.57164 0.93799 0.90779 0.77405 0.21685 0.09495 0.24862 1.17426 0.81398 0.73778 0.56165 0.91100 0.90735 0.83551 0.12636 0.22037 0.26487 1.17423 0.81437 0.73337 0.72497 0.93340 0.86773 0.89530 0.17600 0.14623 0.18078 1.17438 0.81398 0.75157 0.56756 0.92382 0.91933 0.76806 0.10526 0.16558 0.24474 1.17416 0.81434 0.72332 0.71294 0.92990 0.89015 0.92768 0.22395 0.17533 0.20375 1.17446 0.81397 0.77236 0.33259 0.95879 0.76305 0.80512 -0.07915 0.00983 0.16915 1.17434 0.81409 0.74801 0.56445 0.92473 0.91083 0.79515 0.14555 0.07761 0.22658 0.51600 0.24157 0.51279 0.23579 0.51613 0.24383 0.51591 0.24462 0.51674 0.23714 0.50883 0.20836 0.51177 0.24622 0.51217 0.26733 0.51575 0.24138 0.50637 0.26494 0.50471 0.22249 0.50715 0.26468 0.51117 0.23426 0.48551 0.16404 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 O N N 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 -0.429170 -0.226904 -0.062782 0.128495 0.142980 0.249889 0.455333 -0.059417 0.411082 0.166399 -0.466281 -0.355697 -0.496728 -0.488756 -0.553129 -0.646380 -0.434270 -0.775519 0.279837 -0.381332 0.242430 0.251419 0.240042 0.239473 0.246119 0.282805 0.242018 0.220491 0.242866 0.228689 0.272804 0.228168 0.254576 0.350448 0.00000 -2.28687648e-01 1.02121618e+00 4.69283695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5813 2.5957 1.1928 2.9152 -124.7626 -95.9075 -119.7569 12.2002 1.0124 -0.2728 -11.2869 17.5682 -6.2813 12.2002 1.0124 -0.2728 -62.8983 -19.3239 12.9430 35.3431 -26.1133 28.1696 3.0368 7.4526 -1.2285 11.6008 -4546.1816 -2331.8020 -275.2638 142.8625 -23.3657 16.9694 -20.0955 26.0619 25.0073 -1145.2579 -844.7034 -479.7170 33.3087 -6.2816 -10.5846 0 -839.8537753 4.743E-9 1.739E-5 -8.3915555,13.0615229,-4.6699674,9.0705494,0.7526772,-0.2028275 C01 [X(C17H14N2O1)] -0.2286876 1.0212162 0.4692837 @ 0.000013352 -0.000032928 0.000015689 -0.000040057 0.000059694 -0.000002621 0.000010471 0.000005181 0.000008111 -0.000005723 0.000029149 0.000027617 -0.000002259 -0.000071440 -0.000028070 0.000003370 0.000002367 0.000016120 -0.000019489 -0.000050364 -0.000002007 0.000015502 0.000019725 -0.000000188 -0.000001590 -0.000015845 -0.000007628 0.000018801 -0.000038210 -0.000020450 -0.000022552 0.000011366 0.000006568 0.000015573 0.000027330 0.000006119 0.000032021 0.000017327 -0.000003547 -0.000015898 0.000025640 0.000009362 0.000006179 -0.000014660 0.000004529 -0.000000580 -0.000010225 0.000007156 -0.000005123 0.000009845 -0.000005998 -0.000000377 -0.000004609 -0.000003160 -0.000009499 0.000044505 -0.000032253 0.000002454 0.000001022 0.000013972 0.000006134 -0.000002982 -0.000001430 -0.000012225 -0.000022237 -0.000001942 -0.000010813 -0.000001353 0.000004988 0.000001294 -0.000004102 -0.000002365 0.000018014 0.000013018 -0.000010486 0.000000148 0.000008795 -0.000006767 -0.000000504 -0.000001519 0.000016445 0.000007252 0.000000111 -0.000004647 -0.000001289 0.000003551 -0.000001402 0.000003583 -0.000001234 -0.000000511 -0.000000303 -0.000006513 -0.000000746 -0.000005272 -0.000002961 -0.000000901 -0.000001746 0.000001847 -0.000002304 0.000001148 0.000000712 0.000002746 248.19469999999984 AuxInfo=1/0/N:18,16,14,13,17,11,20,12,15,10,9,7,19,6,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s6;s2s3;s7;s8s11;s7;s9s13;s6;s2;s9;s10;s1s15;s17s19;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000150593 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:18,16,14,13,17,11,20,12,15,10,9,7,19,6,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s6;s2s3;s7;s8s11;s7;s9s13;s6;s2;s9;s10;s1s15;s17s19;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14037.inp" -scrdir="/scratch/" chk=000150593-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 000150593 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 16 14 14 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 15.9949146 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 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 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 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| 0.000223 0.000039 0.025452 0.004869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.469691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.2070698472 228 536 228 69 69 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 34 34 34 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 0 248.19469999999984 AuxInfo=1/0/N:18,16,14,13,17,11,20,12,15,10,9,7,19,6,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s6;s2s3;s7;s8s11;s7;s9s13;s6;s2;s9;s10;s1s15;s17s19;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.236615 0.000000 7.331442 2.293683 0.000000 5.012362 2.630055 3.700628 0.000000 5.459317 1.419924 2.344071 1.436484 0.000000 3.774260 3.324448 4.924236 1.463678 2.594666 0.000000 6.230233 3.816574 4.208958 1.448870 2.431952 2.498003 0.000000 6.807263 2.253104 1.408461 2.506071 1.433895 3.874545 2.814983 0.000000 4.235436 4.716290 6.190488 2.508483 3.865216 1.445765 2.868740 5.009293 0.000000 6.487455 1.414838 1.342675 3.700888 2.276414 4.632636 4.610327 2.184689 6.008405 0.000000 7.452794 4.180759 3.749385 2.517843 2.812779 3.821151 1.438259 2.408629 4.302630 4.544306 0.000000 7.705581 3.609010 2.536005 2.927648 2.486602 4.370865 2.474446 1.419790 5.199225 3.566215 1.394004 0.000000 6.477478 5.071835 5.648907 2.497364 3.760028 2.861458 1.444149 4.257004 2.450638 5.993850 2.486510 3.776119 0.000000 5.664348 5.420164 6.468643 2.878013 4.299980 2.498076 2.466198 5.140077 1.441665 6.560486 3.761769 4.938073 1.382753 0.000000 2.470455 3.294297 5.243896 2.542423 3.123201 1.430656 3.808531 4.492913 2.462576 4.642661 5.004398 5.290742 4.270440 3.778320 0.000000 4.554298 1.473552 3.659500 3.354499 2.602699 3.504221 4.694598 3.670308 4.804941 2.528524 5.338887 4.961751 5.723187 5.755005 3.096085 0.000000 3.678153 5.694061 7.404495 3.815409 5.066596 2.483505 4.296201 6.310507 1.430984 7.060038 5.726326 6.598704 3.752285 2.496232 2.818456 5.491888 0.000000 7.082518 2.557029 2.517268 5.103984 3.716163 5.867480 6.090731 3.644033 7.271425 1.497983 6.022701 4.976170 7.453138 7.941516 5.624513 3.032923 8.197060 0.000000 1.408221 4.596380 6.626898 3.821883 4.519071 2.466644 4.944528 5.894407 2.830407 5.947195 6.239698 6.645716 5.095856 4.263560 1.403163 4.113676 2.424455 6.794460 0.000000 2.400022 5.661951 7.605947 4.338729 5.345013 2.875496 5.160885 6.695155 2.468626 7.050766 6.564042 7.228536 4.905956 3.777870 2.461179 5.220163 1.395589 8.007361 1.423173 0.000000 8.348885 5.270247 4.674415 3.491303 3.906956 4.666597 2.179407 3.411846 4.888871 5.573635 1.095828 2.163688 2.674443 4.053816 5.929537 6.411548 6.283667 7.031990 7.087402 7.259654 0.000000 8.734347 4.424942 2.825129 4.020209 3.471946 5.459515 3.478214 2.179908 6.263612 4.072498 2.185112 1.093601 4.670157 5.911956 6.346973 5.822854 7.668424 5.333674 7.709645 8.310538 2.532281 0.000000 7.541192 5.968519 6.244516 3.477805 4.607418 3.956304 2.184639 4.846752 3.449115 6.758660 2.677118 4.068737 1.096090 2.157284 5.360153 6.707877 4.641479 8.237542 6.157542 5.875968 2.398053 4.779308 0.000000 6.248829 6.494142 7.544229 3.972725 5.391445 3.482613 3.463879 6.202759 2.190460 7.647283 4.645322 5.904261 2.159854 1.096016 4.645182 6.749797 2.713422 9.020140 4.883467 4.102606 4.748331 6.826804 2.500999 0.000000 2.718824 2.659230 4.628813 2.777363 2.837396 2.186773 4.161484 4.125100 3.453877 3.897847 5.135806 5.131639 4.915276 4.658599 1.095102 2.519012 3.909763 4.751040 2.163332 3.446345 6.146455 6.120429 5.984127 5.601741 0.000000 4.123596 2.117521 4.324857 3.007863 2.729571 2.869130 4.331787 4.005396 3.999321 3.387443 5.208317 5.116566 5.142525 4.992657 2.582345 1.098554 4.607983 4.077876 3.487202 4.408344 6.230000 6.078789 6.156216 5.920025 2.407334 0.000000 5.455089 2.113548 3.868797 4.199228 3.319741 4.472422 5.422842 4.138655 5.700358 2.678937 5.927782 5.434166 6.471811 6.565778 4.152574 1.103645 6.388340 2.775098 5.089575 6.137696 6.972405 6.189839 7.398812 7.537415 3.613021 1.785303 0.000000 3.978204 2.152261 4.267832 3.984998 3.310472 3.875414 5.402632 4.379277 5.185710 3.051936 6.102866 5.708113 6.390515 6.299169 3.058569 1.105729 5.671477 3.267279 3.867154 5.140185 7.189736 6.558131 7.420577 7.273183 2.264768 1.789846 1.789509 0.000000 4.554652 6.717427 8.348062 4.685152 6.009936 3.469805 4.918823 7.188430 2.179750 8.070999 6.321631 7.331660 4.081531 2.708118 3.914254 6.523387 1.096144 9.239022 3.421761 2.159525 6.729842 8.374789 4.786678 2.462546 5.004585 5.595312 7.377152 6.739491 0.000000 7.365724 2.959654 3.200436 5.498304 4.178011 6.202825 6.494651 4.224631 7.548509 2.174472 6.491266 5.523690 7.794705 8.225487 5.978688 3.039887 8.430891 1.107595 7.081701 8.240281 7.486494 5.904591 8.581145 9.272065 5.196126 4.009042 2.391659 3.400524 9.446232 0.000000 8.066999 3.430211 2.609846 5.808908 4.377917 6.711978 6.636547 3.956481 8.108523 2.116262 6.342992 5.139814 8.049643 8.671920 6.553365 4.102957 9.108225 1.100282 7.766281 8.975343 7.278275 5.273886 8.746654 9.759025 5.668091 5.125537 3.836122 4.336454 10.140476 1.784787 0.000000 6.591000 2.861169 3.295365 5.427340 4.134366 5.969666 6.559140 4.290142 7.404049 2.172094 6.641605 5.669896 7.879019 8.231736 5.467435 3.059319 8.187399 1.105673 6.510344 7.819390 7.688575 6.100954 8.739204 9.305090 4.483714 4.157232 2.948003 2.899863 9.263527 1.785122 1.793065 0.000000 2.588227 6.646750 8.647965 5.431868 6.412436 3.968431 6.231359 7.773105 3.470971 8.033854 7.639956 8.319778 5.885645 4.674938 3.439451 6.084291 2.184533 8.909301 2.175232 1.093468 8.306198 9.400183 6.805435 4.818643 4.330687 5.275018 6.957822 5.897880 2.521907 9.111945 9.899983 8.646690 0.000000 0.989527 4.770700 6.827923 4.992977 5.184613 3.959838 6.307676 6.468169 4.711988 5.910114 7.410625 7.484548 6.764134 6.122904 2.537761 4.094492 4.405120 6.375004 1.989040 3.246013 8.370425 8.466742 7.843022 6.826646 2.361537 3.895967 4.981935 3.346445 5.363637 6.705481 7.336733 5.789043 3.562026 0.000000 C17H14N2O 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 0 248.19469999999984 AuxInfo=1/0/N:18,16,14,13,17,11,20,12,15,10,9,7,19,6,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s6;s2s3;s7;s8s11;s7;s9s13;s6;s2;s9;s10;s1s15;s17s19;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5134482 0.2949531 0.1947397 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= 11026 NPrTT= 57078 LenC2= 9978 LenP2D= 32919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.83D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.563525128879 -839.599218248377 -0.035693119497 -839.755795317678 -0.156577069301 -839.338755747796 0.417039569882 -839.818801936909 -0.480046189113 -839.852185246257 -0.033383309348 -839.853600359320 -0.001415113063 -839.853745799457 -0.000145440137 -839.853751022851 -0.000005223394 -839.853753428459 -0.000002405608 -839.853808451766 -0.000055023307 -839.853808798617 -0.000000346851 -839.853808634460 0.000000164157 -839.853808868550 -0.000000234090 -839.853808869746 -0.000000001196 -839.853808870021 -0.000000000275 -839.853808870088 -0.000000000066 -839.853808870061 0.000000000026 -839.853808870 18 8.357234213225e+02 -4.837827302233e+03 1.720043002193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789186. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 9.57D+02 2.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.74D+02 1.63D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.60D+00 8.82D-02. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 7.17D-04 2.37D-03. 75 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 7.47D-08 3.00D-05. 15 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.84D-11 5.58D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 4.01D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 500 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.873 -4.651 255.177 13.743 2.826 94.736 629.770 -37.915 567.517 50.972 13.993 159.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2835.200S Sat Sep 2 22:30:33 2017 -18.79978 -14.06177 -13.98501 -9.97420 -9.96780 -9.95062 -9.94602 -9.92856 -9.92734 -9.92458 -9.91707 -9.91687 -9.91296 -9.91218 -9.91017 -9.90978 -9.90470 -9.90381 -9.90347 -9.90129 -0.97660 -0.93748 -0.81941 -0.80326 -0.77034 -0.73342 -0.70836 -0.70096 -0.67644 -0.67049 -0.65118 -0.63058 -0.58597 -0.56752 -0.55262 -0.54667 -0.51448 -0.49731 -0.49007 -0.47684 -0.45708 -0.43909 -0.43254 -0.42881 -0.40752 -0.39564 -0.39183 -0.39070 -0.38508 -0.37952 -0.37708 -0.36611 -0.36087 -0.35710 -0.35514 -0.33531 -0.33099 -0.33084 -0.32170 -0.30133 -0.29955 -0.29072 -0.26890 -0.25812 -0.23642 -0.21778 -0.21354 -0.19337 -0.17926 -0.07083 -0.05955 -0.03172 -0.00846 0.00351 0.01885 0.04161 0.06069 0.07111 0.08457 0.09198 0.10135 0.10752 0.11204 0.12018 0.12441 0.13063 0.13798 0.14122 0.14680 0.15294 0.15998 0.16415 0.17210 0.17637 0.18321 0.19203 0.19470 0.20282 0.21360 0.22228 0.22803 0.23663 0.24102 0.24650 0.25254 0.26550 0.26809 0.26980 0.27570 0.28544 0.28931 0.29209 0.29809 0.31107 0.31905 0.32373 0.33337 0.33674 0.34381 0.34742 0.35527 0.35868 0.36609 0.36943 0.37748 0.37810 0.38618 0.38939 0.39153 0.39547 0.39962 0.40406 0.40473 0.41285 0.41865 0.42404 0.42960 0.43973 0.45552 0.46239 0.46711 0.48018 0.49254 0.49765 0.50340 0.52784 0.53589 0.54512 0.55068 0.56019 0.57075 0.58550 0.59807 0.60866 0.62092 0.62716 0.63704 0.65152 0.65462 0.66539 0.68118 0.69494 0.70246 0.71835 0.72516 0.74131 0.77376 0.78760 0.79986 0.81086 0.83487 0.85851 0.86230 0.90470 0.92120 0.92604 0.94555 0.95500 0.96083 0.97868 0.98458 0.99380 1.00526 1.01697 1.02294 1.03922 1.04166 1.09499 1.10484 1.11249 1.12486 1.13379 1.14455 1.17110 1.18591 1.18965 1.22230 1.22594 1.25927 1.27178 1.30981 1.34719 1.40088 1.42902 1.45157 1.47810 1.52774 1.71228 22.26894 22.45286 22.45974 22.51220 22.53297 22.56790 22.59691 22.60604 22.62528 22.64246 22.68314 22.69299 22.71838 22.76073 22.77699 22.78645 22.79935 31.51081 31.57062 41.51150 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 O N N 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 -0.429181 -0.226890 -0.062805 0.128471 0.142814 0.249925 0.455252 -0.059440 0.411098 0.166426 -0.466233 -0.355667 -0.496731 -0.488718 -0.553187 -0.646376 -0.434242 -0.775561 0.279924 -0.381296 0.242427 0.251414 0.240056 0.239463 0.246127 0.282813 0.242019 0.220487 0.242880 0.228707 0.272817 0.228188 0.254576 0.350444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.078737 -0.226890 -0.062805 0.128471 0.142814 0.249925 0.455252 -0.059440 0.411098 0.166426 -0.223805 -0.104253 -0.256675 -0.249254 -0.307060 0.098942 -0.191362 -0.045850 0.279924 -0.126720 0.00000 1.78524873e-01 -1.02037880e+00 4.92302821e-01 2.99873295e+02 -4.65088377e+00 2.55176901e+02 1.37428703e+01 2.82614737e+00 9.47355456e+01 -0.0007 -0.0005 -0.0002 0.6403 5.4779 8.0324 63.7781 70.5275 98.2043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.7747 70.5192 98.2026 115.7871 129.1198 150.0864 168.0015 186.5658 234.2578 250.2753 287.6464 303.6944 316.5354 326.3518 353.9763 360.3312 394.3606 416.1128 437.9563 455.6568 482.7560 510.6479 543.7011 556.8855 584.2669 608.0654 628.4417 649.5538 667.2213 673.1569 689.7008 731.4110 744.8453 783.9223 789.8144 805.5760 831.0194 842.4544 853.7046 863.2711 869.2591 952.9618 964.4504 968.9151 978.9202 989.3666 1002.1485 1042.8817 1077.4205 1102.1104 1115.0269 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