Gaussian 09 GINC-KIMIK2031 CBGUSER 000282565 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,9,10,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s3s4;s4s5;s4;s4;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2861.inp" -scrdir="/scratch/" chk=000282565.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 3 5 5 6 7 8 6 19 20 21 9 11 10 12 10 13 14 15 22 16 23 17 24 18 25 17 26 18 27 28 29 1.2164 1.2197 1.489 1.546 1.5128 1.5018 1.5049 1.5166 1.1053 1.0901 1.0957 1.4318 1.3832 1.4299 1.3834 1.4718 1.3851 1.3856 1.4092 1.0932 1.4092 1.0872 1.4083 1.0873 1.4081 1.0876 1.3928 1.0899 1.3934 1.0894 1.0897 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 6 6 7 3 3 3 4 6 4 4 5 5 20 4 4 9 4 4 10 7 7 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 5 5 7 8 7 8 8 4 6 19 19 19 20 21 20 21 21 9 11 11 10 12 12 10 13 13 9 14 14 15 22 22 16 23 23 17 24 24 18 25 25 17 26 26 18 27 27 15 28 28 16 29 29 125.1867 116.2349 118.5644 124.3766 118.341 123.3712 122.3908 104.4477 121.4754 120.0377 110.4695 117.1279 120.2377 120.3549 118.826 119.221 118.7316 110.6621 109.2808 130.3012 120.4037 109.4005 129.8886 120.7109 108.531 120.7958 130.6684 108.3304 120.6167 131.051 118.5405 121.4937 119.9644 118.3872 121.5719 120.0408 118.3898 121.1701 120.44 118.3971 121.1405 120.4624 121.0115 118.9949 119.9936 120.9439 119.1522 119.9039 120.8506 119.2174 119.932 120.9437 119.1858 119.8705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 3 3 19 19 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 7 7 13 13 7 7 10 10 8 8 9 9 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 6 19 4 6 19 3 19 3 19 20 21 20 21 9 11 9 11 9 11 10 12 10 12 10 12 20 21 20 21 10 13 10 13 15 22 15 22 9 14 9 14 16 23 16 23 8 14 8 14 17 24 17 24 18 25 18 25 17 26 17 26 18 27 18 27 15 28 15 28 16 29 16 29 13 28 13 28 14 29 14 29 -119.5503 170.3032 23.5035 61.7391 -8.4074 -155.2071 3.1538 -137.5954 138.5885 -2.1607 137.7022 -4.395 -2.8 -144.8971 139.4935 -41.9105 -147.1948 31.4012 -0.88 177.7161 -142.2794 37.6669 147.7224 -32.3312 0.9884 -179.0652 -138.3032 1.8461 5.271 145.4202 0.466 179.7511 -178.2926 0.9926 -179.4756 0.9571 -1.0121 179.4205 -0.7402 179.704 179.3077 -0.2481 -179.7353 0.317 0.2059 -179.7418 0.1712 179.6643 -179.0192 0.4739 -0.3151 179.7655 178.7913 -1.1282 0.0891 -179.8973 -179.3518 0.6619 0.3998 -179.5042 179.9739 0.0699 -0.0142 179.94 179.9343 -0.1115 -0.3027 179.8095 179.6174 -0.2704 0.1027 -179.9219 -179.9109 0.0645 0.2678 -179.8452 -179.8292 0.0579 -0.1431 179.8817 179.903 -0.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7852 LenP2D= 26693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.65D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00624 0.01392 0.01544 0.01581 0.01713 0.01787 0.01884 0.02013 0.02037 0.02041 0.02081 0.02085 0.02088 0.02096 0.02137 0.02140 0.02174 0.02185 0.02192 0.02207 0.02518 0.03225 0.03702 0.04877 0.06654 0.08404 0.09686 0.13814 0.15616 0.15956 0.15999 0.16000 0.16000 0.16001 0.16004 0.16046 0.16082 0.18634 0.19521 0.21979 0.21999 0.22543 0.22692 0.23060 0.24438 0.24527 0.24768 0.25065 0.25924 0.27058 0.29573 0.30712 0.32137 0.33398 0.33946 0.34194 0.34719 0.34826 0.34843 0.34865 0.34867 0.34956 0.35105 0.35137 0.35484 0.35527 0.37101 0.38998 0.41493 0.41753 0.43382 0.43692 0.45338 0.45826 0.46886 0.47010 0.48063 0.49596 0.68036 0.96304 RFO step: Lambda=-1.10400953D-07. 1 2 0.00091396 0.00000050 0.00000066 0.00000053 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 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 2.43850 2.44259 2.79062 2.99959 2.89758 2.85102 2.84772 2.86043 2.06155 2.06668 2.06672 2.70625 2.66070 2.69707 2.65613 2.78782 2.66314 2.66466 2.67917 2.06513 2.67866 2.07310 2.67379 2.07023 2.67477 2.06991 2.67592 2.06989 2.67811 2.06985 2.07034 2.07021 2.17137 2.03295 2.07885 2.18944 2.01476 2.18756 2.13038 1.83175 2.11957 2.09926 1.92219 2.01830 2.12687 2.06307 2.02888 2.05511 2.01914 2.02101 1.89381 2.28710 2.10176 1.90453 2.26726 2.11138 1.90193 2.10500 2.27580 1.89219 2.09838 2.29251 2.07142 2.11453 2.09719 2.07151 2.12110 2.09057 2.07438 2.10894 2.09984 2.07432 2.11065 2.09821 2.11043 2.08444 2.08831 2.10316 2.09150 2.08853 2.10315 2.09155 2.08845 2.10760 2.09023 2.08536 -2.12154 2.93537 0.31930 1.01447 -0.21181 -2.82788 0.07364 -2.33169 2.40494 -0.00040 2.41130 -0.11220 -0.11622 -2.63971 2.36736 -0.80983 -2.64201 0.46398 -0.03030 3.07569 -2.45334 0.68396 2.66455 -0.48134 0.03105 -3.11483 -2.44211 0.05382 0.11165 2.60758 0.01898 3.13115 -3.09147 0.02070 -3.12443 0.02647 -0.02199 3.12890 -0.02046 3.13515 3.12497 -0.00260 -3.13619 0.00921 0.00068 -3.13710 0.00087 3.12632 -3.10747 0.01798 -0.00466 -3.13843 3.10040 -0.03337 0.00116 3.14070 -3.12272 0.01683 0.00794 -3.13450 3.14032 -0.00212 0.00265 -3.13949 3.14050 -0.00164 -0.00945 3.14100 3.12437 -0.00837 0.00217 -3.14103 -3.13740 0.00259 0.00792 3.14067 -3.13283 -0.00007 -0.00413 3.13907 3.13801 -0.00198 0.00009 0.00009 0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00005 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00001 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 0.00000 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 0.00019 0.00018 0.00031 0.00033 -0.00015 -0.00002 0.00006 -0.00015 0.00004 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00005 0.00005 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00029 -0.00011 -0.00018 -0.00016 -0.00026 0.00027 0.00015 -0.00004 0.00007 -0.00007 0.00002 0.00002 0.00002 0.00009 0.00011 -0.00001 0.00010 -0.00025 0.00004 -0.00007 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00006 -0.00006 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-0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00013 0.00006 0.00007 -0.00042 -0.00005 0.00006 0.00034 0.00001 -0.00019 -0.00005 -0.00022 0.00015 0.00042 0.00019 0.00008 0.00006 0.00016 -0.00033 0.00003 -0.00009 0.00005 0.00000 -0.00002 0.00002 -0.00004 -0.00004 0.00008 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00100 0.00107 0.00070 0.00088 0.00095 0.00058 0.00017 0.00063 -0.00044 0.00002 0.00058 0.00078 -0.00030 -0.00010 -0.00036 -0.00061 -0.00066 -0.00091 0.00020 -0.00005 0.00057 0.00056 0.00061 0.00059 -0.00011 -0.00012 0.00002 -0.00027 0.00023 -0.00006 -0.00022 -0.00016 0.00001 0.00007 0.00027 0.00003 0.00000 -0.00024 -0.00002 0.00008 -0.00001 0.00009 -0.00010 0.00007 -0.00011 0.00006 0.00015 0.00004 0.00008 -0.00003 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0.00107 0.00127 0.00093 0.00093 0.00113 0.00078 0.00068 0.00098 -0.00057 -0.00028 0.00090 0.00128 -0.00079 -0.00041 -0.00135 -0.00156 -0.00172 -0.00193 -0.00012 -0.00034 0.00144 0.00139 0.00168 0.00163 0.00021 0.00016 0.00028 -0.00035 0.00044 -0.00019 -0.00001 0.00000 0.00019 0.00019 0.00015 -0.00015 -0.00009 -0.00038 -0.00022 -0.00008 -0.00018 -0.00003 0.00002 0.00025 -0.00004 0.00019 0.00014 -0.00002 0.00014 -0.00003 -0.00012 -0.00015 -0.00011 -0.00015 0.00005 0.00000 0.00023 0.00018 -0.00010 -0.00011 0.00020 0.00019 0.00008 0.00016 -0.00014 -0.00007 -0.00007 -0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00005 0.00002 0.00017 0.00014 0.00018 0.00015 -0.00006 -0.00004 -0.00014 -0.00011 2.43865 2.44274 2.79096 2.99994 2.89740 2.85095 2.84772 2.86006 2.06158 2.06672 2.06676 2.70620 2.66067 2.69707 2.65610 2.78782 2.66315 2.66467 2.67917 2.06513 2.67867 2.07309 2.67378 2.07023 2.67476 2.06990 2.67592 2.06988 2.67811 2.06985 2.07033 2.07020 2.17152 2.03290 2.07875 2.18887 2.01446 2.18789 2.13088 1.83172 2.11945 2.09914 1.92199 2.01847 2.12730 2.06334 2.02908 2.05516 2.01941 2.02042 1.89387 2.28694 2.10185 1.90452 2.26723 2.11142 1.90188 2.10493 2.27592 1.89221 2.09834 2.29252 2.07140 2.11457 2.09718 2.07150 2.12112 2.09056 2.07439 2.10901 2.09976 2.07433 2.11069 2.09816 2.11038 2.08444 2.08836 2.10315 2.09146 2.08858 2.10319 2.09148 2.08848 2.10762 2.09018 2.08539 -2.12047 2.93664 0.32022 1.01540 -0.21068 -2.82710 0.07433 -2.33071 2.40437 -0.00067 2.41220 -0.11092 -0.11701 -2.64013 2.36601 -0.81140 -2.64373 0.46205 -0.03043 3.07535 -2.45190 0.68535 2.66623 -0.47970 0.03126 -3.11467 -2.44184 0.05346 0.11209 2.60739 0.01898 3.13116 -3.09128 0.02090 -3.12428 0.02632 -0.02208 3.12852 -0.02068 3.13508 3.12479 -0.00263 -3.13617 0.00946 0.00064 -3.13691 0.00101 3.12630 -3.10733 0.01795 -0.00477 -3.13858 3.10029 -0.03352 0.00121 3.14070 -3.12248 0.01701 0.00785 -3.13461 3.14052 -0.00193 0.00273 -3.13933 3.14036 -0.00171 -0.00951 3.14097 3.12434 -0.00836 0.00216 -3.14106 -3.13735 0.00261 0.00809 3.14081 -3.13264 0.00007 -0.00419 3.13903 3.13788 -0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000017 0.005479 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.167975e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 3 5 5 6 7 8 6 19 20 21 9 11 10 12 10 13 14 15 22 16 23 17 24 18 25 17 26 18 27 28 29 1.2904 1.2926 1.4767 1.5873 1.5333 1.5087 1.5069 1.5137 1.0909 1.0936 1.0937 1.4321 1.408 1.4272 1.4056 1.4753 1.4093 1.4101 1.4178 1.0928 1.4175 1.097 1.4149 1.0955 1.4154 1.0953 1.416 1.0953 1.4172 1.0953 1.0956 1.0955 -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 = -0.0001|-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 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 1 1 2 5 5 6 6 7 3 3 3 4 6 4 4 5 5 20 4 4 9 4 4 10 7 7 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 5 5 7 8 7 8 8 4 6 19 19 19 20 21 20 21 21 9 11 11 10 12 12 10 13 13 9 14 14 15 22 22 16 23 23 17 24 24 18 25 25 17 26 26 18 27 27 15 28 28 16 29 29 124.4101 116.4795 119.1096 125.4459 115.4374 125.3378 122.0618 104.9513 121.4427 120.2789 110.1333 115.64 121.8605 118.205 116.2465 117.7493 115.6884 115.7952 108.5071 131.041 120.4217 109.1218 129.9045 120.9733 108.9724 120.6075 130.3936 108.4146 120.2284 131.3509 118.6837 121.1539 120.1603 118.689 121.53 119.7806 118.8534 120.8334 120.3118 118.8499 120.9314 120.2186 120.9189 119.4299 119.6512 120.5022 119.834 119.6638 120.5015 119.8372 119.6593 120.7567 119.7611 119.4821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 2 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 3 3 19 19 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 7 7 13 13 7 7 10 10 8 8 9 9 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 6 19 4 6 19 3 19 3 19 20 21 20 21 9 11 9 11 9 11 10 12 10 12 10 12 20 21 20 21 10 13 10 13 15 22 15 22 9 14 9 14 16 23 16 23 8 14 8 14 17 24 17 24 18 25 18 25 17 26 17 26 18 27 18 27 15 28 15 28 16 29 16 29 13 28 13 28 14 29 14 -121.5551 168.1843 18.2943 58.1247 -12.1358 -162.0259 4.2195 -133.5959 137.7927 -0.0227 138.1571 -6.4288 -6.6587 -151.2445 135.6399 -46.4001 -151.376 26.5839 -1.7361 176.2238 -140.5663 39.188 152.6672 -27.5785 1.7791 -178.4666 -139.9228 3.0834 6.3968 149.4031 1.0878 179.4019 -177.128 1.1862 -179.0166 1.5165 -1.2601 179.273 -1.1723 179.631 179.0476 -0.1492 -179.6905 0.528 0.0387 -179.7428 0.0497 179.1251 -178.0451 1.0303 -0.2668 -179.8187 177.6398 -1.9122 0.0662 179.9489 -178.9185 0.9642 0.455 -179.5936 179.9273 -0.1212 0.1519 -179.8793 179.9374 -0.0939 -0.5413 179.966 179.013 -0.4796 0.124 -179.968 -179.7595 0.1485 0.4536 179.9472 -179.4977 -0.0041 -0.2364 179.8554 179.7948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,9,10,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s3s4;s4s5;s4;s4;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162684 0.000000 1.216393 1.219716 0.000000 3.518365 3.136774 2.647813 0.000000 2.301733 2.332713 1.488987 1.545968 0.000000 3.674144 2.846963 2.603446 1.512843 1.516601 0.000000 4.014559 3.304018 3.172280 1.501812 2.695796 2.653981 0.000000 4.498128 4.575125 3.888261 1.504941 2.619888 2.644390 2.376568 0.000000 5.046090 4.678072 4.395408 2.392829 3.766330 3.764449 1.431824 2.352556 0.000000 5.291971 5.299829 4.738032 2.395617 3.733399 3.761662 2.357091 1.429880 1.471813 0.000000 4.186486 2.955020 3.302315 2.618405 3.380302 3.295154 1.383230 3.740708 2.442970 3.668377 0.000000 5.110037 5.478335 4.643275 2.617037 3.234730 3.274636 3.739513 1.383392 3.666877 2.445153 5.080880 0.000000 5.997020 5.519620 5.405078 3.708250 5.012497 5.003545 2.449322 3.711218 1.385058 2.596455 2.841059 4.974572 0.000000 6.446120 6.652419 6.011311 3.710450 4.952926 4.997198 3.717436 2.445882 2.600872 1.385561 4.977711 2.842049 3.284384 0.000000 5.296729 4.162286 4.562988 3.853344 4.732003 4.663775 2.400375 4.709923 2.781236 4.232445 1.409202 6.091853 2.436221 5.353028 0.000000 6.303499 6.803186 5.942946 3.852905 4.591527 4.644554 4.711467 2.398621 4.233742 2.783648 6.093184 1.409222 5.351970 2.437640 6.914728 0.000000 6.089892 5.289644 5.458559 4.270499 5.395575 5.358558 2.787769 4.699525 2.399325 3.824938 2.438905 6.049667 1.408347 4.669660 1.392818 6.608119 0.000000 6.876955 7.297863 6.515887 4.270272 5.289124 5.343934 4.702648 2.783481 3.827183 2.399666 6.051008 2.438588 4.668821 1.408137 6.607877 1.393370 6.034211 0.000000 2.452408 3.206163 2.142423 2.273797 1.105338 2.282594 3.564123 2.785663 4.393649 4.030279 4.401119 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13261 0.85891 0.98367 0.91209 1.34422 1.06539 0.93707 0.41721 0.34200 0.18072 1.13259 0.85895 0.97960 0.91743 1.11874 1.03092 1.20562 0.29782 0.31647 0.34318 1.15952 0.83061 0.90832 0.52493 1.01549 0.98404 0.97966 0.16519 0.22808 0.05773 1.17422 0.81381 0.73167 0.53608 0.87868 0.87293 0.88762 0.12372 0.02225 0.07831 1.17427 0.81410 0.74650 0.51518 0.80212 0.92521 0.89818 0.05479 0.17581 0.09626 1.17418 0.81426 0.73399 0.59171 0.94508 0.91451 0.84083 0.23775 0.18715 0.08609 1.17431 0.81369 0.75153 0.45605 0.93836 0.87920 0.79999 -0.15136 -0.15707 0.18314 1.17433 0.81369 0.75410 0.43603 0.88654 0.93542 0.79261 -0.12299 -0.19001 0.18781 1.17432 0.81368 0.75498 0.42030 0.89876 0.93853 0.78819 -0.06442 -0.10059 0.20236 1.17432 0.81368 0.75587 0.42094 0.93359 0.90567 0.78531 -0.08834 -0.06717 0.20152 1.17432 0.81393 0.75035 0.57812 0.94575 0.92977 0.76693 0.15500 0.09782 0.23546 1.17431 0.81398 0.74830 0.56526 0.92231 0.94311 0.78190 0.10527 0.17524 0.24326 1.17432 0.81400 0.74981 0.54702 0.93377 0.93037 0.77747 0.19263 0.05632 0.23918 1.17432 0.81400 0.75026 0.54743 0.92318 0.94240 0.77507 0.03867 0.20573 0.23409 1.17438 0.81409 0.75497 0.52343 0.93300 0.92120 0.76658 0.11652 0.03247 0.23252 1.17438 0.81411 0.75528 0.51477 0.91791 0.93407 0.76915 0.05554 0.08631 0.22798 1.17439 0.81410 0.75584 0.51538 0.91058 0.94355 0.76444 -0.03129 0.16082 0.22681 1.17439 0.81411 0.75585 0.51419 0.93822 0.91439 0.76596 0.15864 -0.02937 0.23433 0.50417 0.20447 0.51191 0.22180 0.50457 0.20937 0.51144 0.19372 0.52044 0.22948 0.51982 0.22856 0.51937 0.22693 0.51807 0.24795 0.51843 0.24921 0.51864 0.24856 0.51832 0.24745 -3.3858 0.0685 -2.0453 3.9562 -105.5622 -88.7836 -110.1208 -5.1732 -8.5276 -6.4063 -4.0734 12.7053 -8.6319 -5.1732 -8.5276 -6.4063 -72.6261 -12.6647 -13.0441 -8.8470 -24.0751 -8.3114 0.9397 -0.2130 -5.9383 -5.2997 -2874.6117 -1897.2710 -393.1446 -76.8307 -91.8820 -17.6896 -82.4018 -16.4129 -80.2349 -781.2540 -607.8569 -457.0933 -41.9006 -26.9700 1.4900 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,9,10,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s3s4;s4s5;s4;s4;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284948 0.000000 1.290401 1.292564 0.000000 3.619419 3.178020 2.673165 0.000000 2.354819 2.389271 1.476731 1.587314 0.000000 3.731541 2.885711 2.593462 1.533332 1.513672 0.000000 4.151210 3.345490 3.234033 1.508696 2.751972 2.702464 0.000000 4.535806 4.603366 3.874114 1.506950 2.616355 2.659916 2.391692 0.000000 5.124935 4.701059 4.417540 2.387188 3.787327 3.809753 1.432086 2.354483 0.000000 5.323776 5.318531 4.726495 2.391018 3.730251 3.794158 2.366636 1.427230 1.475253 0.000000 4.407379 3.034232 3.441406 2.654824 3.486157 3.367381 1.407981 3.781075 2.464809 3.700367 0.000000 5.117194 5.515479 4.616562 2.638955 3.220582 3.279075 3.775908 1.405562 3.692076 2.465235 5.142201 0.000000 6.110234 5.563804 5.464742 3.727942 5.064457 5.078457 2.468215 3.735357 1.409276 2.618589 2.862682 5.020022 0.000000 6.465489 6.688459 6.005392 3.728518 4.957172 5.046727 3.751291 2.460020 2.629329 1.410079 5.032203 2.860521 3.320196 0.000000 5.516120 4.243361 4.704030 3.892652 4.836147 4.749184 2.430774 4.753170 2.813765 4.269703 1.417756 6.156783 2.457840 5.410005 0.000000 6.294358 6.844330 5.916513 3.882883 4.580524 4.666007 4.759170 2.428532 4.273981 2.820612 6.164836 1.417487 5.408795 2.462421 6.990385 0.000000 6.267344 5.363803 5.571851 4.308455 5.484413 5.452720 2.821234 4.737884 2.431564 3.856344 2.465418 6.109109 1.414907 4.713723 1.416035 6.675970 0.000000 6.878621 7.341573 6.502192 4.300554 5.290740 5.389321 4.747073 2.811591 3.862590 2.432659 6.117276 2.461096 4.712748 1.415425 6.674876 1.417196 6.087574 0.000000 2.455586 3.268104 2.116574 2.282169 1.090925 2.285740 3.571447 2.732825 4.348261 3.957969 4.468917 2.887911 5.674863 4.977492 5.761838 4.171185 6.265995 5.051526 0.000000 4.493973 3.871528 3.480061 2.265450 2.242495 1.093640 3.571257 2.870220 4.466285 4.145504 4.361712 3.041397 5.785252 5.216362 5.700389 4.383777 6.298932 5.301312 2.601198 0.000000 4.015149 2.522177 2.748309 2.242858 2.218670 1.093662 2.903005 3.567171 4.194928 4.502301 3.096096 4.328895 5.288907 5.825615 4.461997 5.688695 5.388371 6.314255 3.158162 1.852863 0.000000 4.122873 2.295713 3.059379 2.970995 3.378692 3.197836 2.183732 4.340838 3.462823 4.549073 1.092819 5.600750 3.955440 5.931910 2.182003 6.768429 3.453123 6.904411 4.443352 4.235090 2.635905 0.000000 4.967846 5.426369 4.487392 2.954263 3.060123 3.088917 4.333480 2.189021 4.542134 3.467690 5.600474 1.097038 5.922577 3.957474 6.762294 2.181164 6.898988 3.451722 2.539985 2.601575 4.168148 5.866747 0.000000 6.973289 6.607610 6.415835 4.569419 5.933154 5.972553 3.465918 4.264806 2.183767 2.932701 3.958142 5.394828 1.095520 3.148856 3.450799 5.503567 2.183293 4.556788 6.426178 6.583414 6.272402 5.050871 6.393883 0.000000 7.224484 7.392094 6.791346 4.575527 5.864870 5.957005 4.288638 3.459144 2.952579 2.185387 5.413760 3.955843 3.159232 1.095347 5.512136 3.453752 4.565665 2.182619 5.953285 6.201107 6.644849 6.409005 5.052760 2.634810 0.000000 6.036518 4.559539 5.246371 4.813036 5.592510 5.481105 3.423246 5.791958 3.909060 5.363481 2.176207 7.189185 3.445950 6.499125 1.095338 8.067631 2.177057 7.769802 6.568020 6.460799 5.016878 2.505031 7.736317 4.349910 6.562219 0.000000 6.958718 7.647390 6.659016 4.802884 5.302917 5.387801 5.797208 3.423558 5.367719 3.915862 7.197168 2.180320 6.498088 3.449611 8.067817 1.095318 7.771019 2.178220 4.739972 4.939614 6.439214 7.742671 2.507275 6.553847 4.351158 9.139475 0.000000 7.215981 6.308390 6.578056 5.402568 6.564341 6.535776 3.916720 5.769983 3.426772 4.778954 3.452492 7.117191 2.178244 5.458520 2.177340 7.583067 1.095575 6.865768 7.338077 7.377279 6.425063 4.350028 7.946709 2.512927 5.120964 2.500056 8.673705 0.000000 7.873774 8.422242 7.561393 5.394822 6.363074 6.470313 5.780913 3.907024 4.787698 3.427312 7.126643 3.448266 5.460589 2.177834 7.583569 2.176409 6.867858 1.095506 6.064972 6.330841 7.397321 7.952920 4.347924 5.115805 2.510511 8.674130 2.498436 7.548644 0.000000 0.5556334 0.4099788 0.2636788 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7841 LenP2D= 26570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.909329081800 -781.662257054832 0.247072026968 -780.201951128890 1.460305925942 -782.100124713075 -1.898173584185 -782.167543266582 -0.067418553507 -782.218598385323 -0.051055118741 -782.256653153665 -0.038054768342 -782.265121585758 -0.008468432093 -782.265712156043 -0.000590570285 -782.265800884053 -0.000088728010 -782.265805768506 -0.000004884453 -782.265806833635 -0.000001065128 -782.265894899531 -0.000088065897 -782.265894937187 -0.000000037656 -782.265895302606 -0.000000365419 -782.265895321534 -0.000000018928 -782.265895344479 -0.000000022945 -782.265895353670 -0.000000009192 -782.265895353766 -0.000000000096 -782.265895353787 -0.000000000020 -782.265895353808 -0.000000000021 -782.265895354 21 7.795160003717e+02 -4.290981605898e+03 1.494850874026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33207633e+00 2.69484879e-02 -8.04672019e-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 8 8 7 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 0.008440478 0.028698887 0.095038770 0.066836162 -0.041861084 -0.054801288 -0.065765863 0.014850926 -0.034620323 -0.009838068 -0.012022718 0.000847121 -0.007724247 0.017128970 -0.002436318 0.008435808 0.008401081 -0.011507702 -0.012043698 0.004127725 0.002235386 0.008267481 -0.011339739 0.001099851 -0.001021769 0.019158531 -0.000900354 0.018337863 0.002084277 -0.003886492 0.016174100 -0.001521378 -0.004242073 -0.002554056 0.007815673 -0.000390180 -0.001057107 -0.011038137 0.001411410 -0.010379787 -0.003255750 0.002361341 0.013069045 0.000742622 -0.002973425 -0.001912514 0.014801858 -0.001784521 -0.008255600 -0.012107208 0.003498826 -0.010058895 -0.010386751 0.003407212 0.004085630 -0.007797236 -0.002536207 -0.005581263 0.003015261 0.003111889 0.001540200 -0.003567715 0.005931297 -0.000657154 -0.001039803 -0.000441105 0.001761616 0.006218677 -0.001192668 -0.004397412 -0.003074835 0.001092765 -0.002205868 -0.004572059 0.000959079 0.002939395 -0.002370264 -0.000451386 -0.003173352 0.002831574 0.000182914 0.000728302 -0.004164227 0.000246114 -0.003989425 0.000242842 0.000740068 0.095038770 0.018151426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.283575492281 -782.283599182068 -0.000023689787 -782.283596838941 0.000002343127 -782.283599319610 -0.000002480668 -782.283599440434 -0.000000120824 -782.283599457113 -0.000000016679 -782.283599460321 -0.000000003208 -782.283599460344 -0.000000000023 -782.283599460393 -0.000000000049 -782.283599460379 0.000000000013 -782.283599460 10 7.785470785913e+02 -4.260941642218e+03 1.480493514813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 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 -18.803822 -18.802726 -14.212092 -9.985343 -9.967594 -9.942463 -9.929975 -9.927870 -9.926381 -9.923867 -9.923802 -9.920556 -9.920067 -9.919627 -9.915903 -9.915340 -9.913336 -9.912742 -1.111712 -0.956911 -0.853363 -0.806694 -0.779594 -0.732762 -0.706628 -0.686401 -0.683683 -0.659753 -0.608798 -0.579979 -0.551407 -0.540231 -0.532583 -0.520297 -0.493642 -0.488991 -0.464775 -0.456094 -0.450846 -0.436315 -0.427092 -0.407771 -0.406472 -0.393606 -0.388583 -0.383334 -0.376966 -0.367686 -0.342726 -0.327402 -0.325695 -0.319025 -0.310288 -0.306937 -0.298029 -0.270776 -0.264554 -0.259135 -0.240314 -0.237637 -0.226109 -0.207686 -0.131360 -0.074649 -0.060363 -0.040591 -0.011347 0.044474 0.049758 0.061554 0.081312 0.088052 0.091956 0.101794 0.110483 0.115138 0.121161 0.122122 0.124478 0.132600 0.153909 0.156544 0.166369 0.169566 0.181496 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22.725405 22.732353 22.786715 22.802475 31.284723 41.454708 41.538592 29.116770 29.116914 22.047667 15.955566 15.955728 15.955304 15.951989 15.952597 15.952000 15.954235 15.952033 15.955913 15.955765 15.954984 15.954448 15.955979 15.955597 15.954109 2.497756 2.818739 1.505358 1.535939 1.495409 1.567462 1.777152 1.637048 1.884185 1.677171 1.531894 1.532105 1.503815 1.557495 1.433813 1.875896 1.423323 1.594693 1.710243 1.601033 1.496391 1.857264 1.492553 1.297601 1.314793 1.334811 1.418099 1.309661 1.082363 1.255644 1.358930 1.141178 1.313882 1.372904 1.315416 1.470781 1.494726 2.357262 1.197773 2.308142 2.325684 1.399587 1.358784 1.241184 2.664356 1.455592 1.488293 1.481558 1.505307 2.309048 1.791552 1.297896 1.532924 1.395995 1.236570 1.293353 1.346888 1.585650 1.310963 1.366183 1.684635 1.604422 1.489548 1.431101 1.719840 1.629429 1.313170 1.518944 1.496802 1.525370 1.042876 2.036569 1.531241 1.311067 1.496438 1.735408 1.317313 1.533064 1.361299 1.550053 1.814051 1.910023 1.659049 1.695824 1.473065 1.618497 1.730422 1.578469 2.116314 1.885503 1.659140 1.890984 2.021436 2.008641 1.790013 2.028179 1.967812 1.727524 1.829186 1.892280 2.155797 1.853057 1.600478 2.012506 1.926090 2.111799 2.138043 1.593250 1.695102 2.324970 1.854878 1.963054 1.627396 2.096109 2.246604 2.129738 1.881341 2.088456 2.235380 2.637493 2.698576 2.365996 2.740023 3.393222 1.949953 2.135166 2.613274 2.735065 2.360401 2.628450 2.291831 2.516976 2.425544 2.344808 2.294940 2.519850 2.691102 2.932224 2.922604 2.932578 2.910295 2.853693 2.868995 2.828824 2.886568 2.914125 2.917607 2.893711 2.652384 2.788580 2.738263 2.673542 2.654930 2.851919 2.806629 2.774115 2.858062 3.009597 2.861676 3.057311 3.327480 3.315050 2.916712 2.899386 4.910301 5.316571 57.415541 57.406922 57.412480 57.402174 57.405291 57.383784 57.401986 57.406498 57.415003 57.407047 57.407131 57.393915 57.394894 57.383825 57.381569 80.069696 105.850407 105.839727 7.785470785913D+02 PT2510.800S 2018-03-30T23:20:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N 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 -0.173901 -0.201298 0.146431 -0.119294 -0.202412 -0.525562 0.312144 0.332465 0.173892 0.164614 -0.447442 -0.472935 -0.414881 -0.405146 -0.269160 -0.249483 -0.234616 -0.240712 0.291355 0.266285 0.286056 0.294844 0.250079 0.251616 0.253703 0.233978 0.232360 0.232794 0.234228 0.00000 -9.94246 -9.92997 -9.92787 -9.92638 -9.92387 -9.92380 -9.92056 -9.92007 -9.91963 -9.91590 -9.91534 -9.91334 -9.91274 -1.11171 -0.95691 -0.85336 -0.80669 -0.77959 -0.73276 -0.70663 -0.68640 -0.68368 -0.65975 -0.60880 -0.57998 -0.55141 -0.54023 -0.53258 -0.52030 -0.49364 -0.48899 -0.46478 -0.45609 -0.45085 -0.43632 -0.42709 -0.40777 -0.40647 -0.39361 -0.38858 -0.38333 -0.37697 -0.36769 -0.34273 -0.32740 -0.32570 -0.31903 -0.31029 -0.30694 -0.29803 -0.27078 -0.26455 -0.25913 -0.24031 -0.23764 -0.22611 -0.20769 -0.13136 -0.07465 -0.06036 -0.04059 -0.01135 0.04447 0.04976 0.06155 0.08131 0.08805 0.09196 0.10179 0.11048 0.11514 0.12116 0.12212 0.12448 0.13260 0.15391 0.15654 0.16637 0.16957 0.18150 0.18636 0.19971 0.20835 0.21947 0.22583 0.22986 0.23411 0.23728 0.25170 0.25628 0.27178 0.27612 0.28095 0.28563 0.29272 0.30128 0.30735 0.31022 0.31805 0.32822 0.33693 0.34625 0.35464 0.35943 0.36054 0.36470 0.36665 0.37667 0.37765 0.38185 0.39052 0.39575 0.40287 0.40592 0.41555 0.42133 0.42846 0.44087 0.44631 0.45025 0.45995 0.48001 0.48620 0.49885 0.51204 0.52707 0.54245 0.55512 0.57641 0.58186 0.58527 0.58932 0.59417 0.59513 0.60915 0.61651 0.63754 0.65690 0.66895 0.68517 0.69553 0.72887 0.76335 0.77951 0.79046 0.80189 0.81389 0.82059 0.86650 0.88980 0.90380 0.91130 0.92630 0.94677 0.94909 0.95976 0.97600 0.98661 1.00720 1.01891 1.03647 1.11388 1.13419 1.14158 1.15669 1.16827 1.18400 1.18993 1.21791 1.23539 1.24828 1.27565 1.33946 1.35760 1.37128 1.45174 1.47597 1.59567 1.72125 22.26187 22.44015 22.48239 22.52376 22.56890 22.58251 22.58518 22.61271 22.64424 22.67431 22.70028 22.72540 22.73235 22.78671 22.80248 31.28472 41.45471 41.53859 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 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0.89529 0.92982 0.78694 -0.07048 -0.10190 0.20254 1.17434 0.81371 0.75414 0.44460 0.92469 0.90338 0.78442 -0.08707 -0.06822 0.19576 1.17436 0.81395 0.75169 0.58089 0.93427 0.92167 0.76494 0.15547 0.09517 0.23918 1.17434 0.81401 0.74771 0.57576 0.91436 0.93222 0.78026 0.09823 0.16944 0.24721 1.17436 0.81403 0.74974 0.55789 0.92721 0.91889 0.77457 0.18363 0.05924 0.24135 1.17436 0.81403 0.75019 0.55773 0.91153 0.93611 0.77192 0.04066 0.19737 0.23678 1.17441 0.81412 0.75518 0.53422 0.92301 0.91445 0.76457 0.11527 0.03037 0.23240 1.17441 0.81414 0.75510 0.53020 0.91200 0.92465 0.76534 0.05607 0.08762 0.22848 1.17442 0.81413 0.75601 0.52788 0.90097 0.93812 0.76117 -0.02290 0.15503 0.22616 1.17442 0.81413 0.75597 0.52593 0.93261 0.90460 0.76279 0.15377 -0.02469 0.23617 0.50892 0.18891 0.51026 0.22042 0.50460 0.20357 0.51162 0.20178 0.51609 0.24073 0.51608 0.23797 0.51581 0.23600 0.51527 0.25373 0.51541 0.25435 0.51559 0.25407 0.51542 0.25308 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 O O N 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 -0.202494 -0.226383 0.141951 -0.135831 -0.176372 -0.524332 0.312165 0.320597 0.169587 0.160243 -0.431595 -0.453555 -0.400910 -0.390673 -0.257995 -0.248006 -0.230995 -0.235711 0.302176 0.269310 0.291830 0.286603 0.243184 0.245953 0.248192 0.230991 0.230237 0.230336 0.231495 0.00000 -1.49363446e+00 -7.70223639e-02 -9.08629703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7964 -0.1958 -2.3095 4.4480 -106.1902 -88.8243 -110.8356 -6.5156 -9.7547 -7.1921 -4.2402 13.1257 -8.8856 -6.5156 -9.7547 -7.1921 -79.3272 -19.3301 -13.1380 -11.1230 -26.9013 -10.7433 0.1404 -1.7880 -8.1967 -5.7167 -2880.7739 -1967.3861 -421.0941 -91.4757 -106.5823 -31.2496 -100.5590 -15.6188 -92.1251 -798.7527 -613.1339 -478.3464 -49.2904 -32.8713 -0.1632 0 -782.2835995 4.376E-9 3.789E-5 -3.1524623,9.7586681,-6.6062058,-4.8441955,-7.252357,-5.3471337 C01 [X(C15H11N1O2)] -1.4936345 -0.0770224 -0.9086297 @ -0.000020362 0.000033464 0.000085638 0.000049667 -0.000030366 -0.000071386 0.000022240 -0.000000734 0.000016789 -0.000065354 0.000009881 -0.000097992 -0.000130340 0.000017168 -0.000150310 0.000051712 -0.000046890 0.000183652 0.000007074 -0.000016964 0.000053844 -0.000003091 -0.000019799 0.000028262 -0.000010280 0.000000810 -0.000009473 0.000017789 0.000000174 0.000004915 -0.000003195 0.000019079 0.000009218 0.000006434 -0.000000126 0.000006135 0.000014575 -0.000005657 -0.000007181 -0.000004573 0.000005504 -0.000000999 0.000005093 -0.000001476 -0.000003921 -0.000000841 -0.000004709 0.000000594 -0.000003442 0.000014810 -0.000002557 0.000008635 -0.000006948 -0.000005114 0.000033128 0.000016154 0.000043038 0.000029710 0.000012672 -0.000026320 -0.000008864 0.000021590 -0.000045134 -0.000003122 -0.000004576 -0.000007391 -0.000004528 -0.000008763 -0.000003856 0.000009017 -0.000004393 0.000001394 -0.000000339 0.000002338 -0.000000467 -0.000001262 0.000005170 -0.000000840 0.000001526 -0.000004673 -0.000004293 0.000000187 0.000003615 0.000004042 0.000002805 -0.000006354 -0.000000289 226.16599999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,9,10,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s3s4;s4s5;s4;s4;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000282565 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,9,10,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s3s4;s4s5;s4;s4;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3491.inp" -scrdir="/scratch/" chk=000282565-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 000282565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000269 0.000052 0.020359 0.004658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.734807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.6174588195 202 476 202 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,9,10,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s3s4;s4s5;s4;s4;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284948 0.000000 1.290401 1.292564 0.000000 3.619419 3.178020 2.673164 0.000000 2.354819 2.389271 1.476730 1.587313 0.000000 3.731541 2.885711 2.593461 1.533331 1.513672 0.000000 4.151210 3.345490 3.234032 1.508696 2.751971 2.702464 0.000000 4.535806 4.603366 3.874113 1.506950 2.616355 2.659915 2.391691 0.000000 5.124935 4.701060 4.417540 2.387189 3.787327 3.809753 1.432087 2.354484 0.000000 5.323777 5.318532 4.726494 2.391019 3.730251 3.794158 2.366636 1.427231 1.475253 0.000000 4.407379 3.034232 3.441405 2.654824 3.486156 3.367380 1.407981 3.781075 2.464810 3.700367 0.000000 5.117195 5.515479 4.616562 2.638954 3.220582 3.279075 3.775908 1.405563 3.692076 2.465236 5.142201 0.000000 6.110233 5.563804 5.464741 3.727941 5.064457 5.078457 2.468215 3.735356 1.409275 2.618588 2.862682 5.020022 0.000000 6.465489 6.688459 6.005391 3.728518 4.957172 5.046726 3.751291 2.460020 2.629329 1.410079 5.032204 2.860520 3.320196 0.000000 5.516120 4.243361 4.704030 3.892653 4.836147 4.749184 2.430775 4.753171 2.813766 4.269704 1.417757 6.156783 2.457840 5.410006 0.000000 6.294357 6.844330 5.916512 3.882883 4.580524 4.666006 4.759169 2.428532 4.273981 2.820612 6.164836 1.417487 5.408795 2.462421 6.990385 0.000000 6.267344 5.363803 5.571851 4.308456 5.484413 5.452719 2.821234 4.737884 2.431564 3.856344 2.465419 6.109109 1.414907 4.713723 1.416036 6.675969 0.000000 6.878621 7.341573 6.502192 4.300554 5.290741 5.389321 4.747074 2.811591 3.862590 2.432659 6.117277 2.461096 4.712748 1.415425 6.674877 1.417196 6.087574 0.000000 2.455586 3.268104 2.116574 2.282169 1.090926 2.285740 3.571447 2.732825 4.348262 3.957969 4.468917 2.887911 5.674862 4.977492 5.761839 4.171185 6.265995 5.051526 0.000000 4.493973 3.871529 3.480060 2.265450 2.242495 1.093640 3.571256 2.870219 4.466285 4.145504 4.361712 3.041396 5.785251 5.216361 5.700389 4.383777 6.298932 5.301312 2.601198 0.000000 4.015149 2.522177 2.748309 2.242858 2.218670 1.093662 2.903005 3.567171 4.194928 4.502301 3.096095 4.328894 5.288907 5.825614 4.461998 5.688695 5.388371 6.314256 3.158162 1.852862 0.000000 4.122873 2.295713 3.059379 2.970996 3.378692 3.197837 2.183733 4.340838 3.462823 4.549073 1.092819 5.600750 3.955439 5.931910 2.182003 6.768429 3.453123 6.904412 4.443353 4.235091 2.635905 0.000000 4.967846 5.426370 4.487392 2.954262 3.060124 3.088918 4.333479 2.189020 4.542134 3.467690 5.600473 1.097037 5.922576 3.957473 6.762294 2.181164 6.898988 3.451722 2.539985 2.601575 4.168148 5.866748 0.000000 6.973288 6.607610 6.415834 4.569419 5.933154 5.972553 3.465918 4.264806 2.183767 2.932700 3.958143 5.394828 1.095520 3.148856 3.450799 5.503567 2.183293 4.556788 6.426178 6.583413 6.272402 5.050871 6.393883 0.000000 7.224484 7.392095 6.791346 4.575527 5.864870 5.957005 4.288639 3.459144 2.952579 2.185386 5.413761 3.955843 3.159233 1.095347 5.512138 3.453751 4.565666 2.182619 5.953286 6.201107 6.644850 6.409006 5.052759 2.634810 0.000000 6.036517 4.559539 5.246371 4.813036 5.592509 5.481105 3.423246 5.791957 3.909060 5.363481 2.176207 7.189184 3.445949 6.499125 1.095337 8.067631 2.177056 7.769802 6.568020 6.460798 5.016878 2.505030 7.736317 4.349909 6.562219 0.000000 6.958718 7.647391 6.659016 4.802884 5.302917 5.387800 5.797207 3.423558 5.367719 3.915862 7.197168 2.180320 6.498088 3.449611 8.067818 1.095318 7.771019 2.178221 4.739971 4.939613 6.439214 7.742671 2.507274 6.553847 4.351158 9.139474 0.000000 7.215982 6.308390 6.578056 5.402568 6.564341 6.535776 3.916720 5.769983 3.426772 4.778954 3.452493 7.117191 2.178245 5.458520 2.177340 7.583066 1.095575 6.865768 7.338078 7.377279 6.425063 4.350027 7.946709 2.512927 5.120964 2.500056 8.673705 0.000000 7.873774 8.422242 7.561392 5.394822 6.363074 6.470312 5.780912 3.907024 4.787698 3.427312 7.126643 3.448266 5.460589 2.177833 7.583569 2.176409 6.867858 1.095506 6.064972 6.330840 7.397320 7.952920 4.347923 5.115805 2.510511 8.674129 2.498436 7.548643 0.000000 C15H11NO2 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,9,10,7,8,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s3s4;s4s5;s4;s4;s7;s8s9;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5556334 0.4099787 0.2636788 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= 8515 NPrTT= 44367 LenC2= 7841 LenP2D= 26570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.919815095859 -781.990584153384 -0.070769057525 -780.150516540828 1.840067612556 -782.064817981687 -1.914301440859 -782.106151834842 -0.041333853154 -782.084477187549 0.021674647292 -782.256967251670 -0.172490064121 -782.281554176177 -0.024586924506 -782.282976437991 -0.001422261815 -782.283430368507 -0.000453930516 -782.283477397658 -0.000047029151 -782.283493845406 -0.000016447748 -782.283498876969 -0.000005031563 -782.283501012592 -0.000002135623 -782.283586438788 -0.000085426196 -782.283586497260 -0.000000058472 -782.283586480182 0.000000017077 -782.283586664253 -0.000000184071 -782.283586774395 -0.000000110141 -782.283586781977 -0.000000007583 -782.283586782100 -0.000000000123 -782.283586782140 -0.000000000040 -782.283586782139 0.000000000002 -782.283586782 23 7.785471150395e+02 -4.260941691872e+03 1.480493531231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388066. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.64D-15 1.11D-09 XBig12= 6.39D+02 1.38D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.64D-15 1.11D-09 XBig12= 1.78D+02 3.39D+00. 87 vectors produced by pass 2 Test12= 9.64D-15 1.11D-09 XBig12= 9.30D-01 9.11D-02. 87 vectors produced by pass 3 Test12= 9.64D-15 1.11D-09 XBig12= 5.28D-04 3.05D-03. 72 vectors produced by pass 4 Test12= 9.64D-15 1.11D-09 XBig12= 1.09D-07 2.54D-05. 14 vectors produced by pass 5 Test12= 9.64D-15 1.11D-09 XBig12= 1.70D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.11D-09 XBig12= 3.54D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.531 -17.576 211.247 12.464 6.635 101.179 475.602 -40.563 443.563 52.344 -1.454 218.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2102.800S 2018-03-30T23:29:19.000+02:00 -18.80383 -18.80273 -14.21210 -9.98534 -9.96759 -9.94246 -9.92998 -9.92787 -9.92638 -9.92386 -9.92380 -9.92056 -9.92007 -9.91963 -9.91590 -9.91534 -9.91333 -9.91274 -1.11171 -0.95691 -0.85336 -0.80669 -0.77959 -0.73276 -0.70663 -0.68640 -0.68368 -0.65975 -0.60880 -0.57998 -0.55141 -0.54023 -0.53258 -0.52030 -0.49364 -0.48899 -0.46478 -0.45609 -0.45084 -0.43632 -0.42709 -0.40777 -0.40647 -0.39361 -0.38858 -0.38333 -0.37697 -0.36769 -0.34273 -0.32740 -0.32569 -0.31902 -0.31029 -0.30694 -0.29803 -0.27078 -0.26455 -0.25914 -0.24032 -0.23764 -0.22611 -0.20768 -0.13136 -0.07465 -0.06036 -0.04059 -0.01134 0.04448 0.04976 0.06155 0.08131 0.08805 0.09196 0.10180 0.11048 0.11514 0.12116 0.12213 0.12448 0.13259 0.15390 0.15654 0.16637 0.16956 0.18151 0.18635 0.19970 0.20836 0.21946 0.22583 0.22987 0.23410 0.23727 0.25170 0.25625 0.27179 0.27611 0.28092 0.28562 0.29271 0.30126 0.30733 0.31024 0.31805 0.32821 0.33691 0.34624 0.35464 0.35945 0.36056 0.36472 0.36666 0.37665 0.37767 0.38185 0.39053 0.39573 0.40288 0.40592 0.41552 0.42132 0.42845 0.44087 0.44631 0.45024 0.45993 0.48002 0.48620 0.49886 0.51205 0.52705 0.54244 0.55512 0.57640 0.58188 0.58525 0.58934 0.59418 0.59512 0.60914 0.61651 0.63754 0.65687 0.66897 0.68517 0.69553 0.72887 0.76335 0.77952 0.79046 0.80189 0.81389 0.82060 0.86652 0.88979 0.90380 0.91131 0.92629 0.94678 0.94909 0.95975 0.97601 0.98662 1.00717 1.01893 1.03647 1.11386 1.13418 1.14158 1.15667 1.16827 1.18397 1.18995 1.21790 1.23540 1.24829 1.27565 1.33943 1.35761 1.37126 1.45174 1.47596 1.59567 1.72124 22.26187 22.44015 22.48239 22.52376 22.56890 22.58251 22.58518 22.61271 22.64425 22.67431 22.70028 22.72541 22.73235 22.78671 22.80247 31.28472 41.45470 41.53859 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 O O N 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 -0.202475 -0.226364 0.141935 -0.135445 -0.176473 -0.524408 0.312221 0.320447 0.169588 0.160256 -0.431653 -0.453517 -0.400969 -0.390700 -0.257964 -0.248037 -0.231000 -0.235718 0.302188 0.269267 0.291865 0.286601 0.243165 0.245974 0.248190 0.230971 0.230235 0.230337 0.231484 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.202475 -0.226364 0.141935 -0.135445 0.125715 0.036724 0.312221 0.320447 0.169588 0.160256 -0.145052 -0.210352 -0.154995 -0.142510 -0.026993 -0.017802 -0.000663 -0.004235 0.00000 1.50006970e+00 1.21809242e-01 -8.92914043e-01 2.31531044e+02 -1.75762161e+01 2.11247018e+02 1.24635044e+01 6.63490452e+00 1.01179256e+02 -5.2749 -4.8671 0.0004 0.0005 0.0006 6.8092 50.2479 61.5661 90.6560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.2441 61.5621 90.6461 117.9409 149.8315 159.0018 189.6130 211.5499 279.8976 332.8065 374.6556 401.4730 428.5913 441.0437 464.5018 479.3316 511.1902 570.0989 580.5261 582.0271 617.7523 631.5053 669.5101 701.2509 733.6136 750.9319 753.2533 759.8281 793.8698 799.4659 815.7869 820.7273 877.2539 889.0415 945.1496 953.1513 956.6852 986.5564 988.4735 991.9595 995.9151 1020.5802 1026.0018 1060.3851 1075.7151 1091.8222 1093.8197 1115.8108 1141.8788 1173.8392 1178.1150 1222.6281 1231.7463 1242.1329 1272.3326 1303.7585 1311.2298 1344.8575 1380.5220 1403.1456 1408.7152 1440.3010 1441.5723 1446.9424 1469.8733 1487.1651 1588.5684 1593.3110 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