Gaussian 09 GINC-KIMIK2062 CBGUSER 000145766 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:12,9,11,8,10,5,6,7,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s4s5;s5;s6;s3s8;s7;s9s11;s8;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1875.inp" -scrdir="/scratch/" chk=000145766.chk nprocshared=4 mem=3GB #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 000145766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 5 6 7 8 8 9 9 10 11 11 12 4 4 6 10 14 7 6 7 8 9 11 10 13 12 15 16 12 17 18 1.2557 1.2556 1.3767 1.3691 1.0106 1.4181 1.3965 1.4092 1.423 1.3993 1.3995 1.3759 1.08 1.3978 1.0849 1.0808 1.3936 1.0877 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 1 1 2 6 6 7 3 3 5 4 4 5 5 5 10 6 6 12 3 3 8 7 7 12 9 9 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 14 14 2 7 7 7 8 8 5 9 9 5 11 11 10 13 13 12 15 15 8 16 16 12 17 17 11 18 18 110.1711 124.8688 124.9601 121.8737 119.0571 119.0692 118.7665 107.0667 134.1667 107.1181 130.2191 122.6628 119.7124 121.0905 119.1971 107.7151 129.3684 122.9165 117.5624 121.4668 120.9708 107.929 120.6076 131.4634 120.7847 121.3525 117.8628 121.0264 119.385 119.5886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 14 6 6 14 14 1 1 2 2 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 13 13 6 6 15 15 7 7 17 17 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 6 6 10 10 10 10 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 5 9 5 9 8 16 8 16 5 11 5 11 3 9 3 9 4 11 4 11 10 13 10 13 12 15 12 15 12 17 12 17 3 16 3 16 11 18 11 18 9 18 9 18 0.0097 -179.9855 -179.9976 0.0071 -0.0029 179.9902 -179.9955 -0.0024 -179.9789 0.0022 0.0025 179.9836 -179.9907 0.005 -0.0125 179.9832 179.958 -0.0234 -0.013 -179.9944 0.0109 -179.9943 179.9843 -0.0209 -179.983 -0.0046 0.0224 -179.9991 -179.9668 0.025 0.0144 -179.9938 -0.005 -179.9971 179.9998 0.0077 -0.0317 179.9886 179.9897 0.01 0.0139 179.9936 -179.9782 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3399 LenP2D= 12399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.50D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01453 0.01861 0.01936 0.02004 0.02036 0.02050 0.02084 0.02104 0.02108 0.02129 0.02134 0.02150 0.02159 0.02285 0.09705 0.11676 0.15877 0.16000 0.16001 0.16014 0.16016 0.21954 0.22096 0.23528 0.23909 0.24774 0.24998 0.25719 0.34821 0.35120 0.35289 0.35486 0.35940 0.36784 0.38774 0.39785 0.41452 0.42702 0.44678 0.45623 0.45837 0.46038 0.47151 0.48714 0.49631 0.50589 0.71021 0.80801 RFO step: Lambda=-6.05237004D-07. 1 2 0.00018924 0.00000003 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.44859 2.44928 2.64444 2.64214 1.92318 2.78070 2.73292 2.69249 2.72529 2.66153 2.66561 2.63891 2.04988 2.66969 2.07006 2.05677 2.67691 2.06532 2.06800 1.90527 2.18558 2.19234 2.15199 2.06921 2.06199 2.03621 1.87275 2.37423 1.86696 2.26627 2.14996 2.10759 2.06428 2.11131 1.86666 2.20316 2.21336 2.05560 2.12163 2.10595 1.91313 2.11340 2.25665 2.09977 2.06883 2.11458 2.11352 2.08849 2.08118 0.00000 3.14159 -3.14158 0.00001 0.00001 3.14159 3.14158 -0.00002 3.14157 -0.00003 0.00011 -3.14149 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14158 -0.00001 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00050 -0.00027 0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00007 0.00020 0.00003 0.00009 -0.00002 -0.00001 0.00009 0.00001 0.00004 -0.00003 0.00001 0.00001 0.00012 -0.00005 -0.00007 0.00007 0.00000 -0.00006 -0.00002 -0.00003 0.00005 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 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 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00005 -0.00007 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00006 0.00009 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 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 -0.00069 -0.00037 0.00003 -0.00010 -0.00007 0.00005 0.00006 0.00016 0.00050 0.00004 0.00018 -0.00006 -0.00004 0.00018 0.00002 0.00011 -0.00010 0.00003 0.00003 0.00047 -0.00015 -0.00032 0.00024 -0.00006 -0.00018 -0.00010 -0.00012 0.00022 -0.00021 0.00010 0.00012 0.00011 -0.00005 -0.00006 0.00018 -0.00030 0.00012 0.00000 0.00004 -0.00005 -0.00032 0.00017 0.00015 0.00016 -0.00008 -0.00007 -0.00012 -0.00023 0.00034 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00073 -0.00041 0.00001 -0.00011 -0.00007 0.00003 0.00007 0.00015 0.00050 0.00005 0.00020 -0.00005 -0.00003 0.00018 0.00002 0.00010 -0.00009 0.00002 0.00002 0.00045 -0.00014 -0.00031 0.00028 -0.00002 -0.00026 -0.00008 -0.00011 0.00019 -0.00020 0.00008 0.00012 0.00005 0.00004 -0.00009 0.00015 -0.00028 0.00013 -0.00001 0.00005 -0.00004 -0.00028 0.00014 0.00015 0.00017 -0.00008 -0.00009 -0.00011 -0.00026 0.00037 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 2.44787 2.44887 2.64445 2.64203 1.92311 2.78073 2.73299 2.69264 2.72579 2.66158 2.66581 2.63886 2.04985 2.66987 2.07008 2.05688 2.67682 2.06534 2.06802 1.90572 2.18544 2.19203 2.15226 2.06919 2.06173 2.03613 1.87264 2.37442 1.86676 2.26635 2.15007 2.10765 2.06432 2.11122 1.86681 2.20288 2.21349 2.05560 2.12168 2.10591 1.91285 2.11354 2.25680 2.09994 2.06875 2.11449 2.11341 2.08823 2.08155 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 3.14159 0.00000 0.00006 -3.14154 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 -0.00001 3.14159 3.14158 -0.00001 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000503 0.000069 0.000749 0.000189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.287340e-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 1 2 3 3 3 4 5 5 5 6 7 8 8 9 9 10 11 11 12 4 4 6 10 14 7 6 7 8 9 11 10 13 12 15 16 12 17 18 1.2957 1.2961 1.3994 1.3982 1.0177 1.4715 1.4462 1.4248 1.4422 1.4084 1.4106 1.3965 1.0847 1.4127 1.0954 1.0884 1.4166 1.0929 1.0943 -DE/DX = -0.0005|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 10 1 1 2 6 6 7 3 3 5 4 4 5 5 5 10 6 6 12 3 3 8 7 7 12 9 9 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 14 14 2 7 7 7 8 8 5 9 9 5 11 11 10 13 13 12 15 15 8 16 16 12 17 17 11 18 18 109.1641 125.2243 125.6116 123.2997 118.5569 118.1433 116.666 107.3005 136.0335 106.969 129.8475 123.1836 120.7562 118.2745 120.9692 106.952 126.232 126.816 117.7773 121.5607 120.662 109.6145 121.0891 129.2964 120.3082 118.5353 121.1566 121.0957 119.6615 119.2428 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 10 14 14 6 6 14 14 1 1 2 2 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 13 13 6 6 15 15 7 7 17 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 6 6 6 6 10 10 10 10 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 5 9 5 9 8 16 8 16 5 11 5 11 3 9 3 9 4 11 4 11 10 13 10 13 12 15 12 15 12 17 12 17 3 16 3 16 11 18 11 18 9 18 9 -0.0002 -180.0 -179.9993 0.0008 0.0003 179.9998 179.9994 -0.001 179.9984 -0.0016 0.0061 -179.994 -179.9995 0.0004 0.0 -180.0001 179.9997 -0.0003 0.0003 180.0004 0.0001 180.0003 179.9995 -0.0003 179.9996 -0.0006 -0.0002 179.9996 -179.9999 -0.0002 0.0 -180.0002 -0.0003 -179.9998 -180.0004 0.0001 -0.0001 180.0001 180.0001 0.0003 0.0001 -180.0001 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:12,9,11,8,10,5,6,7,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s4s5;s5;s6;s3s8;s7;s9s11;s8;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.195157 0.000000 5.806239 4.763920 0.000000 1.255749 1.255629 4.671194 0.000000 3.580953 2.729527 2.230991 2.444923 0.000000 4.720165 4.124167 1.376743 3.712390 1.396464 0.000000 2.305988 2.306030 3.557726 1.418072 1.409182 2.414529 0.000000 4.363586 2.768801 2.219761 3.110649 1.422957 2.267441 2.608610 0.000000 4.983125 4.978589 2.518176 4.248443 2.453001 1.399267 2.830378 3.611643 0.000000 5.649328 4.144527 1.369082 4.412948 2.260417 2.251601 3.655327 1.375926 3.621430 0.000000 2.752513 3.583085 4.121539 2.453422 2.422516 2.763929 1.399523 3.812530 2.429817 4.612638 0.000000 4.145326 4.734315 3.722918 3.729672 2.800415 2.392001 2.428449 4.194048 1.397759 4.597193 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13266 0.85891 0.98329 0.91839 0.99806 1.27543 1.05173 0.23795 0.38819 0.36879 1.13265 0.85892 0.98260 0.92036 1.38169 0.89920 1.04856 0.44005 0.17209 0.37275 1.15908 0.83115 0.83083 0.69910 1.00410 0.99203 1.15429 0.15452 0.10252 0.45337 1.15952 0.83051 0.89661 0.58652 1.00780 0.97895 0.98639 0.13656 0.09241 0.30674 1.17422 0.81388 0.75622 0.39365 0.92298 0.92967 0.81702 -0.05666 -0.09753 0.22044 1.17424 0.81392 0.76282 0.27334 0.85724 0.93806 0.84193 -0.03179 -0.09796 0.20075 1.17425 0.81387 0.76378 0.33155 0.84257 0.91878 0.86472 -0.07796 -0.10505 0.21398 1.17428 0.81409 0.74781 0.51720 0.90947 0.93482 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AuxInfo=1/0/N:12,9,11,8,10,5,6,7,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s4s5;s5;s6;s3s8;s7;s9s11;s8;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.280982 0.000000 5.951056 4.927133 0.000000 1.295738 1.296104 4.803746 0.000000 3.678461 2.812633 2.287146 2.517863 0.000000 4.823850 4.254020 1.399377 3.811285 1.446198 0.000000 2.380562 2.375774 3.611274 1.471480 1.424803 2.443574 0.000000 4.515126 2.892500 2.283809 3.226052 1.442159 2.326324 2.658523 0.000000 5.052661 5.095093 2.543152 4.328827 2.510933 1.408423 2.858060 3.678632 0.000000 5.799534 4.288875 1.398160 4.534625 2.281293 2.279842 3.697281 1.396454 3.659454 0.000000 2.761038 3.641017 4.181870 2.474155 2.467428 2.800921 1.410582 3.880030 2.463661 4.667606 0.000000 4.177598 4.826230 3.766234 3.783004 2.858623 2.415380 2.452173 4.267602 1.412737 4.647189 1.416562 0.000000 4.448263 2.418273 3.332503 3.174782 2.259597 3.377210 3.110900 1.084749 4.683769 2.223116 4.478033 5.106849 0.000000 6.901465 5.944723 1.017705 5.788077 3.271858 2.153328 4.534661 3.262037 2.899602 2.155845 4.930516 4.270556 4.276640 0.000000 6.120468 6.171565 2.881868 5.424120 3.505273 2.190585 3.953481 4.513123 1.095430 4.201306 3.457082 2.184998 5.567664 2.847608 0.000000 6.760159 5.055156 2.170491 5.474299 3.349279 3.306701 4.750423 2.249419 4.640755 1.088396 5.755187 5.705335 2.735928 2.554919 5.051647 0.000000 2.388921 3.939884 5.272084 2.651052 3.444873 3.893775 2.158033 4.796610 3.457472 5.698033 1.092919 2.191602 5.252334 6.021056 4.365682 6.780534 0.000000 4.809201 5.779307 4.693814 4.645711 3.952818 3.412142 3.436871 5.359865 2.173377 5.680629 2.172281 1.094338 6.198426 5.057894 2.512951 6.718838 2.516689 0.000000 1.5761333 0.8732334 0.5619135 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3385 LenP2D= 12306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.80D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -567.311869042462 -567.419533837024 -0.107664794562 -567.587886046788 -0.168352209764 -567.599166913194 -0.011280866405 -567.601146643432 -0.001979730238 -567.607671057439 -0.006524414007 -567.609232137391 -0.001561079952 -567.609312071895 -0.000079934503 -567.609317784748 -0.000005712853 -567.609376696933 -0.000058912186 -567.609376722292 -0.000000025359 -567.609376814886 -0.000000092594 -567.609376841286 -0.000000026399 -567.609376859786 -0.000000018500 -567.609376862407 -0.000000002621 -567.609376862615 -0.000000000208 -567.609376862609 0.000000000006 -567.609376862609 0.000000000000 -567.609376863 18 5.659557731650e+02 -2.650418581718e+03 8.546006526712e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93512437e+00 8.87243102e-01 -1.50865925e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.044953374 0.030332851 -0.000000781 -0.007840558 -0.052021025 -0.000006482 -0.029034931 0.014376098 0.000021163 -0.001804560 0.007645897 0.000011813 0.023894836 -0.019645994 0.000021110 -0.015423127 0.023609740 -0.000001287 -0.019827913 0.014441398 -0.000008893 0.011222789 -0.028106756 -0.000020167 -0.007595273 0.000949520 -0.000042892 -0.007199309 -0.008724287 0.000004696 0.018094259 0.002724413 -0.000009982 -0.009685392 0.010316791 0.000029348 0.006209352 0.000999138 -0.000001097 -0.006024595 0.002881273 0.000002601 -0.005917591 0.004320812 0.000007840 -0.000974586 -0.005523428 -0.000004869 0.006130575 -0.003443789 -0.000000898 0.000822651 0.004867348 -0.000001222 0.052021025 0.014307820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -567.621238475028 -567.622096654732 -0.000858179703 -567.622084384307 0.000012270425 -567.622088057261 -0.000003672955 -567.622097182238 -0.000009124977 -567.622108875990 -0.000011693752 -567.622151778938 -0.000042902947 -567.622151891710 -0.000000112772 -567.622151835317 0.000000056393 -567.622151888511 -0.000000053194 -567.622151907284 -0.000000018773 -567.622151907747 -0.000000000463 -567.622151907812 -0.000000000065 -567.622151907827 -0.000000000014 -567.622151908 14 5.650579581408e+02 -2.624154277694e+03 8.420734235960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 O O O O O O O O O O O O O O O O O O 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 -18.784904 -18.784123 -14.196702 -14.069977 -9.969081 -9.967299 -9.959159 -9.938767 -9.937016 -9.928888 -9.928022 -9.911894 -1.092574 -0.936386 -0.924616 -0.803630 -0.743970 -0.721979 -0.686378 -0.634464 -0.581328 -0.564715 -0.550566 -0.497891 -0.467386 -0.454403 -0.450117 -0.448235 -0.431773 -0.413861 -0.398268 -0.385080 -0.375728 -0.346011 -0.341988 -0.322734 -0.274942 -0.254001 -0.242997 -0.229748 -0.223474 -0.210925 -0.127402 -0.055937 -0.032321 0.003104 0.030948 0.068444 0.093519 0.097632 0.100461 0.123947 0.135522 0.136879 0.148753 0.167524 0.172237 0.194286 0.197847 0.217781 0.232738 0.244397 0.249618 0.280924 0.284767 0.306655 0.311418 0.317582 0.327267 0.333361 0.336037 0.348147 0.362800 0.363022 0.364345 0.384792 0.403305 0.403392 0.409499 0.425169 0.439938 0.487111 0.494105 0.494973 0.531568 0.537857 0.562815 0.569015 0.573237 0.590756 0.601955 0.630658 0.663856 0.683820 0.689170 0.696938 0.730161 0.745061 0.788224 0.795803 0.829531 0.869712 0.892118 0.930826 0.940414 0.960260 0.977551 1.013094 1.081028 1.103161 1.128208 1.145728 1.179403 1.245614 1.313071 1.399986 1.419068 1.456560 1.569434 1.762322 22.242405 22.472376 22.537888 22.564890 22.632941 22.645670 22.702667 22.757866 31.360566 31.467870 41.465421 41.570185 29.116883 29.116961 22.046953 22.045155 15.954058 15.954181 15.956488 15.955266 15.953343 15.956108 15.954564 15.954736 2.487606 2.811837 1.831464 1.641528 1.689867 1.826761 1.726986 1.908102 1.606486 1.566083 1.544579 2.031270 1.766076 1.678470 1.457712 1.645168 1.929569 1.832238 1.156434 1.486171 1.386127 1.488296 1.483664 1.183563 1.240538 2.401926 2.383921 1.357983 2.589784 1.424072 2.333427 1.765406 1.743419 1.569924 1.276245 2.564526 1.356340 1.747455 1.916998 1.516986 1.504023 1.474163 1.491064 1.991510 1.628664 2.164477 1.402611 1.408343 1.683915 1.956302 1.261567 2.109089 1.303910 1.405107 2.309963 1.426246 2.278859 1.723895 1.442144 1.523102 1.483177 2.180700 1.864339 1.806557 2.049586 1.525036 2.538065 1.529500 2.120325 2.254551 2.232350 1.824697 2.419615 1.806273 2.171942 2.586635 2.023706 2.564495 3.084141 2.848374 2.497514 2.465302 2.653762 2.391772 2.374996 2.311057 2.545599 2.929078 2.397270 2.677485 2.690216 2.945739 2.906213 2.678921 2.866084 2.903693 2.652031 2.935962 2.765005 2.630847 2.716118 2.735995 3.131290 3.651290 3.111884 3.722830 4.855588 5.350692 57.411925 57.400411 57.409300 57.409043 57.400055 57.399011 57.391392 57.381222 80.066550 80.072792 105.851823 105.838293 5.650579581408D+02 PT540.500S 2017-07-21T12:56:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.213390 -0.208850 -0.380987 0.017994 0.126106 0.267445 0.259513 -0.329762 -0.371807 -0.248033 -0.402863 -0.164504 0.302939 0.314911 0.243672 0.263978 0.284128 0.239509 0.00000 -9.96730 -9.95916 -9.93877 -9.93702 -9.92889 -9.92802 -9.91189 -1.09257 -0.93639 -0.92462 -0.80363 -0.74397 -0.72198 -0.68638 -0.63446 -0.58133 -0.56471 -0.55057 -0.49789 -0.46739 -0.45440 -0.45012 -0.44824 -0.43177 -0.41386 -0.39827 -0.38508 -0.37573 -0.34601 -0.34199 -0.32273 -0.27494 -0.25400 -0.24300 -0.22975 -0.22347 -0.21093 -0.12740 -0.05594 -0.03232 0.00310 0.03095 0.06844 0.09352 0.09763 0.10046 0.12395 0.13552 0.13688 0.14875 0.16752 0.17224 0.19429 0.19785 0.21778 0.23274 0.24440 0.24962 0.28092 0.28477 0.30666 0.31142 0.31758 0.32727 0.33336 0.33604 0.34815 0.36280 0.36302 0.36435 0.38479 0.40331 0.40339 0.40950 0.42517 0.43994 0.48711 0.49411 0.49497 0.53157 0.53786 0.56281 0.56902 0.57324 0.59076 0.60196 0.63066 0.66386 0.68382 0.68917 0.69694 0.73016 0.74506 0.78822 0.79580 0.82953 0.86971 0.89212 0.93083 0.94041 0.96026 0.97755 1.01309 1.08103 1.10316 1.12821 1.14573 1.17940 1.24561 1.31307 1.39999 1.41907 1.45656 1.56943 1.76232 22.24241 22.47238 22.53789 22.56489 22.63294 22.64567 22.70267 22.75787 31.36057 31.46787 41.46542 41.57018 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78490 -18.78412 -14.19670 -14.06998 -9.96908 -9.96730 -9.95916 -9.93877 -9.93702 -9.92889 -9.92802 -9.91189 -1.09257 -0.93639 -0.92462 -0.80363 -0.74397 -0.72198 -0.68638 -0.63446 -0.58133 -0.56471 -0.55057 -0.49789 -0.46739 -0.45440 -0.45012 -0.44824 -0.43177 -0.41386 -0.39827 -0.38508 -0.37573 -0.34601 -0.34199 -0.32273 -0.27494 -0.25400 -0.24300 -0.22975 -0.22347 -0.21093 -0.12740 -0.05594 -0.03232 0.00310 0.03095 0.06844 0.09352 0.09763 0.10046 0.12395 0.13552 0.13688 0.14875 0.16752 0.17224 0.19429 0.19785 0.21778 0.23274 0.24440 0.24962 0.28092 0.28477 0.30666 0.31142 0.31758 0.32727 0.33336 0.33604 0.34815 0.36280 0.36302 0.36435 0.38479 0.40331 0.40339 0.40950 0.42517 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13275 0.85884 0.98958 0.93006 0.99793 1.23931 1.05054 0.25825 0.38490 0.37849 1.13275 0.85885 0.98887 0.93110 1.37500 0.87086 1.04440 0.45346 0.18260 0.38101 1.15912 0.83116 0.82786 0.72410 0.99444 0.97810 1.15050 0.16117 0.12429 0.45930 1.15966 0.83047 0.89341 0.65146 0.98662 0.95615 0.96555 0.14013 0.08846 0.31491 1.17430 0.81394 0.75396 0.43561 0.90313 0.91578 0.80761 -0.07562 -0.10652 0.22443 1.17433 0.81398 0.76109 0.32281 0.83591 0.92699 0.83211 -0.03423 -0.10774 0.20830 1.17435 0.81388 0.76171 0.39184 0.81653 0.90885 0.85557 -0.09968 -0.11354 0.22273 1.17432 0.81414 0.74829 0.53375 0.90212 0.92422 0.80706 0.04056 0.13679 0.24501 1.17436 0.81414 0.75188 0.53648 0.94086 0.91166 0.76818 0.15439 0.06539 0.24254 1.17442 0.81419 0.76366 0.46958 0.94199 0.83088 0.80381 0.11218 0.07105 0.24605 1.17437 0.81406 0.75428 0.56684 0.96114 0.90481 0.74984 0.14610 0.10481 0.22279 1.17439 0.81419 0.75373 0.52883 0.89939 0.94300 0.76837 -0.07659 0.12158 0.25090 0.50651 0.19147 0.49188 0.19136 0.51332 0.24728 0.51189 0.22565 0.50653 0.20994 0.51417 0.25039 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.220657 -0.218896 -0.410053 0.013184 0.153364 0.266456 0.267758 -0.326267 -0.359881 -0.227816 -0.399026 -0.177791 0.302021 0.316760 0.239406 0.262464 0.283529 0.235444 0.00000 -2.96471277e+00 8.31671024e-01 3.30247733e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5355 2.1139 0.0008 7.8264 -64.8941 -61.9734 -71.7327 5.3822 0.0001 -0.0005 1.3060 4.2267 -5.5326 5.3822 0.0001 -0.0005 -108.4443 12.2667 0.0000 -16.5995 5.3550 0.0121 9.5443 -3.2274 0.0036 -0.0024 -1355.5133 -810.7376 -73.8446 29.1809 0.0555 27.5563 -0.0160 0.0589 -0.0183 -361.4594 -257.4295 -183.0668 -0.0107 0.0189 -8.9617 0 -567.6221519 7.158E-9 1.185E-4 0.9709497,3.1424165,-4.1133662,4.0015406,0.0001069,-0.0003457 C01 [X(C8H6N2O2)] -2.9647128 0.831671 0.0003302 @ -0.000448182 -0.000231373 0.000005879 -0.000039195 0.000272607 0.000006236 0.000115379 -0.000055191 -0.000000717 0.000523782 -0.000043445 -0.000017155 0.000066936 0.000096831 0.000000906 -0.000043819 0.000096781 -0.000000138 0.000046339 -0.000053404 0.000004071 -0.000146168 -0.000158452 -0.000000160 -0.000073071 -0.000014367 -0.000000234 -0.000067314 -0.000017591 0.000000767 -0.000085602 0.000058886 0.000001263 0.000171425 0.000046244 -0.000000176 0.000013912 0.000022453 -0.000000308 0.000024490 -0.000018590 0.000000064 -0.000003983 0.000012046 0.000000262 -0.000028189 -0.000033903 -0.000000135 0.000011212 0.000005359 -0.000000220 -0.000037954 0.000015109 -0.000000206 156.09779999999995 AuxInfo=1/0/N:12,9,11,8,10,5,6,7,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s4s5;s5;s6;s3s8;s7;s9s11;s8;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000145766 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,9,11,8,10,5,6,7,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s4s5;s5;s6;s3s8;s7;s9s11;s8;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2301.inp" -scrdir="/scratch/" chk=000145766-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000524 0.000118 0.000712 0.000249 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -5.503947e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.4007470521 132 312 132 42 42 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,9,11,8,10,5,6,7,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s4s5;s5;s6;s3s8;s7;s9s11;s8;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.280981 0.000000 5.951055 4.927132 0.000000 1.295738 1.296103 4.803747 0.000000 3.678461 2.812633 2.287146 2.517864 0.000000 4.823850 4.254021 1.399376 3.811285 1.446199 0.000000 2.380561 2.375774 3.611274 1.471481 1.424803 2.443575 0.000000 4.515126 2.892500 2.283809 3.226052 1.442160 2.326325 2.658524 0.000000 5.052661 5.095093 2.543152 4.328828 2.510933 1.408423 2.858060 3.678632 0.000000 5.799534 4.288876 1.398161 4.534626 2.281294 2.279843 3.697281 1.396454 3.659455 0.000000 2.761039 3.641017 4.181870 2.474156 2.467428 2.800921 1.410582 3.880030 2.463660 4.667606 0.000000 4.177598 4.826230 3.766233 3.783004 2.858622 2.415379 2.452173 4.267603 1.412737 4.647190 1.416562 0.000000 4.448263 2.418273 3.332503 3.174782 2.259598 3.377211 3.110900 1.084749 4.683770 2.223117 4.478033 5.106849 0.000000 6.901464 5.944723 1.017705 5.788077 3.271858 2.153327 4.534661 3.262037 2.899602 2.155845 4.930515 4.270555 4.276640 0.000000 6.120468 6.171565 2.881868 5.424120 3.505273 2.190584 3.953481 4.513123 1.095430 4.201306 3.457081 2.184997 5.567664 2.847608 0.000000 6.760159 5.055156 2.170492 5.474300 3.349280 3.306702 4.750424 2.249420 4.640755 1.088396 5.755187 5.705335 2.735929 2.554919 5.051647 0.000000 2.388922 3.939884 5.272084 2.651052 3.444872 3.893775 2.158033 4.796610 3.457471 5.698033 1.092919 2.191602 5.252334 6.021056 4.365681 6.780534 0.000000 4.809201 5.779307 4.693814 4.645712 3.952818 3.412143 3.436871 5.359865 2.173377 5.680630 2.172281 1.094339 6.198426 5.057894 2.512951 6.718839 2.516689 0.000000 C8H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,9,11,8,10,5,6,7,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s4s5;s5;s6;s3s8;s7;s9s11;s8;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 1.5761332 0.8732334 0.5619135 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= 3570 NPrTT= 18798 LenC2= 3385 LenP2D= 12306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.80D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -567.315970384937 -567.423207926564 -0.107237541627 -567.594820636493 -0.171612709930 -567.611679869993 -0.016859233499 -567.618379695217 -0.006699825225 -567.618836439965 -0.000456744747 -567.621960939980 -0.003124500015 -567.622097509217 -0.000136569236 -567.622105500493 -0.000007991277 -567.622152490133 -0.000046989639 -567.622152415329 0.000000074803 -567.622152604431 -0.000000189102 -567.622152607292 -0.000000002860 -567.622152643774 -0.000000036483 -567.622152647091 -0.000000003317 -567.622152647288 -0.000000000196 -567.622152647298 -0.000000000011 -567.622152647297 0.000000000002 -567.622152647 18 5.650579626345e+02 -2.624154296237e+03 8.420734339027e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.63D-15 1.75D-09 XBig12= 7.14D+02 2.20D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.63D-15 1.75D-09 XBig12= 2.57D+02 4.35D+00. 54 vectors produced by pass 2 Test12= 6.63D-15 1.75D-09 XBig12= 1.13D+00 1.30D-01. 54 vectors produced by pass 3 Test12= 6.63D-15 1.75D-09 XBig12= 1.07D-03 3.97D-03. 48 vectors produced by pass 4 Test12= 6.63D-15 1.75D-09 XBig12= 2.87D-07 6.82D-05. 13 vectors produced by pass 5 Test12= 6.63D-15 1.75D-09 XBig12= 1.67D-11 5.60D-07. 2 vectors produced by pass 6 Test12= 6.63D-15 1.75D-09 XBig12= 2.12D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.499 8.439 137.782 -0.009 0.004 41.436 388.722 38.856 347.814 -0.025 0.012 60.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.100S 2017-07-21T12:58:55.000+02:00 -18.78490 -18.78412 -14.19670 -14.06998 -9.96908 -9.96730 -9.95916 -9.93877 -9.93702 -9.92889 -9.92802 -9.91189 -1.09257 -0.93639 -0.92462 -0.80363 -0.74397 -0.72198 -0.68638 -0.63446 -0.58133 -0.56471 -0.55057 -0.49789 -0.46739 -0.45440 -0.45012 -0.44824 -0.43177 -0.41386 -0.39827 -0.38508 -0.37573 -0.34601 -0.34199 -0.32273 -0.27494 -0.25400 -0.24300 -0.22975 -0.22347 -0.21093 -0.12740 -0.05594 -0.03232 0.00310 0.03095 0.06844 0.09352 0.09763 0.10046 0.12395 0.13552 0.13688 0.14875 0.16752 0.17224 0.19429 0.19785 0.21778 0.23274 0.24440 0.24962 0.28092 0.28477 0.30665 0.31142 0.31758 0.32727 0.33336 0.33604 0.34815 0.36280 0.36302 0.36435 0.38479 0.40331 0.40339 0.40950 0.42517 0.43994 0.48711 0.49411 0.49497 0.53157 0.53786 0.56282 0.56902 0.57324 0.59076 0.60196 0.63066 0.66386 0.68382 0.68917 0.69694 0.73016 0.74506 0.78822 0.79580 0.82953 0.86971 0.89212 0.93083 0.94041 0.96026 0.97755 1.01310 1.08103 1.10316 1.12821 1.14573 1.17940 1.24561 1.31307 1.39999 1.41907 1.45656 1.56943 1.76232 22.24241 22.47238 22.53789 22.56489 22.63294 22.64567 22.70267 22.75787 31.36057 31.46787 41.46542 41.57018 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.220656 -0.218897 -0.410048 0.013184 0.153368 0.266453 0.267744 -0.326260 -0.359878 -0.227816 -0.399023 -0.177793 0.302017 0.316759 0.239406 0.262464 0.283529 0.235445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.220656 -0.218897 -0.093289 0.013184 0.153368 0.266453 0.267744 -0.024242 -0.120472 0.034648 -0.115494 0.057652 0.00000 -2.95952244e+00 8.49951455e-01 3.30356220e-04 1.54499193e+02 8.43887443e+00 1.37782398e+02 -9.17619431e-03 3.75315689e-03 4.14361456e+01 -7.7420 -4.0729 -0.0011 -0.0009 -0.0008 10.0734 63.9509 134.7287 206.2747 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.9364 134.7283 206.2745 219.1913 259.0397 366.2789 385.2497 464.1654 479.5666 540.9113 567.6287 591.3918 607.2031 625.7743 698.8859 728.2534 729.2577 781.8102 802.9144 832.2786 889.6055 893.9388 919.5682 952.2104 977.0187 1060.2674 1067.6878 1111.9739 1158.0861 1185.5040 1207.8039 1227.2818 1274.7232 1333.8595 1356.5505 1376.2488 1420.2397 1473.3874 1475.1157 1499.7744 1580.1844 1633.1211 3141.1507 3163.5515 3186.5403 3230.6956 3273.3692 3610.5979 12.5527 5.3599 7.9897 4.3224 3.9542 9.2251 6.6515 4.8994 5.9303 1.3241 3.8065 7.7628 2.4545 5.8769 7.9131 2.4280 10.6928 1.2718 1.8910 5.4772 4.8515 1.3130 1.3852 4.5772 1.3316 1.8131 1.6254 1.5164 1.6456 1.9263 1.9347 4.2090 2.1185 2.6241 5.0402 5.2519 2.4697 5.5786 3.6175 3.6650 6.3760 7.9344 1.0886 1.0936 1.0957 1.0955 1.1026 1.0813 0.0302 0.0573 0.2003 0.1224 0.1563 0.7292 0.5816 0.6219 0.8036 0.2283 0.7226 1.5996 0.5332 1.3559 2.2772 0.7587 3.3504 0.4580 0.7182 2.2354 2.2621 0.6182 0.6901 2.4452 0.7489 1.2009 1.0917 1.1048 1.3004 1.5951 1.6629 3.7353 2.0282 2.7507 5.4648 5.8608 2.9351 7.1352 4.6378 4.8571 9.3802 12.4681 6.3284 6.4484 6.5549 6.7366 6.9609 8.3053 0.0298 0.0732 1.4545 10.2999 0.2635 1.6357 1.6230 8.9181 1.3225 83.9913 0.4181 1.1056 16.5589 3.1203 13.8228 4.1256 17.5752 146.6453 7.7395 3.1784 10.5094 8.0810 0.0427 4.8536 3.2275 23.6363 13.0943 43.5376 47.8486 99.2403 82.6286 194.3171 16.5381 11.8366 54.3382 126.3097 35.2791 4.8057 7.7502 26.5796 22.2032 0.6683 4.2496 12.5297 4.9430 0.2959 3.6490 77.6256 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.60 0.00 0.00 -0.58 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 -0.10 0.00 0.00 0.28 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 0.15 0.00 0.00 0.20 0.00 0.00 0.22 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 0.09 0.00 0.00 -0.20 0.00 0.00 -0.29 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.39 0.00 0.00 0.40 0.00 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