Gaussian 09 GINC-KIMIK2023 CBGUSER 000043809 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,6,7,2,3,11,12,8,9,4,5,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s1s5;s1;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27565.inp" -scrdir="/scratch/" chk=000043809.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043809 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 8 9 10 4 6 16 17 5 7 18 19 5 8 9 7 20 21 22 23 24 25 11 12 13 26 14 27 15 28 15 29 30 1.3719 1.3718 1.3947 1.4892 1.5383 1.0958 1.0969 1.4893 1.5384 1.0957 1.0968 1.4261 1.3777 1.3776 1.538 1.0977 1.0958 1.0977 1.0959 1.0822 1.0823 1.3891 1.3891 1.3949 1.0862 1.3949 1.0863 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 8 9 4 4 4 6 6 16 5 5 5 7 7 18 2 2 5 3 3 4 2 2 2 7 7 20 3 3 3 6 6 22 1 1 4 1 1 5 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 9 10 10 6 16 17 16 17 17 7 18 19 18 19 19 5 8 8 4 9 9 7 20 21 20 21 21 6 22 23 22 23 23 4 24 24 5 25 25 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 109.8684 125.0812 125.0504 111.2993 110.5431 108.6764 109.5636 109.2551 107.4093 111.2986 110.546 108.6824 109.5624 109.2489 107.4085 123.1772 129.5004 107.3097 123.1841 129.5001 107.3028 111.9841 109.487 109.397 108.9485 109.9326 106.96 111.9876 109.495 109.3957 108.9383 109.9331 106.9594 107.7539 122.5744 129.6518 107.7647 122.573 129.6414 119.5656 119.5939 120.8404 119.5809 122.5166 117.8886 119.5736 122.5188 117.8944 119.995 120.026 119.9783 120.0011 120.0284 119.9699 120.009 119.9996 119.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 9 9 6 6 16 16 17 17 4 4 4 16 16 16 17 17 17 7 7 18 18 19 19 5 5 5 18 18 18 19 19 19 2 2 8 8 2 2 5 5 3 3 4 4 2 2 2 20 20 20 21 21 21 1 1 12 12 1 1 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 24 4 24 5 25 5 25 11 12 11 12 5 8 5 8 5 8 7 20 21 7 20 21 7 20 21 4 9 4 9 4 9 6 22 23 6 22 23 6 22 23 3 9 3 9 1 24 1 24 1 25 1 25 3 22 23 3 22 23 3 22 23 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 0.093 -178.4291 -179.8899 1.5879 0.0354 -178.4497 -179.9816 1.5333 30.005 -150.1678 -149.9755 29.8517 16.2889 -165.1753 138.2883 -43.1759 -104.0697 74.4661 -44.702 76.2497 -166.8368 -167.2673 -46.3156 70.5978 75.3148 -163.7335 -46.8201 16.2532 -165.2253 138.2526 -43.226 -104.1012 74.4203 -44.6665 76.28 -166.8034 -167.2342 -46.2877 70.6289 75.3532 -163.7003 -46.7837 -2.1766 179.0184 179.0068 0.2017 -178.8961 -0.5136 -0.1797 178.2028 -178.849 -0.5069 -0.145 178.1971 61.1623 -60.1059 -177.0084 -60.1005 178.6314 61.7289 -177.0094 61.7224 -55.18 179.8426 1.2264 0.0176 -178.5986 -179.8394 1.5077 -0.0145 -178.6674 -0.0149 -179.7059 178.665 -1.026 0.0085 -179.7115 178.7234 -0.9967 0.0091 -179.9943 179.7003 -0.3032 -0.0059 179.9975 179.7143 -0.2823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6630 LenP2D= 22443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.57D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00511 0.00568 0.01124 0.01388 0.01640 0.01728 0.01974 0.02081 0.02092 0.02153 0.02157 0.02158 0.02158 0.02160 0.02184 0.02194 0.02219 0.02225 0.02273 0.02798 0.02996 0.04238 0.04364 0.04839 0.05289 0.05909 0.06092 0.07286 0.08061 0.08064 0.09082 0.09109 0.09148 0.11182 0.12152 0.15015 0.15953 0.15990 0.15994 0.15998 0.16000 0.16111 0.18211 0.19181 0.21996 0.22001 0.23683 0.23884 0.24493 0.25000 0.25000 0.27457 0.27964 0.28083 0.28247 0.32657 0.33225 0.33938 0.33967 0.34022 0.34031 0.34144 0.34150 0.34155 0.34265 0.35250 0.35251 0.35265 0.35292 0.35346 0.35722 0.35984 0.38340 0.42188 0.42311 0.43750 0.44930 0.46491 0.46893 0.47130 0.47333 0.48292 0.50355 0.52990 RFO step: Lambda=-2.19164078D-06. 1 2 3 0.00122986 0.00000267 0.00000000 0.00000273 0.00000188 0.00000188 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 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 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 2.66190 2.66190 2.69925 2.86070 2.93436 2.09268 2.09801 2.86070 2.93436 2.09269 2.09801 2.73758 2.63774 2.63774 2.92776 2.09551 2.09207 2.09551 2.09206 2.05448 2.05448 2.68171 2.68171 2.66500 2.06886 2.66501 2.06886 2.67268 2.07076 2.67267 2.07076 2.06937 1.89286 2.19517 2.19515 1.92664 1.93907 1.92087 1.92292 1.89697 1.85571 1.92666 1.93908 1.92085 1.92288 1.89701 1.85571 2.14599 2.26150 1.87530 2.14601 2.26149 1.87529 1.94433 1.91177 1.91299 1.90158 1.92153 1.87009 1.94436 1.91176 1.91298 1.90155 1.92155 1.87009 1.89061 2.11429 2.27640 1.89061 2.11429 2.27641 2.09934 2.09931 2.08453 2.09540 2.09166 2.09575 2.09541 2.09166 2.09575 2.10508 2.08240 2.09558 2.10508 2.08240 2.09558 2.08073 2.10122 2.10123 -0.00445 -3.08670 3.13723 0.05499 -0.00427 -3.08667 3.13722 0.05483 0.49541 -2.64608 -2.64608 0.49563 0.31713 -2.85870 2.45576 -0.72007 -1.77681 1.33054 -0.82522 1.27985 -2.95622 -2.97328 -0.86821 1.17890 1.28306 -2.89506 -0.84794 0.31694 -2.85902 2.45554 -0.72042 -1.77705 1.33018 -0.82504 1.28001 -2.95608 -2.97310 -0.86805 1.17905 1.28325 -2.89488 -0.84779 -0.06913 3.10022 3.10012 -0.01370 -3.10038 -0.02552 0.01110 3.08595 -3.10038 -0.02536 0.01099 3.08601 1.12949 -0.98154 -3.02761 -0.98155 -3.09259 1.14453 -3.02764 1.14451 -0.90156 -3.13415 0.03694 0.00733 -3.10476 -3.13432 0.03680 0.00738 -3.10469 -0.01481 -3.13942 3.09721 -0.02740 -0.01485 -3.13943 3.09715 -0.02743 0.00741 -3.13414 3.13190 -0.00966 0.00745 -3.13418 3.13190 -0.00973 0.00013 0.00013 -0.00037 -0.00005 -0.00008 -0.00015 -0.00003 -0.00005 -0.00008 -0.00015 -0.00003 0.00011 -0.00014 -0.00014 0.00018 -0.00002 -0.00016 -0.00002 -0.00016 0.00002 0.00002 0.00016 0.00016 0.00015 -0.00011 0.00015 -0.00011 -0.00003 -0.00005 -0.00003 -0.00005 -0.00002 -0.00014 0.00007 0.00007 0.00010 -0.00006 -0.00004 0.00002 -0.00006 0.00004 0.00010 -0.00006 -0.00004 0.00002 -0.00006 0.00004 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00008 -0.00007 -0.00001 0.00008 -0.00007 -0.00001 0.00009 0.00009 -0.00018 0.00008 0.00004 -0.00012 0.00008 0.00004 -0.00012 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00003 -0.00001 -0.00001 0.00002 0.00006 0.00002 0.00006 0.00001 0.00006 0.00002 0.00006 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00009 0.00005 0.00007 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00005 0.00003 -0.00001 0.00009 0.00005 0.00007 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00005 0.00000 0.00003 0.00003 0.00006 -0.00001 -0.00006 -0.00005 -0.00009 -0.00001 -0.00006 -0.00004 -0.00009 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00030 0.00030 -0.00020 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00027 -0.00029 -0.00029 0.00008 -0.00006 -0.00005 -0.00006 -0.00005 -0.00013 -0.00013 0.00005 0.00006 -0.00027 -0.00009 -0.00027 -0.00009 -0.00019 0.00000 -0.00019 0.00000 -0.00009 -0.00075 0.00038 0.00038 -0.00014 0.00008 -0.00009 0.00053 -0.00034 -0.00005 -0.00014 0.00008 -0.00009 0.00054 -0.00034 -0.00005 -0.00012 0.00015 -0.00005 -0.00012 0.00016 -0.00005 -0.00051 -0.00017 0.00032 -0.00008 0.00039 0.00007 -0.00051 -0.00017 0.00032 -0.00008 0.00039 0.00007 0.00042 -0.00087 0.00036 0.00042 -0.00087 0.00036 0.00003 0.00003 -0.00006 -0.00004 -0.00053 0.00055 -0.00004 -0.00053 0.00055 0.00009 -0.00005 -0.00004 0.00009 -0.00005 -0.00003 -0.00003 0.00001 0.00002 -0.00021 0.00125 -0.00022 0.00124 -0.00018 0.00126 -0.00018 0.00127 -0.00082 -0.00082 -0.00083 -0.00083 0.00132 0.00081 0.00196 0.00145 0.00189 0.00138 -0.00120 -0.00174 -0.00157 -0.00157 -0.00212 -0.00194 -0.00161 -0.00216 -0.00199 0.00134 0.00084 0.00198 0.00148 0.00191 0.00141 -0.00122 -0.00176 -0.00159 -0.00159 -0.00214 -0.00196 -0.00164 -0.00218 -0.00201 -0.00143 -0.00102 -0.00102 -0.00062 0.00096 -0.00073 0.00051 -0.00118 0.00093 -0.00074 0.00049 -0.00118 0.00117 0.00176 0.00150 0.00176 0.00235 0.00209 0.00150 0.00209 0.00182 -0.00009 0.00062 -0.00009 0.00061 -0.00011 0.00056 -0.00011 0.00057 0.00020 0.00005 -0.00052 -0.00067 0.00019 0.00005 -0.00050 -0.00064 -0.00011 -0.00010 0.00004 0.00004 -0.00008 -0.00009 0.00006 0.00005 0.00041 0.00041 -0.00090 -0.00021 -0.00015 -0.00040 -0.00001 -0.00021 -0.00015 -0.00041 -0.00001 0.00046 -0.00036 -0.00036 0.00087 0.00001 -0.00044 0.00001 -0.00044 0.00020 0.00020 0.00042 0.00042 0.00038 -0.00021 0.00038 -0.00021 0.00007 -0.00010 0.00007 -0.00010 -0.00001 0.00013 -0.00007 -0.00006 0.00085 0.00030 -0.00124 0.00098 -0.00118 0.00022 0.00084 0.00030 -0.00123 0.00099 -0.00120 0.00022 -0.00040 0.00018 0.00013 -0.00042 0.00018 0.00014 0.00009 0.00075 -0.00060 0.00013 0.00004 -0.00042 0.00008 0.00075 -0.00060 0.00014 0.00004 -0.00042 -0.00018 -0.00006 0.00009 -0.00018 -0.00006 0.00008 0.00026 0.00028 -0.00054 0.00031 0.00032 -0.00062 0.00030 0.00032 -0.00061 -0.00008 0.00049 -0.00041 -0.00007 0.00049 -0.00042 0.00007 -0.00003 -0.00003 0.00098 0.00334 0.00089 0.00324 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0.00030 0.00032 0.00071 0.00038 -0.00133 0.00151 -0.00152 0.00017 0.00070 0.00038 -0.00132 0.00153 -0.00154 0.00017 -0.00053 0.00033 0.00008 -0.00054 0.00034 0.00009 -0.00042 0.00058 -0.00028 0.00005 0.00043 -0.00035 -0.00043 0.00058 -0.00028 0.00006 0.00043 -0.00035 0.00024 -0.00093 0.00044 0.00024 -0.00094 0.00044 0.00029 0.00031 -0.00060 0.00027 -0.00021 -0.00007 0.00026 -0.00021 -0.00007 0.00001 0.00044 -0.00045 0.00002 0.00044 -0.00045 0.00003 -0.00002 -0.00001 0.00077 0.00458 0.00067 0.00448 0.00045 0.00447 0.00055 0.00456 -0.00241 -0.00250 -0.00253 -0.00262 0.00396 -0.00071 0.00664 0.00197 0.00625 0.00158 -0.00099 -0.00081 -0.00107 -0.00299 -0.00281 -0.00307 -0.00316 -0.00298 -0.00324 0.00403 -0.00058 0.00672 0.00212 0.00634 0.00174 -0.00105 -0.00087 -0.00111 -0.00306 -0.00287 -0.00312 -0.00323 -0.00304 -0.00329 -0.00556 -0.00185 -0.00179 0.00192 0.00248 -0.00188 -0.00164 -0.00600 0.00261 -0.00197 -0.00145 -0.00603 -0.00090 -0.00139 -0.00125 -0.00138 -0.00188 -0.00173 -0.00124 -0.00173 -0.00159 0.00006 0.00039 0.00014 0.00048 0.00017 0.00046 0.00009 0.00038 -0.00025 -0.00047 -0.00059 -0.00080 -0.00021 -0.00046 -0.00051 -0.00075 0.00013 0.00009 0.00035 0.00031 0.00010 0.00014 0.00036 0.00040 2.66261 2.66261 2.69815 2.86048 2.93416 2.09224 2.09798 2.86048 2.93417 2.09224 2.09798 2.73777 2.63709 2.63709 2.92871 2.09547 2.09158 2.09547 2.09157 2.05455 2.05455 2.68218 2.68219 2.66511 2.06856 2.66511 2.06856 2.67255 2.07065 2.67255 2.07065 2.06927 1.89225 2.19547 2.19547 1.92735 1.93945 1.91954 1.92443 1.89544 1.85588 1.92736 1.93946 1.91953 1.92441 1.89546 1.85588 2.14546 2.26183 1.87538 2.14547 2.26182 1.87538 1.94390 1.91235 1.91271 1.90163 1.92197 1.86974 1.94393 1.91234 1.91271 1.90161 1.92198 1.86974 1.89085 2.11336 2.27684 1.89085 2.11335 2.27685 2.09963 2.09962 2.08393 2.09567 2.09145 2.09568 2.09567 2.09145 2.09568 2.10509 2.08284 2.09513 2.10509 2.08284 2.09513 2.08077 2.10121 2.10121 -0.00368 -3.08212 3.13790 0.05947 -0.00382 -3.08221 3.13777 0.05939 0.49299 -2.64858 -2.64860 0.49301 0.32109 -2.85942 2.46240 -0.71811 -1.77055 1.33213 -0.82621 1.27904 -2.95728 -2.97627 -0.87103 1.17583 1.27990 -2.89804 -0.85118 0.32097 -2.85959 2.46226 -0.71831 -1.77071 1.33192 -0.82609 1.27914 -2.95719 -2.97616 -0.87092 1.17593 1.28002 -2.89792 -0.85108 -0.07469 3.09838 3.09833 -0.01178 -3.09790 -0.02740 0.00945 3.07996 -3.09777 -0.02732 0.00954 3.07998 1.12859 -0.98293 -3.02886 -0.98294 -3.09446 1.14280 -3.02888 1.14278 -0.90314 -3.13409 0.03734 0.00748 -3.10428 -3.13415 0.03726 0.00747 -3.10431 -0.01506 -3.13989 3.09662 -0.02820 -0.01507 -3.13989 3.09664 -0.02818 0.00754 -3.13405 3.13225 -0.00934 0.00755 -3.13404 3.13226 -0.00934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000070 0.006128 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.902224e-06 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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 8 9 10 4 6 16 17 5 7 18 19 5 8 9 7 20 21 22 23 24 25 11 12 13 26 14 27 15 28 15 29 30 1.4086 1.4086 1.4284 1.5138 1.5528 1.1074 1.1102 1.5138 1.5528 1.1074 1.1102 1.4487 1.3958 1.3958 1.5493 1.1089 1.1071 1.1089 1.1071 1.0872 1.0872 1.4191 1.4191 1.4103 1.0948 1.4103 1.0948 1.4143 1.0958 1.4143 1.0958 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 9 4 4 4 6 6 16 5 5 5 7 7 18 2 2 5 3 3 4 2 2 2 7 7 20 3 3 3 6 6 22 1 1 4 1 1 5 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 9 10 10 6 16 17 16 17 17 7 18 19 18 19 19 5 8 8 4 9 9 7 20 21 20 21 21 6 22 23 22 23 23 4 24 24 5 25 25 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 108.4531 125.7741 125.7728 110.3883 111.1007 110.0578 110.1754 108.6883 106.3243 110.3895 111.101 110.0568 110.1729 108.6904 106.3241 122.9559 129.5746 107.4467 122.9571 129.5736 107.4463 111.4018 109.5364 109.6062 108.9524 110.0958 107.1485 111.4039 109.5356 109.6059 108.9509 110.0966 107.148 108.324 121.14 130.4282 108.3242 121.1399 130.4287 120.2836 120.2816 119.4348 120.0576 119.8433 120.0775 120.0579 119.843 120.0774 120.6123 119.3127 120.0678 120.6119 119.3129 120.068 119.2173 120.3913 120.3913 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 9 9 10 10 8 8 10 10 8 8 9 9 6 6 16 16 17 17 4 4 4 16 16 16 17 17 17 7 7 18 18 19 19 5 5 5 18 18 18 19 19 19 2 2 8 8 2 2 5 5 3 3 4 4 2 2 2 20 20 20 21 21 21 1 1 12 12 1 1 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 24 4 24 5 25 5 25 11 12 11 12 5 8 5 8 5 8 7 20 21 7 20 21 7 20 21 4 9 4 9 4 9 6 22 23 6 22 23 6 22 23 3 9 3 9 1 24 1 24 1 25 1 25 3 22 23 3 22 23 3 22 23 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 -0.2552 -176.8549 179.7502 3.1505 -0.2449 -176.8534 179.7497 3.1413 28.3847 -151.6091 -151.609 28.3972 18.1704 -163.7916 140.7049 -41.2571 -101.8035 76.2345 -47.2815 73.3302 -169.3789 -170.3567 -49.745 67.5459 73.5138 -165.8746 -48.5836 18.1594 -163.8096 140.6918 -41.2772 -101.8173 76.2137 -47.2713 73.3393 -169.3709 -170.346 -49.7354 67.5544 73.5249 -165.8645 -48.5748 -3.9611 177.6297 177.6241 -0.7852 -177.6385 -1.4623 0.6358 176.8121 -177.6387 -1.4528 0.6296 176.8155 64.715 -56.2383 -173.4694 -56.2389 -177.1921 65.5767 -173.471 65.5758 -51.6554 -179.5736 2.1168 0.4202 -177.8894 -179.5833 2.1082 0.4229 -177.8856 -0.8486 -179.8756 177.457 -1.57 -0.8509 -179.8759 177.4535 -1.5714 0.4248 -179.5731 179.4445 -0.5534 0.4269 -179.5752 179.4444 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,6,7,2,3,11,12,8,9,4,5,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s1s5;s1;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.681742 0.000000 3.681787 3.056507 0.000000 2.220955 1.489230 2.564453 0.000000 2.220986 2.564334 1.489269 1.426064 0.000000 4.641703 1.538337 2.550295 2.499721 2.862628 0.000000 4.641985 2.550148 1.538450 2.862745 2.499837 1.537986 0.000000 1.371873 2.593424 3.686459 1.377672 2.258484 3.831682 4.212456 0.000000 1.371825 3.686211 2.593365 2.258302 1.377569 4.212150 3.831789 2.245697 0.000000 1.394700 4.984498 4.984244 3.570106 3.569957 6.021548 6.021864 2.454908 2.454521 0.000000 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1.419099 2.450924 0.000000 3.757760 7.022699 7.473884 5.749289 6.013557 8.211993 8.439070 4.415375 4.941782 2.451011 1.410259 2.822905 0.000000 3.757750 7.473862 7.022671 6.013531 5.749271 8.439018 8.212042 4.941776 4.415373 2.451017 2.822914 1.410262 2.439955 0.000000 4.269714 7.848483 7.848484 6.465451 6.465458 8.949008 8.949059 5.219811 5.219818 2.841332 2.453670 2.453664 1.414320 1.414317 0.000000 4.184403 1.107399 4.024739 2.173709 3.432456 2.196278 3.516813 2.898879 4.422641 5.395405 5.657247 6.626642 7.034302 7.833179 8.019915 0.000000 4.218310 1.110220 3.659891 2.162652 3.206310 2.179111 2.906171 3.075872 4.273484 5.486134 6.034274 6.494788 7.385564 7.769020 8.167174 1.774840 0.000000 4.184437 4.024641 1.107402 3.432420 2.173716 3.516806 2.196251 4.422644 2.898959 5.395446 6.626713 5.657265 7.833244 7.034331 8.019966 5.023313 4.400236 0.000000 4.218244 3.660059 1.110218 3.206405 2.162639 2.906337 2.179140 4.273494 3.075717 5.486008 6.494755 6.034085 7.768977 7.385402 8.167080 4.400567 4.421770 1.774839 0.000000 4.871429 2.189163 2.763331 2.874418 3.116570 1.108896 2.178523 4.115248 4.390618 6.242509 6.843674 7.241720 8.241342 8.571106 9.022903 2.466631 3.086308 3.814387 2.671559 0.000000 5.717765 2.188710 3.519862 3.467092 3.948291 1.107073 2.191942 4.760997 5.320008 7.118867 7.739733 8.096046 9.147268 9.450200 9.929068 2.580429 2.437417 4.361758 3.850586 1.783029 0.000000 4.871618 2.763262 2.189157 3.116644 2.874511 2.178505 1.108898 4.390791 4.115450 6.242739 7.241934 6.843894 8.571310 8.241557 9.023108 3.814304 2.671315 2.466527 3.086308 3.090010 2.553894 0.000000 5.717779 3.519841 2.188707 3.948298 3.467093 2.191952 1.107072 5.320021 4.761010 7.118878 8.096060 7.739749 9.450213 9.147289 9.929086 4.361786 3.850444 2.580449 2.437396 2.553933 2.481356 1.783024 0.000000 2.179462 3.084108 4.773128 2.257989 3.362445 4.509538 5.111621 1.087183 3.312807 2.815708 2.827915 4.137095 4.140544 5.124426 5.136299 3.032898 3.364926 5.476137 5.295544 4.770163 5.265901 5.181571 6.185801 0.000000 2.179461 4.773118 3.084097 3.362442 2.257994 5.111582 4.509590 3.312804 1.087182 2.815678 4.137096 2.827892 5.124429 4.140541 5.136307 5.476151 5.295506 3.033024 3.364705 5.181413 6.185787 4.770367 5.265915 4.285523 0.000000 2.699468 5.159119 6.173693 4.076061 4.699323 6.400042 6.906360 2.751494 4.029817 2.181437 1.094792 3.443460 2.175995 3.917217 3.443979 4.998063 5.619954 6.783948 6.446727 6.383373 7.270390 7.130506 7.925023 2.301206 4.618062 0.000000 2.699422 6.173627 5.159037 4.699253 4.075990 6.906292 6.400074 4.029791 2.751461 2.181434 3.443458 1.094793 3.917208 2.175997 3.443973 6.783851 6.446681 4.998044 5.619700 7.130299 7.925003 6.383580 7.270402 4.618045 2.301171 4.349470 0.000000 4.635502 7.605546 8.334720 6.445291 6.860520 8.851358 9.223970 5.083078 5.881557 3.439650 2.168581 3.918669 1.095798 3.436029 2.180380 7.472305 7.972389 8.773394 8.593171 8.837032 9.740506 9.381459 10.241931 4.625925 6.131848 2.495563 5.012975 0.000000 4.635483 8.334677 7.605499 6.860476 6.445257 9.223913 8.851400 5.881542 5.083071 3.439655 3.918678 2.168585 3.436031 1.095797 2.180379 8.773314 8.593166 7.472316 7.972192 9.381261 10.241916 8.837237 9.740527 6.131835 4.625923 5.012984 2.495566 4.346648 0.000000 5.364776 8.924636 8.924637 7.554615 7.554622 10.040407 10.040458 6.292873 6.292879 3.936394 3.446051 3.446047 2.183235 2.183233 1.095062 9.066378 9.226114 9.066429 9.226017 10.103532 11.016397 10.103738 11.016416 6.148513 6.148521 4.348429 4.348427 2.517356 2.517357 0.000000 2.0507152 0.2811915 0.2527104 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= 176 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6612 LenP2D= 22263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.22D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -596.125669103436 -596.180362154577 -0.054693051140 -596.354054960536 -0.173692805959 -596.361776185546 -0.007721225010 -596.409962887950 -0.048186702405 -596.410627548489 -0.000664660539 -596.410737331170 -0.000109782681 -596.410759891263 -0.000022560093 -596.410750462188 0.000009429075 -596.410750462788 -0.000000000600 -596.410750731004 -0.000000268216 -596.410750742620 -0.000000011616 -596.410750755277 -0.000000012657 -596.410750755731 -0.000000000454 -596.410750755749 -0.000000000018 -596.410750755766 -0.000000000017 -596.410750756 16 5.942942911156e+02 -3.219709712338e+03 1.111709175276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18521518e-01 1.97637307e-04 1.37017054e-03 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 7 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 -0.015041414 0.000019443 -0.000188918 0.003412154 -0.002288315 -0.000931964 0.003443326 0.002214843 0.000887679 0.009202842 -0.003269151 0.000631440 0.009260198 0.003233557 -0.000648708 0.000234098 0.001438609 -0.000062166 0.000235251 -0.001414922 0.000138026 0.004808075 -0.023450765 -0.002505370 0.004708811 0.023644807 0.002617995 0.008119373 -0.000014603 0.000180226 -0.010262881 -0.018452400 0.004971472 -0.010238982 0.018423734 -0.005036187 -0.003353609 -0.007120569 0.000878382 -0.003431329 0.007114327 -0.000906861 -0.016638531 0.000064266 -0.000000686 0.000117478 -0.007577252 0.001027683 0.003463326 -0.003387146 -0.007632899 0.000114063 0.007594869 -0.001046280 0.003430514 0.003391317 0.007669823 -0.000182354 -0.000340984 0.007177444 0.006176548 -0.003028903 -0.001939788 -0.000170724 0.000359514 -0.007227577 0.006142191 0.003019467 0.001947842 -0.002415112 -0.001865082 -0.001217853 -0.002372252 0.001742502 0.001194710 0.006634275 -0.002001350 0.001391988 0.006616545 0.001991833 -0.001414437 -0.002737667 -0.005431459 0.001801028 -0.002707467 0.005389115 -0.001779008 -0.006566746 0.000000695 0.000022962 0.023644807 0.006467782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.421116265274 -596.421209674664 -0.000093409390 -596.421198948908 0.000010725756 -596.421211824873 -0.000012875965 -596.421204713175 0.000007111698 -596.421204827511 -0.000000114336 -596.421204834875 -0.000000007364 -596.421204876544 -0.000000041668 -596.421204878121 -0.000000001578 -596.421204878212 -0.000000000090 -596.421204878215 -0.000000000003 -596.421204878230 -0.000000000015 -596.421204878 12 5.932676155918e+02 -3.188507113031e+03 1.096725652279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.046686 -9.954187 -9.911568 -9.911567 -9.909952 -9.909935 -9.908635 -9.908626 -9.906910 -9.890372 -9.890368 -9.886564 -9.886483 -9.886330 -9.886116 -0.898930 -0.783945 -0.746745 -0.705991 -0.683724 -0.673920 -0.652688 -0.630511 -0.585025 -0.554417 -0.537552 -0.519776 -0.499865 -0.483142 -0.461776 -0.441303 -0.417846 -0.412300 -0.392051 -0.390217 -0.383831 -0.371399 -0.370778 -0.366611 -0.339848 -0.337201 -0.330314 -0.329057 -0.317924 -0.312122 -0.304044 -0.278594 -0.272718 -0.264191 -0.238358 -0.231242 -0.181396 -0.175784 -0.046480 -0.042530 0.009670 0.044467 0.085688 0.096463 0.100581 0.107605 0.111426 0.116358 0.118369 0.126711 0.131210 0.136755 0.152893 0.158180 0.162080 0.167567 0.179396 0.186048 0.189220 0.192669 0.193025 0.203002 0.214742 0.221777 0.224021 0.233848 0.241440 0.244122 0.260560 0.266725 0.271773 0.284478 0.290440 0.292200 0.299706 0.310523 0.326933 0.327113 0.336665 0.342814 0.346638 0.357169 0.357764 0.373125 0.376631 0.383819 0.387801 0.392990 0.397609 0.400766 0.402789 0.413405 0.427661 0.433250 0.434759 0.454118 0.455619 0.468226 0.469308 0.483193 0.486040 0.505065 0.516121 0.519816 0.535428 0.544549 0.584289 0.600345 0.608638 0.623556 0.635723 0.654595 0.655381 0.662978 0.684136 0.708701 0.739204 0.754932 0.831119 0.861885 0.894397 0.905272 0.919229 0.939232 0.943421 0.957346 0.965601 0.986172 0.987105 1.023773 1.030514 1.041438 1.065914 1.089464 1.106296 1.129623 1.133527 1.145587 1.153636 1.176407 1.192985 1.258532 1.280651 1.282434 1.293040 1.392920 1.427360 1.439083 1.480640 1.521699 22.282697 22.402129 22.540459 22.551250 22.566922 22.577191 22.625645 22.630248 22.674135 22.675736 22.678102 22.732662 22.771919 22.801186 31.518507 22.045229 15.956750 15.956335 15.955382 15.953822 15.955642 15.954288 15.955396 15.956188 15.957477 15.957898 15.959232 15.958014 15.954584 15.953574 1.846588 1.506127 1.464073 1.507516 1.574886 1.520750 1.698507 1.578520 1.517454 1.464367 1.528747 1.434596 1.360905 1.179731 1.380309 1.244108 1.206359 1.262822 1.153050 1.283149 1.205429 0.965176 1.243676 1.285610 1.278846 1.366363 1.019527 1.325060 1.462915 1.196039 1.306500 1.107895 1.390105 1.369709 1.165913 1.134979 1.442974 1.224720 1.436469 1.371248 1.621742 1.438791 1.219357 1.659022 1.263845 1.172889 1.031170 1.160773 1.301483 1.296670 1.132742 1.192598 1.203443 1.500290 1.477908 1.018103 1.209347 1.316237 1.267259 1.013949 1.060218 1.798824 1.342530 1.177665 1.387717 1.359483 1.414642 1.379648 1.477269 1.229438 1.376116 1.505939 1.382839 1.245364 1.328865 1.280350 1.708078 1.604498 1.437541 1.520493 1.557406 1.770035 1.901829 1.666795 1.603858 1.380183 1.586310 2.006819 1.976592 2.016326 2.129295 1.740526 2.041716 1.822113 2.070782 1.894960 1.772387 1.558339 1.915501 1.697198 2.244908 2.699527 2.070042 1.775913 2.515347 1.885097 2.687692 1.966852 2.083370 3.481839 2.286576 2.006938 1.935150 2.247899 2.714641 2.991056 1.767086 2.231070 2.300348 2.547721 2.875447 2.906619 2.791232 2.951490 2.716584 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15919 0.83104 0.82952 0.71086 0.97868 0.99690 1.11513 0.08101 0.10079 0.39929 1.17425 0.81422 0.72171 0.65032 0.85994 0.90201 0.91358 0.10291 0.18558 0.19384 1.17425 0.81422 0.72171 0.65031 0.85994 0.90200 0.91359 0.10291 0.18556 0.19387 1.17432 0.81393 0.74491 0.43990 0.90522 0.88866 0.81378 -0.12803 -0.09871 0.20552 1.17432 0.81393 0.74491 0.43989 0.90522 0.88866 0.81378 -0.12804 -0.09870 0.20551 1.17431 0.81427 0.72326 0.62773 0.88319 0.86104 0.90491 0.15817 0.07376 0.18923 1.17431 0.81427 0.72326 0.62772 0.88317 0.86105 0.90492 0.15815 0.07378 0.18924 1.17428 0.81417 0.74376 0.53392 0.88330 0.86596 0.87106 0.06795 0.18692 0.27240 1.17428 0.81417 0.74376 0.53391 0.88333 0.86594 0.87105 0.06796 0.18691 0.27239 1.17438 0.81414 0.76769 0.30338 0.81452 0.94411 0.81840 -0.09551 -0.16786 0.15496 1.17435 0.81411 0.75046 0.54113 0.92498 0.91029 0.79118 0.05815 0.15998 0.24051 1.17435 0.81411 0.75046 0.54113 0.92498 0.91029 0.79118 0.05815 0.15999 0.24050 1.17442 0.81413 0.75541 0.53096 0.91754 0.92045 0.76460 0.01429 0.09776 0.23246 1.17442 0.81413 0.75541 0.53096 0.91754 0.92044 0.76460 0.01431 0.09774 0.23246 1.17440 0.81419 0.75401 0.53092 0.93747 0.89463 0.77584 0.14787 -0.00717 0.22813 0.51327 0.27286 0.51178 0.27698 0.51327 0.27286 0.51178 0.27697 0.51319 0.28346 0.51518 0.28189 0.51319 0.28346 0.51518 0.28188 0.51573 0.22135 0.51574 0.22134 0.51506 0.24184 0.51506 0.24184 0.51586 0.25760 0.51586 0.25759 0.51559 0.25425 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 N 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 -0.202398 -0.518375 -0.518366 0.240505 0.240502 -0.409869 -0.409875 -0.413699 -0.413684 0.471780 -0.365148 -0.365144 -0.222011 -0.222013 -0.250280 0.213868 0.211248 0.213865 0.211254 0.203351 0.202930 0.203346 0.202934 0.262918 0.262922 0.243097 0.243097 0.226547 0.226548 0.230153 0.00000 -1.60213605e-01 2.65917760e-06 -2.45486898e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4072 0.0000 -0.0001 0.4072 -78.4549 -80.5870 -93.7813 0.0004 0.0005 -1.0222 5.8195 3.6874 -9.5069 0.0004 0.0005 -1.0222 -52.9289 -0.0265 -0.1676 -19.3074 -0.0088 -0.0527 4.7010 -0.0079 -0.0477 10.2908 -4619.3494 -696.9970 -175.5465 -0.1454 -0.0896 -0.1549 -10.8504 -0.0840 3.1528 -897.6827 -904.5382 -156.8332 -25.3807 -0.0388 -0.0451 0 -596.4212049 3.813E-9 1.657E-4 4.3266768,2.7415016,-7.0681784,0.0003145,0.0003379,-0.7599684 C01 [X(C14H15N1)] -0.1602136 0.0000027 -0.0000245 @ -0.000732857 -0.000001337 0.000013910 0.000042934 -0.000075891 0.000279292 0.000043445 0.000076544 -0.000280595 -0.000124270 -0.000341590 0.000130226 -0.000128866 0.000341582 -0.000123555 0.000076586 -0.000288944 -0.000074270 0.000076117 0.000289002 0.000073335 0.000330950 0.000004103 0.000269221 0.000332911 -0.000002135 -0.000286695 0.000731644 -0.000001852 -0.000009670 0.000088321 -0.000039674 -0.000008524 0.000084470 0.000042750 0.000011194 -0.000113307 -0.000138268 0.000063514 -0.000109410 0.000138270 -0.000065315 -0.000013528 -0.000000922 0.000004159 -0.000043527 0.000118912 -0.000111753 0.000007465 0.000134136 0.000013721 -0.000045018 -0.000119494 0.000113431 0.000009616 -0.000135233 -0.000013738 0.000080600 0.000008503 -0.000019584 -0.000157355 0.000026129 0.000060115 0.000080908 -0.000008319 0.000020220 -0.000156741 -0.000026219 -0.000059713 -0.000029288 0.000037961 -0.000156648 -0.000029246 -0.000037700 0.000157991 -0.000118037 0.000057150 -0.000010045 -0.000118519 -0.000057388 0.000010720 -0.000043893 0.000074019 -0.000035456 -0.000043930 -0.000073611 0.000035721 0.000021826 -0.000000483 -0.000001212 182.15649999999994 AuxInfo=1/0/N:15,13,14,6,7,2,3,11,12,8,9,4,5,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s1s5;s1;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000043809 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,6,7,2,3,11,12,8,9,4,5,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s1s5;s1;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28005.inp" -scrdir="/scratch/" chk=000043809-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043809 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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| 0.000732 0.000166 0.010329 0.003612 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.811590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 902.0926714400 180 420 180 53 53 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 30 30 30 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,6,7,2,3,11,12,8,9,4,5,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s1s5;s1;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.758320 0.000000 3.758320 3.096949 0.000000 2.273508 1.513817 2.603137 0.000000 2.273512 2.603120 1.513819 1.448663 0.000000 4.709847 1.552794 2.562700 2.518065 2.883712 0.000000 4.709894 2.562667 1.552797 2.883733 2.518086 1.549305 0.000000 1.408616 2.632933 3.742516 1.395829 2.293355 3.866645 4.252184 0.000000 1.408617 3.742506 2.632923 2.293351 1.395830 4.252140 3.866695 2.285718 0.000000 1.428381 5.093947 5.093933 3.655895 3.655891 6.123281 6.123334 2.525255 2.525241 0.000000 2.469511 5.624663 6.178889 4.353526 4.697142 6.804644 7.078206 3.024806 3.752033 1.419101 0.000000 2.469487 6.178861 5.624618 4.697107 4.353492 7.078147 6.804690 3.752023 3.024789 1.419099 2.450924 0.000000 3.757759 7.022699 7.473883 5.749289 6.013556 8.211992 8.439070 4.415375 4.941782 2.451012 1.410259 2.822905 0.000000 3.757749 7.473862 7.022671 6.013531 5.749271 8.439018 8.212042 4.941776 4.415373 2.451018 2.822913 1.410262 2.439955 0.000000 4.269714 7.848483 7.848484 6.465451 6.465458 8.949008 8.949059 5.219812 5.219818 2.841333 2.453670 2.453665 1.414321 1.414317 0.000000 4.184404 1.107400 4.024739 2.173709 3.432456 2.196279 3.516813 2.898879 4.422641 5.395406 5.657248 6.626642 7.034302 7.833180 8.019916 0.000000 4.218310 1.110219 3.659891 2.162652 3.206309 2.179111 2.906171 3.075872 4.273483 5.486134 6.034274 6.494788 7.385563 7.769020 8.167175 1.774840 0.000000 4.184438 4.024641 1.107403 3.432421 2.173717 3.516806 2.196251 4.422644 2.898959 5.395445 6.626713 5.657265 7.833244 7.034331 8.019966 5.023313 4.400236 0.000000 4.218244 3.660059 1.110218 3.206405 2.162640 2.906336 2.179140 4.273494 3.075717 5.486008 6.494755 6.034085 7.768976 7.385402 8.167081 4.400567 4.421770 1.774838 0.000000 4.871429 2.189164 2.763331 2.874418 3.116570 1.108897 2.178523 4.115247 4.390618 6.242508 6.843674 7.241719 8.241341 8.571106 9.022903 2.466632 3.086308 3.814387 2.671559 0.000000 5.717765 2.188710 3.519862 3.467092 3.948291 1.107073 2.191942 4.760997 5.320007 7.118866 7.739733 8.096045 9.147267 9.450200 9.929068 2.580428 2.437416 4.361758 3.850586 1.783029 0.000000 4.871618 2.763261 2.189157 3.116644 2.874511 2.178505 1.108898 4.390791 4.115450 6.242739 7.241934 6.843895 8.571310 8.241558 9.023109 3.814304 2.671315 2.466528 3.086308 3.090011 2.553894 0.000000 5.717780 3.519841 2.188708 3.948299 3.467094 2.191951 1.107072 5.320021 4.761010 7.118878 8.096060 7.739749 9.450212 9.147289 9.929087 4.361785 3.850443 2.580449 2.437396 2.553933 2.481356 1.783024 0.000000 2.179462 3.084108 4.773127 2.257989 3.362444 4.509538 5.111620 1.087182 3.312806 2.815708 2.827915 4.137095 4.140544 5.124426 5.136299 3.032899 3.364926 5.476137 5.295544 4.770162 5.265900 5.181571 6.185801 0.000000 2.179462 4.773118 3.084097 3.362443 2.257994 5.111582 4.509590 3.312805 1.087183 2.815677 4.137096 2.827892 5.124429 4.140541 5.136308 5.476152 5.295507 3.033025 3.364705 5.181413 6.185788 4.770368 5.265916 4.285523 0.000000 2.699467 5.159119 6.173692 4.076061 4.699322 6.400041 6.906359 2.751494 4.029817 2.181437 1.094792 3.443459 2.175995 3.917217 3.443979 4.998063 5.619954 6.783947 6.446727 6.383372 7.270389 7.130506 7.925023 2.301206 4.618062 0.000000 2.699422 6.173627 5.159037 4.699253 4.075989 6.906292 6.400074 4.029791 2.751461 2.181434 3.443458 1.094792 3.917207 2.175997 3.443973 6.783851 6.446681 4.998044 5.619700 7.130299 7.925003 6.383581 7.270403 4.618045 2.301171 4.349470 0.000000 4.635501 7.605546 8.334720 6.445291 6.860519 8.851357 9.223969 5.083077 5.881557 3.439651 2.168581 3.918669 1.095797 3.436029 2.180380 7.472305 7.972389 8.773394 8.593170 8.837032 9.740505 9.381459 10.241931 4.625924 6.131848 2.495563 5.012974 0.000000 4.635483 8.334677 7.605499 6.860477 6.445257 9.223913 8.851400 5.881543 5.083072 3.439656 3.918678 2.168585 3.436031 1.095798 2.180380 8.773315 8.593166 7.472317 7.972192 9.381261 10.241916 8.837238 9.740527 6.131836 4.625923 5.012984 2.495566 4.346648 0.000000 5.364775 8.924636 8.924636 7.554615 7.554621 10.040406 10.040457 6.292872 6.292878 3.936394 3.446050 3.446047 2.183235 2.183232 1.095061 9.066378 9.226114 9.066428 9.226017 10.103531 11.016396 10.103737 11.016415 6.148513 6.148520 4.348429 4.348426 2.517356 2.517357 0.000000 C14H15N 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,6,7,2,3,11,12,8,9,4,5,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s1s5;s1;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0507156 0.2811915 0.2527104 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= 7260 NPrTT= 36945 LenC2= 6612 LenP2D= 22263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.22D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -596.156487614915 -596.190890163849 -0.034402548934 -596.360283755150 -0.169393591301 -596.365952533386 -0.005668778237 -596.420318107268 -0.054365573882 -596.421062139544 -0.000744032276 -596.421174212288 -0.000112072744 -596.421204792310 -0.000030580022 -596.421203874319 0.000000917991 -596.421203663640 0.000000210680 -596.421204139336 -0.000000475696 -596.421204146379 -0.000000007043 -596.421204158586 -0.000000012208 -596.421204159432 -0.000000000846 -596.421204159472 -0.000000000040 -596.421204159480 -0.000000000008 -596.421204159 16 5.932676234869e+02 -3.188507172244e+03 1.096725673158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663864. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.24D-15 1.08D-09 XBig12= 4.80D+02 1.68D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.24D-15 1.08D-09 XBig12= 8.33D+01 2.08D+00. 90 vectors produced by pass 2 Test12= 7.24D-15 1.08D-09 XBig12= 3.35D-01 7.70D-02. 90 vectors produced by pass 3 Test12= 7.24D-15 1.08D-09 XBig12= 1.01D-04 1.09D-03. 57 vectors produced by pass 4 Test12= 7.24D-15 1.08D-09 XBig12= 3.28D-08 2.43D-05. 4 vectors produced by pass 5 Test12= 7.24D-15 1.08D-09 XBig12= 3.66D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.08D-09 XBig12= 1.26D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.471 -0.001 147.187 0.000 3.558 83.377 406.049 -0.003 297.111 -0.002 12.133 138.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1525.300S 2017-05-11T17:54:41.000+02:00 -14.04669 -9.95419 -9.91157 -9.91157 -9.90995 -9.90993 -9.90864 -9.90863 -9.90691 -9.89037 -9.89037 -9.88656 -9.88648 -9.88633 -9.88612 -0.89893 -0.78394 -0.74675 -0.70599 -0.68372 -0.67392 -0.65269 -0.63051 -0.58502 -0.55442 -0.53755 -0.51978 -0.49987 -0.48314 -0.46178 -0.44130 -0.41785 -0.41230 -0.39205 -0.39022 -0.38383 -0.37140 -0.37078 -0.36661 -0.33985 -0.33720 -0.33031 -0.32906 -0.31792 -0.31212 -0.30404 -0.27859 -0.27272 -0.26419 -0.23836 -0.23124 -0.18140 -0.17578 -0.04648 -0.04253 0.00967 0.04447 0.08569 0.09646 0.10058 0.10761 0.11143 0.11636 0.11837 0.12671 0.13121 0.13676 0.15289 0.15818 0.16208 0.16757 0.17940 0.18605 0.18922 0.19267 0.19303 0.20300 0.21474 0.22178 0.22402 0.23385 0.24144 0.24412 0.26056 0.26673 0.27177 0.28448 0.29044 0.29220 0.29971 0.31052 0.32693 0.32711 0.33667 0.34281 0.34664 0.35717 0.35776 0.37312 0.37664 0.38382 0.38780 0.39299 0.39761 0.40077 0.40279 0.41341 0.42766 0.43325 0.43476 0.45412 0.45562 0.46823 0.46931 0.48319 0.48604 0.50507 0.51612 0.51982 0.53543 0.54455 0.58429 0.60035 0.60864 0.62356 0.63572 0.65460 0.65538 0.66298 0.68414 0.70870 0.73921 0.75493 0.83112 0.86189 0.89440 0.90527 0.91923 0.93923 0.94342 0.95735 0.96560 0.98617 0.98710 1.02377 1.03051 1.04144 1.06591 1.08946 1.10630 1.12962 1.13353 1.14559 1.15364 1.17641 1.19299 1.25853 1.28065 1.28243 1.29304 1.39292 1.42736 1.43908 1.48064 1.52170 22.28270 22.40213 22.54046 22.55125 22.56692 22.57719 22.62564 22.63025 22.67414 22.67574 22.67810 22.73266 22.77192 22.80119 31.51851 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 N 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 -0.202399 -0.518376 -0.518367 0.240502 0.240501 -0.409867 -0.409872 -0.413696 -0.413681 0.471783 -0.365150 -0.365147 -0.222011 -0.222014 -0.250279 0.213868 0.211248 0.213865 0.211255 0.203349 0.202930 0.203345 0.202934 0.262917 0.262921 0.243097 0.243097 0.226547 0.226548 0.230153 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 N C C C C C C C C C C C C C C -0.202399 -0.093259 -0.093248 0.240502 0.240501 -0.003588 -0.003594 -0.150779 -0.150760 0.471783 -0.122053 -0.122049 0.004536 0.004534 -0.020126 0.00000 1.60210534e-01 1.47132703e-05 1.89370284e-05 2.47471229e+02 -7.48693349e-04 1.47186852e+02 -4.31038533e-04 3.55766285e+00 8.33770088e+01 -6.9031 -0.0008 -0.0008 -0.0005 5.8746 23.6179 54.5304 54.7535 100.7570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2828 54.7392 100.7546 122.7612 201.6674 231.9694 277.1684 298.9544 319.3451 346.3320 407.9193 447.5184 460.8528 485.9836 535.5160 607.8141 621.7189 631.1214 651.3670 652.2300 696.0435 710.2101 736.7651 763.5426 773.2114 822.4916 835.6062 852.7144 904.0863 909.0858 934.6109 935.1980 965.5556 967.1614 986.8318 987.6420 1024.1932 1049.3751 1078.6829 1084.1940 1087.1857 1130.8081 1145.4455 1164.1884 1172.6543 1189.8695 1199.3947 1218.6949 1241.0298 1258.9247 1271.7106 1318.9716 1319.2679 1333.5505 1341.9592 1344.0475 1385.2950 1394.6031 1402.2577 1449.0833 1461.6978 1463.4614 1468.9074 1475.4071 1496.3487 1530.6991 1578.0614 1596.3478 1616.5627 2956.8360 2957.1460 2975.8956 2976.4099 3014.9931 3017.3190 3036.5425 3045.1251 3128.3478 3136.1172 3151.9854 3158.7642 3170.5192 3226.2475 3231.6522 3.3765 4.2111 4.1628 2.8523 2.8321 3.7111 4.6776 3.2216 1.7551 4.0033 2.8987 3.0244 4.2651 2.7623 3.2222 4.7417 4.1705 3.1012 2.4301 3.4336 1.9801 1.6213 3.7262 1.6266 1.4245 1.5880 1.2609 2.2497 1.4415 1.4613 6.3757 2.5293 2.1618 1.3950 5.6006 1.3058 2.4627 2.0542 1.8061 1.5754 1.9541 1.1446 1.3580 2.8293 1.0739 1.1313 1.5090 1.7232 1.2919 1.2518 2.7558 1.4492 1.4773 1.5565 1.3855 1.4770 9.0703 4.6247 3.4952 2.4553 1.1251 1.0873 1.0828 1.0992 2.8398 4.6927 7.3953 6.6596 6.1683 1.0640 1.0642 1.0604 1.0652 1.0946 1.0953 1.0992 1.1044 1.0847 1.0884 1.0922 1.0960 1.1013 1.0954 1.0998 0.0059 0.0074 0.0249 0.0253 0.0679 0.1177 0.2117 0.1696 0.1055 0.2829 0.2842 0.3569 0.5337 0.3844 0.5444 1.0321 0.9498 0.7278 0.6075 0.8606 0.5652 0.4818 1.1917 0.5587 0.5018 0.6329 0.5187 0.9638 0.6942 0.7115 3.2813 1.3033 1.1875 0.7688 3.2134 0.7505 1.5220 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