Gaussian 09 GINC-KIMIK2123 CBGUSER 000066160 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:8,16,14,15,11,12,7,9,10,13,6,4,5,1,2,3/E:(3,4)(5,6)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:26O1O1O1NNCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s3s4s5;s11;s12;s14s15;s8;s8;s8;s4;s5;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24364.inp" -scrdir="/scratch/" chk=000066160.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066160 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 11 11 12 12 14 14 15 15 16 9 10 13 9 13 20 10 13 21 7 8 9 10 11 12 17 18 19 14 22 15 23 16 24 16 25 26 1.2328 1.2328 1.2324 1.3834 1.3862 1.0163 1.3832 1.3863 1.0163 1.503 1.5352 1.5314 1.5312 1.3893 1.3892 1.0975 1.0996 1.0973 1.3948 1.0858 1.3948 1.0827 1.3946 1.0861 1.395 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 11 6 6 6 17 17 18 1 1 4 2 2 5 7 7 14 7 7 15 3 3 4 11 11 16 12 12 16 14 14 15 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 13 20 20 13 21 21 8 9 10 9 10 10 11 12 12 17 18 19 18 19 19 4 6 6 5 6 6 14 22 22 15 23 23 4 5 5 16 24 24 16 25 25 15 26 26 127.5722 116.221 116.1757 127.5698 116.2279 116.1671 108.7569 108.7384 108.7526 107.2166 107.2158 115.9616 119.5808 119.6015 120.8177 113.6562 109.0586 113.8501 105.0907 109.5382 104.9069 121.8326 122.0716 116.0724 121.8357 122.0684 116.0722 119.5907 121.7293 118.6797 119.5833 125.3686 115.0473 122.3104 122.3151 115.3655 120.0028 120.0062 119.9911 120.0054 120.0883 119.9063 120.0003 119.9988 120.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 20 20 9 9 20 20 13 13 21 21 10 10 21 21 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 12 12 6 6 11 11 7 7 22 22 7 7 23 23 11 11 24 24 12 12 25 25 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 12 11 12 11 12 17 18 19 17 18 19 17 18 19 1 4 1 4 1 4 2 5 2 5 2 5 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 -175.7342 5.9923 2.1473 -176.1261 -179.7049 1.3623 2.4128 -176.52 175.527 -6.2132 -2.2147 176.0451 179.8268 -1.2404 -2.4303 176.5025 -176.4458 3.5316 -60.0046 119.9729 67.1061 -112.9165 61.2108 178.0861 -65.1502 -56.2028 60.6726 177.4363 178.6405 -64.4841 52.2796 -68.2004 110.0685 49.2252 -132.5059 168.9285 -12.8026 68.2919 -109.9635 -49.1407 132.6039 -168.8445 12.9002 179.9902 -0.2257 0.0131 179.7972 -179.9839 0.3628 -0.0067 -179.66 -0.0184 179.9358 -179.8091 0.1451 0.0056 -179.9209 179.6936 -0.233 0.0174 179.9681 -179.9367 0.0139 -0.011 -179.9617 179.9156 -0.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6343 LenP2D= 21938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.88D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00302 0.00727 0.00928 0.01578 0.01614 0.01679 0.01897 0.01903 0.02156 0.02157 0.02157 0.02158 0.02172 0.02191 0.02198 0.02220 0.03226 0.03568 0.05441 0.05601 0.05704 0.05719 0.09490 0.13671 0.14592 0.15931 0.15974 0.15998 0.16000 0.16001 0.16008 0.16016 0.16100 0.16322 0.18205 0.21825 0.22001 0.23001 0.23436 0.23848 0.24674 0.24989 0.25003 0.25616 0.28524 0.29010 0.29161 0.33450 0.33803 0.33968 0.34290 0.35251 0.35267 0.35304 0.35484 0.36633 0.42265 0.43833 0.44706 0.44932 0.45041 0.46016 0.46267 0.46471 0.47156 0.48108 0.48302 0.48808 0.87090 0.89919 0.90319 RFO step: Lambda=-2.71902163D-06. 1 2 3 0.00149461 0.00000233 0.00000000 0.00000261 0.00000181 0.00000181 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 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 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 2.37114 2.37108 2.37228 2.66404 2.65779 1.93813 2.66398 2.65712 1.93801 2.95151 2.92832 2.92284 2.92515 2.68388 2.67342 2.08062 2.08553 2.08060 2.66551 2.07125 2.67058 2.06484 2.67079 2.06994 2.66844 2.07005 2.06988 2.22721 2.03734 2.01702 2.22624 2.03802 2.01708 1.98012 1.86674 1.85823 1.88243 1.88431 1.99488 2.08853 2.12061 2.07402 1.92037 1.92339 1.92101 1.88451 1.93108 1.88284 2.09665 2.14617 2.04011 2.09779 2.14529 2.03985 2.10681 2.10527 2.07110 2.10181 2.10303 2.07835 2.14257 2.14339 1.99691 2.09684 2.08964 2.09671 2.10247 2.08602 2.09470 2.08443 2.09902 2.09974 -3.01765 0.14749 0.05968 -3.05837 3.12470 0.00945 0.04674 -3.06852 3.00432 -0.16096 -0.06860 3.04930 -3.11727 -0.00203 -0.04364 3.07159 -3.09307 0.05659 -1.01969 2.12998 1.12002 -2.01350 1.04857 3.12473 -1.08395 -1.01576 1.06040 3.13491 3.10357 -1.10345 0.97105 -1.35431 1.76301 0.78141 -2.38446 2.87689 -0.28897 1.35536 -1.76184 -0.77655 2.38944 -2.87098 0.29501 -3.13502 0.00936 -0.00129 -3.14009 3.13470 -0.00759 0.00111 -3.14117 0.00094 -3.14067 3.13979 -0.00181 -0.00059 3.14132 -3.14150 0.00040 -0.00039 3.14126 3.14121 -0.00032 0.00022 -3.14143 3.14149 -0.00015 0.00003 0.00004 0.00026 0.00017 0.00014 0.00009 0.00017 0.00013 0.00009 -0.00027 -0.00013 0.00018 0.00017 -0.00009 -0.00016 0.00006 0.00015 0.00006 0.00001 0.00013 0.00002 0.00017 0.00018 0.00003 0.00009 0.00005 0.00002 0.00001 0.00008 -0.00009 0.00001 0.00007 -0.00009 -0.00016 -0.00001 0.00003 0.00011 0.00007 -0.00004 0.00009 -0.00026 0.00017 -0.00005 0.00006 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00003 0.00003 -0.00006 0.00004 0.00002 -0.00004 -0.00004 0.00008 0.00002 0.00001 -0.00002 -0.00002 -0.00007 0.00009 -0.00001 -0.00004 0.00005 -0.00003 0.00005 -0.00002 0.00009 0.00002 0.00007 0.00001 0.00018 -0.00014 0.00019 -0.00013 -0.00001 -0.00008 0.00002 -0.00005 -0.00015 0.00018 -0.00017 0.00015 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00006 -0.00005 -0.00003 0.00000 0.00002 0.00009 -0.00012 -0.00005 0.00002 0.00009 -0.00012 -0.00004 0.00003 0.00010 -0.00013 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00008 0.00002 -0.00003 -0.00005 -0.00002 -0.00008 -0.00005 -0.00002 -0.00065 0.00046 -0.00016 -0.00020 0.00007 -0.00029 0.00009 -0.00034 0.00004 -0.00034 0.00005 -0.00013 -0.00003 0.00002 -0.00004 -0.00030 -0.00002 -0.00005 0.00003 0.00012 -0.00004 0.00003 0.00011 -0.00003 0.00032 -0.00002 -0.00005 -0.00032 -0.00028 0.00039 -0.00075 0.00067 0.00008 -0.00077 0.00010 -0.00061 0.00076 -0.00007 0.00065 -0.00016 -0.00029 0.00050 -0.00016 -0.00031 0.00046 -0.00003 -0.00043 0.00046 -0.00005 -0.00053 0.00058 0.00003 0.00001 0.00007 -0.00010 0.00009 0.00002 -0.00002 -0.00002 0.00004 0.00012 -0.00001 -0.00012 -0.00105 -0.00291 0.00123 -0.00063 0.00540 -0.00059 0.00314 -0.00285 0.00268 0.00159 0.00067 -0.00043 -0.00469 0.00131 -0.00269 0.00331 -0.00018 0.00003 -0.00040 -0.00019 0.00002 0.00023 -0.00081 -0.00029 0.00019 -0.00076 -0.00024 0.00024 -0.00087 -0.00035 0.00013 0.00366 0.00558 0.00386 0.00577 0.00352 0.00543 -0.00614 -0.00502 -0.00634 -0.00521 -0.00598 -0.00486 0.00020 0.00026 0.00000 0.00006 -0.00019 -0.00032 0.00002 -0.00011 0.00000 -0.00002 -0.00005 -0.00007 -0.00004 -0.00002 0.00009 0.00011 -0.00002 0.00004 -0.00001 0.00006 0.00004 -0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00020 0.00031 0.00025 0.00016 0.00036 0.00022 0.00016 0.00014 -0.00070 0.00049 0.00053 -0.00027 0.00013 0.00002 0.00063 0.00008 0.00038 0.00024 0.00015 0.00032 0.00027 0.00009 0.00044 0.00013 0.00010 0.00009 0.00013 -0.00037 0.00003 0.00015 -0.00035 -0.00115 -0.00041 -0.00025 0.00101 0.00094 -0.00025 0.00090 -0.00123 0.00033 0.00045 0.00037 0.00033 -0.00062 -0.00010 -0.00046 0.00012 0.00024 -0.00033 -0.00002 0.00036 -0.00040 -0.00021 0.00052 -0.00031 -0.00009 0.00034 -0.00025 0.00005 0.00005 -0.00007 0.00013 -0.00046 0.00033 -0.00002 -0.00015 0.00017 -0.00015 0.00017 -0.00002 0.00442 0.00292 0.00138 -0.00013 -0.00146 -0.00301 0.00155 -0.00001 -0.00161 -0.00423 0.00152 -0.00110 0.00217 0.00373 -0.00091 0.00064 0.00008 0.00005 0.00040 0.00036 -0.00025 -0.00029 0.00087 0.00061 0.00048 0.00139 0.00113 0.00100 0.00050 0.00024 0.00011 -0.00523 -0.00368 -0.00626 -0.00471 -0.00451 -0.00296 0.00165 0.00435 0.00263 0.00533 0.00084 0.00354 -0.00024 -0.00024 -0.00021 -0.00021 0.00019 0.00029 0.00015 0.00026 0.00007 0.00012 0.00007 0.00012 0.00004 -0.00007 -0.00006 -0.00017 0.00012 0.00004 0.00008 0.00000 -0.00018 -0.00010 -0.00007 0.00001 0.00006 0.00006 0.00022 0.00029 0.00019 0.00014 0.00028 0.00017 0.00014 -0.00051 -0.00024 0.00033 0.00034 -0.00019 -0.00017 0.00011 0.00029 0.00012 0.00004 0.00030 0.00001 0.00029 0.00030 0.00006 0.00015 0.00011 0.00005 0.00012 0.00025 -0.00040 0.00006 0.00026 -0.00038 -0.00082 -0.00043 -0.00030 0.00070 0.00065 0.00014 0.00015 -0.00057 0.00042 -0.00032 0.00046 -0.00028 0.00014 -0.00017 0.00019 -0.00004 -0.00005 0.00016 -0.00018 0.00004 0.00006 -0.00025 0.00009 0.00016 -0.00014 -0.00020 0.00033 0.00009 0.00007 0.00000 0.00003 -0.00038 0.00035 -0.00004 -0.00017 0.00021 -0.00002 0.00016 -0.00014 0.00337 0.00002 0.00260 -0.00076 0.00394 -0.00360 0.00469 -0.00286 0.00107 -0.00264 0.00219 -0.00152 -0.00252 0.00504 -0.00360 0.00395 -0.00010 0.00008 0.00000 0.00017 -0.00023 -0.00006 0.00006 0.00032 0.00067 0.00063 0.00089 0.00124 -0.00037 -0.00011 0.00024 -0.00157 0.00190 -0.00240 0.00106 -0.00099 0.00247 -0.00450 -0.00067 -0.00371 0.00012 -0.00515 -0.00132 -0.00003 0.00002 -0.00021 -0.00016 0.00000 -0.00003 0.00017 0.00014 0.00007 0.00010 0.00002 0.00005 0.00000 -0.00009 0.00003 -0.00006 0.00010 0.00008 0.00007 0.00005 -0.00014 -0.00012 -0.00005 -0.00003 2.37120 2.37113 2.37251 2.66433 2.65799 1.93827 2.66426 2.65730 1.93815 2.95101 2.92808 2.92318 2.92548 2.68369 2.67325 2.08073 2.08581 2.08072 2.66555 2.07155 2.67060 2.06513 2.67108 2.06999 2.66859 2.07016 2.06993 2.22732 2.03759 2.01661 2.22630 2.03828 2.01670 1.97930 1.86631 1.85792 1.88313 1.88497 1.99502 2.08868 2.12004 2.07443 1.92005 1.92385 1.92073 1.88464 1.93091 1.88304 2.09661 2.14611 2.04027 2.09761 2.14533 2.03990 2.10656 2.10536 2.07125 2.10167 2.10283 2.07868 2.14266 2.14346 1.99691 2.09687 2.08926 2.09705 2.10242 2.08585 2.09491 2.08441 2.09918 2.09960 -3.01428 0.14750 0.06228 -3.05912 3.12865 0.00585 0.05142 -3.07138 3.00539 -0.16360 -0.06641 3.04778 -3.11979 0.00300 -0.04725 3.07554 -3.09317 0.05667 -1.01969 2.13015 1.11979 -2.01355 1.04863 3.12505 -1.08328 -1.01513 1.06128 3.13614 3.10320 -1.10357 0.97129 -1.35588 1.76490 0.77901 -2.38340 2.87590 -0.28650 1.35086 -1.76251 -0.78026 2.38956 -2.87613 0.29369 -3.13506 0.00938 -0.00150 -3.14025 3.13469 -0.00762 0.00129 -3.14102 0.00101 -3.14057 3.13981 -0.00176 -0.00059 3.14123 -3.14148 0.00034 -0.00029 3.14134 3.14129 -0.00027 0.00008 -3.14155 3.14144 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000087 0.007219 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.082657e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 11 11 12 12 14 14 15 15 16 9 10 13 9 13 20 10 13 21 7 8 9 10 11 12 17 18 19 14 22 15 23 16 24 16 25 26 1.2548 1.2547 1.2554 1.4098 1.4064 1.0256 1.4097 1.4061 1.0255 1.5619 1.5496 1.5467 1.5479 1.4202 1.4147 1.101 1.1036 1.101 1.4105 1.0961 1.4132 1.0927 1.4133 1.0954 1.4121 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 11 6 6 6 17 17 18 1 1 4 2 2 5 7 7 14 7 7 15 3 3 4 11 11 16 12 12 16 14 14 15 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 13 20 20 13 21 21 8 9 10 9 10 10 11 12 12 17 18 19 18 19 19 4 6 6 5 6 6 14 22 22 15 23 23 4 5 5 16 24 24 16 25 25 15 26 26 127.6096 116.7311 115.5665 127.5539 116.77 115.57 113.4527 106.9563 106.4685 107.8555 107.9632 114.2981 119.6641 121.5019 118.8324 110.0292 110.2019 110.0658 107.9743 110.6427 107.8789 120.1294 122.9663 116.8897 120.1946 122.9161 116.8745 120.7114 120.6233 118.6651 120.4248 120.4946 119.0805 122.7602 122.8072 114.4145 120.14 119.7276 120.1324 120.4624 119.5201 120.0175 119.429 120.2651 120.306 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 13 13 20 20 9 9 20 20 13 13 21 21 10 10 21 21 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 12 12 6 6 11 11 7 7 22 22 7 7 23 23 11 11 24 24 12 12 25 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 12 11 12 11 12 17 18 19 17 18 19 17 18 19 1 4 1 4 1 4 2 5 2 5 2 5 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 -172.8986 8.4504 3.4194 -175.2316 179.0323 0.5416 2.6777 -175.813 172.1351 -9.2224 -3.9304 174.7121 -178.6064 -0.1165 -2.5006 175.9894 -177.22 3.2426 -58.4241 122.0386 64.1725 -115.3648 60.0786 179.0339 -62.1055 -58.199 60.7564 179.6169 177.8213 -63.2233 55.6373 -77.5964 101.0129 44.7714 -136.6192 164.8336 -16.557 77.6562 -100.9461 -44.4929 136.9047 -164.495 16.9027 -179.6237 0.5363 -0.074 -179.914 179.6049 -0.4346 0.0639 -179.9757 0.0537 -179.9469 179.8968 -0.1038 -0.0339 179.9841 -179.9949 0.0231 -0.0222 179.9809 179.9784 -0.0185 0.0124 -179.9907 179.9943 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:8,16,14,15,11,12,7,9,10,13,6,4,5,1,2,3/E:(3,4)(5,6)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:26O1O1O1NNCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s3s4s5;s11;s12;s14s15;s8;s8;s8;s4;s5;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793682 0.000000 4.581264 4.581269 0.000000 2.287498 4.057504 2.294876 0.000000 4.057712 2.287404 2.295067 2.343034 0.000000 2.422810 2.422549 4.148826 2.474083 2.473781 0.000000 3.022500 3.023238 5.027965 3.414630 3.413668 1.502971 0.000000 2.865721 2.864834 5.323067 3.589467 3.589822 1.535156 2.469709 0.000000 1.232833 3.737248 3.593608 1.383369 2.828036 1.531403 2.466358 2.468518 0.000000 3.737364 1.232812 3.593638 2.827977 1.383246 1.531174 2.466390 2.468322 2.596669 0.000000 3.600725 3.700274 4.802947 3.524684 3.572609 2.500153 1.389329 3.778138 2.999598 3.063840 0.000000 3.769160 3.674058 6.385697 4.676736 4.638565 2.500286 1.389178 2.695282 3.535654 3.480661 2.416109 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13249 0.85915 0.97609 0.84621 1.19136 1.11627 1.08264 0.38801 0.37762 0.20741 1.13249 0.85916 0.97595 0.84635 1.18972 1.06221 1.13849 0.38742 0.31883 0.26909 1.13249 0.85920 0.97571 0.83842 1.04087 1.05508 1.29927 0.26019 0.31630 0.42843 1.15913 0.83104 0.83403 0.70130 1.05467 1.10166 0.99643 0.20550 0.33639 0.14136 1.15913 0.83104 0.83421 0.69997 1.05447 1.08773 1.01060 0.20464 0.27613 0.20097 1.17421 0.81378 0.72625 0.58117 0.89627 0.90486 0.85334 0.07422 0.06710 0.00621 1.17432 0.81381 0.75608 0.35864 0.89085 0.92554 0.80508 -0.22978 -0.19482 0.19468 1.17419 0.81424 0.72250 0.74584 0.93770 0.84309 0.94889 0.27901 0.13323 0.22389 1.17449 0.81392 0.79055 0.24318 0.81384 0.78319 0.90558 0.09799 0.13102 0.08108 1.17449 0.81393 0.79067 0.24132 0.81296 0.78032 0.90928 0.09821 0.09132 0.11716 1.17431 0.81399 0.75136 0.52666 0.94378 0.92488 0.78183 0.16381 0.06810 0.22673 1.17432 0.81396 0.75315 0.54418 0.92396 0.95201 0.76912 -0.01155 0.20175 0.23407 1.17438 0.81442 0.79593 0.10234 0.85141 0.82694 0.86180 0.09705 0.12226 0.20326 1.17437 0.81409 0.75579 0.52017 0.92281 0.94229 0.76137 -0.03040 0.15758 0.23336 1.17437 0.81404 0.75522 0.52850 0.94410 0.92421 0.75741 0.13573 0.00988 0.22766 1.17438 0.81411 0.75683 0.52468 0.94234 0.92149 0.76065 0.09596 0.01846 0.22821 0.50884 0.22514 0.51488 0.24969 0.50917 0.22744 0.48373 0.14809 0.48379 0.14836 0.52209 0.24415 0.52190 0.21787 0.52009 0.24544 0.52054 0.24412 0.52001 0.24261 -1.1459 0.1413 0.0607 1.1562 -89.4191 -88.7920 -103.4982 -4.7578 -1.4857 3.4669 4.4840 5.1111 -9.5951 -4.7578 -1.4857 3.4669 -74.5781 6.4643 18.0638 -22.0493 -24.4108 -5.3063 25.1839 19.7596 -11.4956 -11.8714 -2571.2395 -813.7780 -793.9882 -132.0856 -40.4066 -29.4847 9.2874 26.1415 -1.8916 -576.7320 -514.8940 -276.5067 -18.8402 -24.6406 25.6418 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 0 208.12929999999994 AuxInfo=1/0/N:8,16,14,15,11,12,7,9,10,13,6,4,5,1,2,3/E:(3,4)(5,6)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:26O1O1O1NNCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s3s4s5;s11;s12;s14s15;s8;s8;s8;s4;s5;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.847866 0.000000 4.644590 4.644825 0.000000 2.310329 4.097880 2.337695 0.000000 4.099922 2.311023 2.337899 2.364314 0.000000 2.465518 2.466010 4.239119 2.520323 2.521146 0.000000 3.142239 3.133796 4.999472 3.391028 3.383189 1.561873 0.000000 2.897241 2.898032 5.465144 3.677593 3.681453 1.549600 2.601386 0.000000 1.254755 3.764742 3.660429 1.409752 2.852686 1.546702 2.498161 2.502666 0.000000 3.765881 1.254720 3.660050 2.851325 1.409719 1.547920 2.491236 2.505361 2.599745 0.000000 3.743935 3.812683 4.633366 3.424233 3.453708 2.579193 1.420248 3.918120 3.029129 3.072414 0.000000 3.941669 3.844386 6.407219 4.711607 4.668811 2.598079 1.414712 2.926703 3.621001 3.563656 2.440578 0.000000 3.635470 3.634683 1.255358 1.406444 1.406089 2.985037 3.836321 4.230388 2.526960 2.526008 3.685689 5.227326 0.000000 4.868911 4.910307 5.817318 4.745485 4.758038 3.885021 2.460269 5.060303 4.343868 4.366226 1.410530 2.822994 4.992030 0.000000 5.022302 4.934523 7.308990 5.743667 5.701217 3.896889 2.454279 4.338298 4.775090 4.724311 2.815402 1.413212 6.217450 2.439797 0.000000 5.420496 5.393118 7.065397 5.765209 5.745478 4.407213 2.845519 5.235197 5.075054 5.057215 2.447250 2.452453 6.127618 1.413321 1.412078 0.000000 2.624312 3.945261 6.132092 4.077254 4.569518 2.186824 2.852773 1.101017 2.719727 3.473028 4.185703 2.872844 4.904998 5.186922 4.199648 5.198296 0.000000 3.119723 3.153811 5.341887 3.703514 3.723883 2.190972 3.550739 1.103613 2.744835 2.768697 4.752341 4.023420 4.191921 5.995341 5.436294 6.285745 1.783293 0.000000 3.953392 2.598850 6.113926 4.558454 4.059046 2.187285 2.869370 1.101007 3.471246 2.702118 4.224168 2.859108 4.888480 5.223663 4.197236 5.218425 1.810847 1.782205 0.000000 2.507332 5.117955 2.532147 1.025613 3.280882 3.445068 4.209890 4.490473 2.083264 3.874850 4.116742 5.483175 2.067604 5.326035 6.440590 6.381648 4.732206 4.445722 5.447454 0.000000 5.120535 2.509304 2.532608 3.280988 1.025549 3.445932 4.197747 4.496443 3.876407 2.083604 4.157431 5.418088 2.067274 5.343274 6.373166 6.348645 5.458283 4.476333 4.711755 4.108049 0.000000 3.750913 3.892872 3.661400 2.800032 2.884742 2.782553 2.191885 4.298149 2.877282 2.974171 1.096058 3.441421 2.865922 2.161980 3.911265 3.430849 4.684342 4.938569 4.733937 3.432618 3.550425 0.000000 4.097080 3.946326 6.954833 5.151747 5.092609 2.812522 2.182702 2.520606 3.912223 3.828284 3.438256 1.092665 5.722122 3.915507 2.166133 3.434304 2.322801 3.601049 2.266683 5.933576 5.843538 4.357517 0.000000 5.577975 5.654636 5.936057 5.182757 5.213925 4.751691 3.449053 6.038967 5.033606 5.076439 2.172952 3.918334 5.310039 1.095364 3.435108 2.179814 6.196742 6.916878 6.241987 5.649453 5.696635 2.479485 5.010869 0.000000 5.816149 5.692745 8.373233 6.746463 6.690231 4.769906 3.442096 4.939455 5.687694 5.619156 3.910808 2.173171 7.257076 3.434590 1.095424 2.177512 4.680905 6.039768 4.664227 7.435044 7.344769 5.006689 2.484036 4.343928 0.000000 6.419365 6.388960 7.990398 6.777176 6.755451 5.502534 3.940850 6.297894 6.130875 6.111524 3.440816 3.445448 7.117819 2.181209 2.180526 1.095332 6.212913 7.360559 6.233318 7.342087 7.305058 4.333277 4.336903 2.515242 2.512804 0.000000 0.8285892 0.4097032 0.3924753 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= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6324 LenP2D= 21808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.81D-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= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.004553542628 -758.585785406816 0.418768135812 -759.170889199086 -0.585103792270 -759.430259710201 -0.259370511115 -759.432491785820 -0.002232075619 -759.433791460710 -0.001299674890 -759.433885487792 -0.000094027082 -759.433920879978 -0.000035392186 -759.433926347467 -0.000005467489 -759.433906169060 0.000020178407 -759.433904532564 0.000001636496 -759.433906897481 -0.000002364917 -759.433906891712 0.000000005769 -759.433906928091 -0.000000036380 -759.433906931579 -0.000000003488 -759.433906931756 -0.000000000177 -759.433906931861 -0.000000000105 -759.433906931836 0.000000000025 -759.433906932 18 7.569485715717e+02 -3.967188248537e+03 1.353788384042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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. -4.50847382e-01 5.56022303e-02 2.38662844e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006707625 -0.001609190 -0.032137566 -0.007016913 -0.016970906 0.027407036 0.029046963 0.021168901 0.005534883 0.002165524 0.003734086 -0.008303044 0.002053609 -0.000535862 0.008979764 0.004168892 -0.020410221 -0.005574505 0.005735375 -0.004393561 -0.000928769 0.017659009 -0.021081021 -0.006232009 -0.005622063 -0.004787379 0.023219390 -0.005039174 0.007386761 -0.022148863 -0.001912754 0.014002522 0.003491840 -0.020654934 -0.005330306 0.000200416 -0.008099343 -0.006468720 -0.001488272 0.000928282 0.011654947 0.002339339 -0.008518218 -0.000480893 0.000190095 -0.012659985 0.005404487 0.001322083 -0.002333064 0.005766308 -0.001420623 0.005594733 -0.002709025 -0.000889811 -0.002363474 0.004415522 0.004367530 0.005186322 0.004880491 -0.004706883 0.005038987 0.002082205 0.006455429 0.007278298 0.002692727 0.000125043 0.007302151 -0.004517375 -0.001246475 -0.000298546 0.006347761 0.001247767 -0.005070470 -0.003509484 -0.000568438 -0.005861583 0.003267228 0.000764641 0.032137566 0.010034725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -759.447797336095 -759.448235865787 -0.000438529692 -759.448228084699 0.000007781088 -759.448239135975 -0.000011051276 -759.448269560020 -0.000030424045 -759.448267690077 0.000001869943 -759.448270242780 -0.000002552703 -759.448270214800 0.000000027981 -759.448270309090 -0.000000094290 -759.448270313566 -0.000000004476 -759.448270313702 -0.000000000136 -759.448270313720 -0.000000000018 -759.448270313713 0.000000000007 -759.448270314 13 7.559298354111e+02 -3.934518272492e+03 1.338080817646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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 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 -18.783072 -18.779880 -18.779761 -14.079598 -14.079518 -10.079341 -10.048277 -10.048231 -9.972632 -9.944422 -9.924288 -9.922265 -9.921849 -9.921446 -9.921047 -9.908709 -1.020784 -0.992893 -0.991243 -0.905777 -0.869222 -0.803461 -0.761468 -0.692966 -0.683007 -0.653792 -0.626840 -0.619441 -0.573298 -0.560245 -0.534894 -0.529343 -0.489539 -0.472007 -0.451930 -0.432170 -0.423876 -0.412981 -0.406807 -0.401015 -0.394893 -0.393067 -0.389413 -0.373355 -0.349531 -0.347591 -0.346220 -0.337615 -0.317863 -0.313774 -0.277881 -0.272750 -0.272146 -0.256712 -0.245055 -0.242096 -0.227053 -0.104031 -0.075341 -0.055887 -0.040197 -0.014581 0.036579 0.056426 0.069869 0.082841 0.084286 0.094893 0.112505 0.119717 0.124504 0.126406 0.134466 0.138652 0.144484 0.152653 0.154793 0.171785 0.178415 0.187612 0.200897 0.220243 0.222687 0.231879 0.243424 0.251432 0.263611 0.266120 0.273490 0.287403 0.288990 0.308887 0.317856 0.320748 0.322645 0.326836 0.352596 0.354861 0.360451 0.377213 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1.874721 1.499928 1.474994 1.484360 1.521518 1.040479 1.665495 1.302297 1.403684 1.365433 2.498467 1.269205 1.513460 2.435719 2.117885 1.246953 1.533629 1.282593 1.545115 1.366249 1.042325 1.508561 1.467349 2.046000 2.252122 2.363445 2.333354 1.601310 1.149251 2.157337 2.248990 1.967597 1.402203 1.768906 2.354278 1.429728 1.546245 1.446015 1.486344 1.605550 1.569798 1.323962 1.400263 2.456663 1.604419 1.431353 1.338958 1.939960 1.297280 1.623850 1.530996 1.211105 1.290152 1.012581 1.591898 1.771863 1.430257 1.330857 1.467043 1.534801 1.925852 1.322727 1.314161 2.029442 1.450990 1.285520 2.060040 1.770735 1.624044 1.622504 1.664982 1.779397 1.934264 2.151832 1.756979 2.828920 2.130462 2.269833 2.600122 2.689127 2.252803 2.113642 2.477671 2.448754 2.385689 2.391690 2.315769 2.113197 1.829819 1.910267 1.970211 2.361772 2.214210 2.201163 3.472676 2.106099 1.898349 2.415282 2.146639 2.455831 2.806688 2.517147 2.819555 2.746967 2.662576 2.713961 2.653924 2.502786 2.922881 2.655957 2.567515 2.666790 2.748855 2.929801 3.017786 2.968239 2.945563 2.843925 2.911312 2.922037 2.882748 2.675156 2.619897 2.741729 2.809714 2.752874 2.770045 2.726940 2.956041 2.765689 3.827873 3.050106 3.704584 3.173581 5.102904 5.066113 5.263143 57.405858 57.397910 57.397953 57.404796 57.406140 57.401974 57.403421 57.402471 57.392067 57.393400 57.383848 80.073440 80.076614 105.846630 105.842554 105.841396 7.559298354111D+02 PT1194.200S 2017-05-31T00:54:01.000+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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.177267 -0.179706 -0.205964 -0.361505 -0.358884 -0.097418 0.505596 -0.822564 0.165170 0.170347 -0.375439 -0.354974 0.150200 -0.251414 -0.271128 -0.237101 0.266025 0.235424 0.263388 0.368186 0.367851 0.233759 0.260232 0.234466 0.235347 0.237375 0.00000 -10.07934 -10.04828 -10.04823 -9.97263 -9.94442 -9.92429 -9.92226 -9.92185 -9.92145 -9.92105 -9.90871 -1.02078 -0.99289 -0.99124 -0.90578 -0.86922 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78307 -18.77988 -18.77976 -14.07960 -14.07952 -10.07934 -10.04828 -10.04823 -9.97263 -9.94442 -9.92429 -9.92226 -9.92185 -9.92145 -9.92105 -9.90871 -1.02078 -0.99289 -0.99124 -0.90578 -0.86922 -0.80346 -0.76147 -0.69297 -0.68301 -0.65379 -0.62684 -0.61944 -0.57330 -0.56025 -0.53489 -0.52934 -0.48954 -0.47201 -0.45193 -0.43217 -0.42388 -0.41298 -0.40681 -0.40101 -0.39489 -0.39307 -0.38941 -0.37335 -0.34953 -0.34759 -0.34622 -0.33762 -0.31786 -0.31377 -0.27788 -0.27275 -0.27215 -0.25671 -0.24506 -0.24210 -0.22705 -0.10403 -0.07534 -0.05589 -0.04020 -0.01458 0.03658 0.05643 0.06987 0.08284 0.08429 0.09489 0.11250 0.11972 0.12450 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85912 0.97854 0.85599 1.16719 1.14105 1.06240 0.39406 0.38962 0.20969 1.13254 0.85912 0.97837 0.85648 1.16396 1.07913 1.12761 0.39273 0.32395 0.27838 1.13254 0.85915 0.97870 0.84898 1.03126 1.04808 1.29421 0.28232 0.30876 0.43038 1.15918 0.83104 0.83158 0.72389 1.06153 1.07853 0.98434 0.25994 0.30398 0.14605 1.15918 0.83104 0.83169 0.72257 1.06195 1.06174 1.00104 0.25915 0.24018 0.20786 1.17431 0.81383 0.72303 0.61014 0.87074 0.89799 0.83953 0.08938 0.06702 0.00732 1.17442 0.81388 0.75268 0.41060 0.87190 0.90488 0.79417 -0.20661 -0.19718 0.20531 1.17421 0.81429 0.72303 0.74267 0.93865 0.83204 0.94873 0.25957 0.12588 0.20631 1.17458 0.81394 0.79086 0.27514 0.78834 0.78217 0.89504 0.10890 0.12238 0.06710 1.17458 0.81395 0.79089 0.27472 0.78619 0.78008 0.89875 0.10895 0.07638 0.10988 1.17436 0.81402 0.75127 0.54532 0.93804 0.90947 0.77362 0.15658 0.05580 0.23084 1.17438 0.81401 0.75227 0.57212 0.90912 0.94210 0.76519 0.01579 0.19980 0.23683 1.17446 0.81442 0.79598 0.13149 0.83080 0.82415 0.84912 0.10315 0.11517 0.20318 1.17441 0.81412 0.75551 0.53258 0.91220 0.93492 0.75850 -0.02985 0.15336 0.23680 1.17441 0.81410 0.75548 0.53528 0.93413 0.91373 0.75628 0.12714 -0.00342 0.22911 1.17442 0.81415 0.75655 0.54057 0.93400 0.91223 0.75556 0.09023 0.02608 0.23145 0.50694 0.23724 0.51022 0.25620 0.50717 0.23872 0.47946 0.15305 0.47955 0.15315 0.51766 0.25446 0.51752 0.22979 0.51543 0.25319 0.51547 0.25357 0.51522 0.25027 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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.190200 -0.192273 -0.214377 -0.380073 -0.376414 -0.093277 0.475968 -0.765376 0.181559 0.185637 -0.349332 -0.381585 0.158084 -0.242550 -0.236249 -0.235242 0.255814 0.233574 0.254105 0.367494 0.367294 0.227874 0.252689 0.231382 0.230959 0.234512 0.00000 -6.18111469e-01 1.06828092e-01 3.73817400e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5711 0.2715 0.0950 1.5972 -88.5045 -90.4584 -104.2415 -5.2767 -1.6339 3.3003 5.8970 3.9431 -9.8400 -5.2767 -1.6339 3.3003 -69.6041 6.5901 21.6524 -25.3605 -22.6523 -4.6342 22.3614 23.5885 -13.5158 -12.1906 -2467.3116 -927.0735 -819.6341 -129.9324 -37.7555 -40.6219 -1.9093 36.3628 -20.4113 -595.9460 -520.9675 -302.0281 -22.2071 -30.6438 32.5359 0 -759.4482703 5.805E-9 1.573E-4 4.384256,2.9315639,-7.3158199,-3.9230635,-1.2147567,2.4536944 C01 [X(C11H10N2O3)] -0.6181115 0.1068281 0.0373817 @ 0.000075317 -0.000097112 -0.000034818 -0.000061208 0.000072365 0.000082858 -0.000039430 0.000415902 0.000107389 -0.000207975 0.000142055 -0.000032495 -0.000288283 0.000195867 0.000138115 -0.000190936 -0.000260136 -0.000038070 -0.000055635 0.000008873 -0.000038574 -0.000108668 0.000198284 0.000066856 -0.000268923 0.000276930 -0.000065533 0.000062441 -0.000196662 -0.000018558 -0.000004379 -0.000117561 -0.000013842 0.000163838 0.000055969 0.000015349 0.000643460 -0.000718551 -0.000170876 0.000032082 0.000030542 0.000008375 0.000009278 0.000028656 0.000012524 -0.000089641 0.000012718 0.000005245 -0.000068689 0.000024331 -0.000037945 0.000118093 -0.000084541 -0.000023448 -0.000071476 -0.000001268 0.000038154 0.000083602 0.000091006 -0.000014053 0.000086209 0.000067977 0.000055463 0.000108658 0.000072281 0.000015130 0.000048734 -0.000170087 -0.000037201 0.000082344 0.000026157 0.000002671 -0.000022336 -0.000061430 -0.000014347 -0.000036478 -0.000012567 -0.000008370 208.12929999999994 AuxInfo=1/0/N:8,16,14,15,11,12,7,9,10,13,6,4,5,1,2,3/E:(3,4)(5,6)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:26O1O1O1NNCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s3s4s5;s11;s12;s14s15;s8;s8;s8;s4;s5;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000066160 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:8,16,14,15,11,12,7,9,10,13,6,4,5,1,2,3/E:(3,4)(5,6)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:26O1O1O1NNCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s3s4s5;s11;s12;s14s15;s8;s8;s8;s4;s5;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17918.inp" -scrdir="/scratch/" chk=000066160-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 000066160 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000715 0.000177 0.037491 0.010295 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.111125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.0593591285 180 424 180 57 57 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 26 26 26 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 0 208.12929999999994 AuxInfo=1/0/N:8,16,14,15,11,12,7,9,10,13,6,4,5,1,2,3/E:(3,4)(5,6)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:26O1O1O1NNCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s3s4s5;s11;s12;s14s15;s8;s8;s8;s4;s5;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.847866 0.000000 4.644590 4.644826 0.000000 2.310329 4.097880 2.337695 0.000000 4.099921 2.311023 2.337899 2.364314 0.000000 2.465518 2.466010 4.239118 2.520322 2.521145 0.000000 3.142239 3.133795 4.999472 3.391028 3.383188 1.561873 0.000000 2.897241 2.898031 5.465144 3.677593 3.681452 1.549600 2.601386 0.000000 1.254755 3.764742 3.660429 1.409752 2.852685 1.546703 2.498161 2.502666 0.000000 3.765881 1.254720 3.660050 2.851326 1.409719 1.547920 2.491236 2.505361 2.599745 0.000000 3.743935 3.812683 4.633366 3.424233 3.453708 2.579193 1.420247 3.918120 3.029130 3.072414 0.000000 3.941669 3.844386 6.407219 4.711607 4.668811 2.598079 1.414713 2.926703 3.621002 3.563656 2.440578 0.000000 3.635470 3.634683 1.255358 1.406444 1.406089 2.985037 3.836321 4.230388 2.526960 2.526008 3.685689 5.227327 0.000000 4.868910 4.910306 5.817318 4.745486 4.758038 3.885021 2.460269 5.060303 4.343868 4.366227 1.410530 2.822993 4.992031 0.000000 5.022301 4.934523 7.308990 5.743666 5.701216 3.896889 2.454279 4.338298 4.775091 4.724310 2.815402 1.413211 6.217450 2.439796 0.000000 5.420496 5.393118 7.065397 5.765210 5.745478 4.407214 2.845520 5.235197 5.075054 5.057216 2.447250 2.452453 6.127619 1.413321 1.412078 0.000000 2.624312 3.945261 6.132092 4.077253 4.569517 2.186824 2.852773 1.101017 2.719727 3.473028 4.185703 2.872845 4.904998 5.186922 4.199648 5.198296 0.000000 3.119724 3.153811 5.341887 3.703514 3.723882 2.190972 3.550739 1.103613 2.744835 2.768696 4.752341 4.023420 4.191920 5.995341 5.436293 6.285745 1.783293 0.000000 3.953392 2.598850 6.113927 4.558454 4.059046 2.187285 2.869370 1.101007 3.471246 2.702118 4.224168 2.859108 4.888481 5.223663 4.197236 5.218425 1.810847 1.782205 0.000000 2.507332 5.117955 2.532148 1.025614 3.280882 3.445068 4.209890 4.490474 2.083264 3.874850 4.116742 5.483176 2.067605 5.326035 6.440590 6.381648 4.732206 4.445722 5.447454 0.000000 5.120535 2.509305 2.532607 3.280988 1.025549 3.445932 4.197747 4.496443 3.876407 2.083604 4.157432 5.418089 2.067274 5.343274 6.373166 6.348646 5.458283 4.476332 4.711755 4.108049 0.000000 3.750913 3.892872 3.661399 2.800032 2.884741 2.782554 2.191885 4.298150 2.877283 2.974171 1.096059 3.441421 2.865923 2.161980 3.911265 3.430850 4.684342 4.938569 4.733937 3.432618 3.550425 0.000000 4.097080 3.946326 6.954833 5.151747 5.092609 2.812522 2.182703 2.520606 3.912224 3.828284 3.438256 1.092665 5.722123 3.915507 2.166133 3.434305 2.322801 3.601049 2.266683 5.933576 5.843539 4.357518 0.000000 5.577974 5.654636 5.936057 5.182757 5.213925 4.751692 3.449053 6.038967 5.033607 5.076440 2.172952 3.918334 5.310040 1.095364 3.435108 2.179814 6.196743 6.916878 6.241988 5.649453 5.696636 2.479486 5.010869 0.000000 5.816149 5.692745 8.373233 6.746463 6.690231 4.769906 3.442097 4.939455 5.687694 5.619156 3.910808 2.173171 7.257076 3.434590 1.095424 2.177512 4.680904 6.039768 4.664226 7.435044 7.344770 5.006690 2.484036 4.343928 0.000000 6.419364 6.388960 7.990398 6.777176 6.755451 5.502534 3.940850 6.297894 6.130875 6.111524 3.440816 3.445448 7.117819 2.181208 2.180526 1.095331 6.212913 7.360559 6.233318 7.342086 7.305058 4.333277 4.336903 2.515241 2.512805 0.000000 C11H10N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:8,16,14,15,11,12,7,9,10,13,6,4,5,1,2,3/E:(3,4)(5,6)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:26O1O1O1NNCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s3s4s5;s11;s12;s14s15;s8;s8;s8;s4;s5;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8285892 0.4097032 0.3924753 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= 6786 NPrTT= 35346 LenC2= 6324 LenP2D= 21808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.81D-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= 178 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.018640554399 -758.470065296696 0.548575257704 -759.110874461739 -0.640809165043 -759.445177493351 -0.334303031612 -759.445239537716 -0.000062044365 -759.447842755218 -0.002603217503 -759.448151549760 -0.000308794542 -759.448240215848 -0.000088666088 -759.448250017822 -0.000009801974 -759.448251432836 -0.000001415014 -759.448251997490 -0.000000564654 -759.448252181863 -0.000000184373 -759.448252157775 0.000000024089 -759.448252304204 -0.000000146429 -759.448252329775 -0.000000025571 -759.448252330791 -0.000000001016 -759.448252330802 -0.000000000011 -759.448252330817 -0.000000000015 -759.448252330829 -0.000000000013 -759.448252331 19 7.559299500260e+02 -3.934518480335e+03 1.338080918850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 2.99D+02 7.61D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 9.43D+01 2.12D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 4.82D-01 1.12D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 4.56D-04 4.30D-03. 62 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 1.92D-07 7.99D-05. 10 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 8.14D-12 3.24D-07. 3 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 1.48D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.263 -12.954 134.795 0.257 -0.119 103.099 301.526 -56.345 279.423 0.360 -1.120 203.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496.900S 2017-05-31T01:00:48.000+02:00 -18.78307 -18.77988 -18.77975 -14.07960 -14.07950 -10.07934 -10.04826 -10.04823 -9.97262 -9.94442 -9.92429 -9.92228 -9.92186 -9.92145 -9.92105 -9.90870 -1.02078 -0.99289 -0.99124 -0.90577 -0.86922 -0.80347 -0.76147 -0.69297 -0.68301 -0.65379 -0.62684 -0.61944 -0.57330 -0.56025 -0.53489 -0.52934 -0.48955 -0.47200 -0.45193 -0.43217 -0.42388 -0.41298 -0.40681 -0.40101 -0.39489 -0.39306 -0.38941 -0.37335 -0.34953 -0.34759 -0.34622 -0.33762 -0.31787 -0.31378 -0.27788 -0.27275 -0.27214 -0.25671 -0.24506 -0.24210 -0.22705 -0.10402 -0.07534 -0.05589 -0.04020 -0.01458 0.03658 0.05643 0.06987 0.08285 0.08428 0.09489 0.11250 0.11971 0.12451 0.12641 0.13446 0.13866 0.14448 0.15265 0.15477 0.17179 0.17842 0.18761 0.20088 0.22025 0.22268 0.23187 0.24343 0.25142 0.26362 0.26614 0.27350 0.28741 0.28899 0.30886 0.31788 0.32073 0.32262 0.32683 0.35258 0.35486 0.36044 0.37719 0.37892 0.38053 0.40611 0.40683 0.41697 0.42090 0.42160 0.42857 0.44294 0.45475 0.46315 0.48483 0.48608 0.49912 0.50948 0.51246 0.52540 0.54817 0.55737 0.56268 0.58080 0.61060 0.61519 0.63402 0.65496 0.67797 0.68717 0.71109 0.73065 0.74431 0.76837 0.78014 0.78874 0.80844 0.81132 0.82975 0.84715 0.84928 0.86064 0.87673 0.89748 0.93248 0.94534 0.95686 0.96064 0.98893 1.03561 1.04253 1.09765 1.11414 1.12062 1.15285 1.15599 1.16823 1.19532 1.26217 1.32926 1.37442 1.42197 1.44002 1.48754 1.61054 1.69876 1.72333 22.26927 22.33294 22.45244 22.46891 22.54240 22.56669 22.58307 22.63944 22.66679 22.68037 22.77004 31.43857 31.44376 41.49669 41.52171 41.54392 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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.190267 -0.192308 -0.214396 -0.380047 -0.376406 -0.093335 0.475786 -0.765399 0.181729 0.185770 -0.349341 -0.381692 0.158087 -0.242549 -0.236206 -0.235275 0.255790 0.233563 0.254091 0.367487 0.367276 0.227954 0.252783 0.231408 0.230963 0.234534 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 O O O N N C C C C C C C C C C C -0.190267 -0.192308 -0.214396 -0.012560 -0.009130 -0.093335 0.475786 -0.021955 0.181729 0.185770 -0.121387 -0.128910 0.158087 -0.011140 -0.005243 -0.000741 0.00000 -6.16662661e-01 -1.21780449e-01 -1.12719720e-02 1.66263393e+02 -1.29536895e+01 1.34795478e+02 2.56659134e-01 -1.18642650e-01 1.03099127e+02 -17.4387 -8.9222 -7.6928 -0.0010 -0.0009 -0.0007 4.6766 39.0668 80.9974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.8850 39.0231 80.9941 134.8938 137.5258 176.5546 220.3282 259.5913 282.3133 288.7065 293.1159 356.9880 373.8678 399.6965 435.2859 478.1965 491.8051 512.5500 602.8250 615.5911 631.8926 656.4532 678.1898 699.9535 703.7138 717.3378 747.8515 774.6998 789.1943 845.1815 858.5130 875.2352 926.1949 975.4236 989.1008 991.7379 998.9651 1024.8446 1069.6667 1079.6298 1121.7553 1130.3820 1174.6871 1178.9011 1200.9115 1216.2920 1292.0636 1327.1075 1361.7409 1374.1214 1377.9658 1379.3108 1387.9423 1434.7302 1473.5780 1481.9234 1485.9328 1592.8716 1606.9636 1621.7966 1659.3121 1676.5073 3011.1383 3105.8158 3128.0483 3133.2891 3136.2753 3148.8016 3164.4610 3178.1067 3517.3577 3519.3164 3.8851 10.0205 6.6072 9.1093 5.9530 7.1313 3.2895 4.5256 1.4880 1.9924 3.1637 11.8354 10.1347 2.7646 5.9172 9.3878 3.6216 6.0001 8.6581 6.4961 4.2414 2.5409 2.5682 1.6571 6.9480 6.0182 1.7012 2.0714 1.6640 1.2621 3.3202 1.9790 1.5167 1.3938 4.3353 4.7447 1.3248 2.6941 2.4635 1.7304 2.5583 2.5294 1.7421 1.4967 1.1220 5.9359 3.8865 1.4335 10.5705 1.8723 1.4221 6.0908 1.3192 2.1670 1.1165 1.8196 1.0987 6.0435 6.0605 7.1148 9.1678 5.3589 1.0357 1.0988 1.0853 1.1027 1.0880 1.0936 1.0976 1.0969 1.0757 1.0781 0.0005 0.0090 0.0255 0.0977 0.0663 0.1310 0.0941 0.1797 0.0699 0.0978 0.1602 0.8887 0.8346 0.2602 0.6606 1.2648 0.5161 0.9287 1.8538 1.4504 0.9978 0.6451 0.6959 0.4783 2.0272 1.8246 0.5606 0.7325 0.6106 0.5312 1.4418 0.8932 0.7666 0.7813 2.4989 2.7495 0.7790 1.6672 1.6607 1.1884 1.8967 1.9042 1.4163 1.2256 0.9534 5.1738 3.8227 1.4875 11.5488 2.0830 1.5910 6.8273 1.4973 2.6282 1.4285 2.3544 1.4293 9.0344 9.2209 11.0257 14.8721 8.8744 5.5328 6.2446 6.2564 6.3781 6.3053 6.3883 6.4760 6.5275 7.8410 7.8671 0.1160 0.8510 0.3744 7.0751 0.8894 3.3368 0.8777 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