Gaussian 09 GINC-KIMIK2079 CBGUSER 000268335 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:9,10,4,12,13,7,11,8,5,2,3,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s1s5;s4;s5;s6;s7;s11s12;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14525.inp" -scrdir="/scratch/" chk=000268335.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268335 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 6 8 3 4 5 6 7 9 14 15 8 10 11 12 16 17 18 19 20 21 22 23 13 24 13 25 26 1.392 1.3264 1.4398 1.5062 1.3839 1.4235 1.4304 1.5283 1.111 1.1096 1.4402 1.4925 1.4342 1.3724 1.0905 1.0982 1.0967 1.0954 1.0975 1.0982 1.0999 1.1002 1.3706 1.0912 1.4262 1.0889 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 3 3 4 2 2 6 2 2 2 9 9 14 2 2 8 1 1 3 3 3 12 1 1 5 4 4 4 18 18 19 5 5 5 21 21 22 6 6 13 7 7 13 11 11 12 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 4 5 5 6 7 7 9 14 15 14 15 15 8 10 10 3 11 11 12 16 16 5 17 17 18 19 20 19 20 20 21 22 23 22 23 23 13 24 24 13 25 25 12 26 26 118.0805 119.6263 118.8606 121.5114 118.4276 123.5375 118.0348 111.0071 110.3513 110.6644 109.925 109.9996 104.717 118.7116 123.1644 118.1237 121.9873 117.7282 120.2845 120.8454 118.6564 120.4981 123.9309 116.7073 119.3618 111.5343 111.2749 111.431 107.7097 106.9435 107.7302 112.6225 111.5572 111.1795 106.8003 106.935 107.4471 119.7995 118.0855 122.115 120.6739 120.7603 118.5658 120.3619 120.8847 118.7535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 4 4 5 5 3 3 3 5 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 2 14 14 14 15 15 15 2 2 10 10 2 2 2 8 8 8 1 1 3 3 3 3 16 16 6 6 24 24 7 7 25 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 6 6 8 8 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 11 5 17 6 7 6 7 9 14 15 9 14 15 8 10 8 10 1 11 1 11 12 16 12 16 18 19 20 18 19 20 18 19 20 1 17 1 17 21 22 23 21 22 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 -0.1893 179.7505 0.0259 -179.9563 179.8451 -0.0357 0.3209 -179.5599 -87.6318 34.4952 149.9304 91.8795 -145.9936 -30.5584 -0.4736 179.7312 -179.9885 0.2163 0.0174 -179.9209 179.9049 -0.0334 179.856 -0.1406 -0.0252 179.9781 -60.1634 179.5327 59.273 177.4619 57.158 -63.1017 62.6592 -57.6447 -177.9044 0.3137 -179.7046 -179.8807 0.1011 -171.874 -51.7872 68.1334 8.3296 128.4164 -111.663 -179.8671 0.1109 0.0737 -179.9483 0.0446 -179.9651 -179.9588 0.0315 -0.0551 179.9667 179.9678 -0.0104 -0.0037 179.975 -179.9942 -0.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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= 5460 NPrTT= 27807 LenC2= 5210 LenP2D= 18214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.71D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00391 0.00689 0.01414 0.01493 0.01684 0.01715 0.01738 0.01907 0.01945 0.01965 0.02071 0.02103 0.02130 0.02175 0.02277 0.03197 0.04169 0.05531 0.05554 0.05678 0.07140 0.07256 0.09037 0.12476 0.13496 0.15974 0.16000 0.16000 0.16000 0.16001 0.16006 0.16017 0.16053 0.16107 0.16820 0.21910 0.22086 0.22255 0.23349 0.24589 0.24897 0.25025 0.25133 0.28536 0.29305 0.31909 0.32650 0.32774 0.33238 0.33627 0.33715 0.33874 0.33927 0.33990 0.34179 0.34327 0.34685 0.34878 0.34941 0.35107 0.36227 0.38736 0.39189 0.40417 0.42481 0.43199 0.47279 0.48275 0.48834 0.50474 0.56370 RFO step: Lambda=-1.03158212D-07. 1 2 0.00060547 0.00000050 0.00000048 0.00000005 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 A46 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 2.62654 2.53926 2.73444 2.87424 2.66509 2.74096 2.71370 2.93873 2.08950 2.08687 2.71520 2.86890 2.70510 2.64054 2.06932 2.07600 2.08820 2.08839 2.08706 2.08581 2.08965 2.09165 2.63809 2.06818 2.70391 2.07076 2.07025 2.04150 2.10751 2.06278 2.11234 2.06932 2.15511 2.05875 1.95872 1.92706 1.91690 1.90537 1.89937 1.85322 2.06701 2.14611 2.07006 2.13735 2.05264 2.09319 2.11253 2.09041 2.08025 2.18838 2.02163 2.07318 1.93672 1.93273 1.93909 1.88673 1.87688 1.88963 1.93072 1.95607 1.95091 1.87806 1.87468 1.86951 2.10434 2.04715 2.13170 2.10455 2.09168 2.08696 2.09300 2.09967 2.09052 -0.00051 3.14068 0.00240 -3.13975 3.11418 -0.02692 0.00802 -3.13309 -1.45226 0.67780 2.71571 1.65290 -2.50023 -0.46233 -0.00634 3.13929 -3.11241 0.03323 -0.00471 3.13730 3.13643 -0.00475 -3.13861 0.00272 0.00347 -3.13839 -1.04111 -3.13649 1.04609 3.09972 1.00434 -1.09627 1.08416 -1.01122 -3.11183 0.00111 -3.13990 3.13885 -0.00216 -3.07189 -0.97596 1.12308 0.07374 2.16968 -2.01447 -3.13812 0.00329 0.00307 -3.13869 -0.00044 3.14010 3.14142 -0.00123 0.00004 -3.14118 -3.14137 0.00059 -0.00138 3.13984 3.14126 -0.00070 0.00010 -0.00005 -0.00001 0.00002 0.00000 -0.00003 -0.00003 -0.00006 -0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00003 0.00000 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00006 0.00000 -0.00006 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00003 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00018 -0.00020 0.00012 0.00015 -0.00001 -0.00018 0.00002 -0.00024 -0.00004 0.00003 0.00015 -0.00009 -0.00005 0.00000 -0.00002 0.00004 0.00007 0.00008 0.00010 0.00007 0.00007 0.00006 0.00001 0.00002 0.00005 0.00004 0.00001 -0.00007 0.00019 -0.00003 -0.00016 0.00004 -0.00006 0.00002 0.00003 0.00001 -0.00033 0.00004 0.00019 0.00008 -0.00007 0.00012 -0.00005 0.00002 -0.00014 0.00012 -0.00011 -0.00004 0.00016 0.00011 0.00031 -0.00042 0.00020 0.00005 -0.00005 -0.00008 -0.00006 -0.00007 -0.00010 0.00004 0.00007 0.00011 0.00008 -0.00019 -0.00007 -0.00022 0.00029 0.00010 0.00021 -0.00030 -0.00006 0.00031 -0.00025 0.00006 0.00009 0.00014 0.00011 0.00008 0.00011 0.00014 0.00017 -0.00026 -0.00019 -0.00028 -0.00032 -0.00025 -0.00035 0.00004 0.00000 0.00010 0.00006 -0.00021 -0.00023 -0.00023 -0.00025 0.00016 0.00023 0.00019 0.00025 0.00016 0.00009 0.00018 0.00010 0.00004 0.00013 -0.00011 -0.00018 -0.00009 -0.00020 -0.00016 -0.00016 -0.00012 -0.00136 -0.00127 -0.00144 -0.00140 -0.00131 -0.00148 0.00011 0.00009 0.00013 0.00011 0.00000 0.00002 -0.00006 -0.00005 0.00007 0.00001 0.00008 0.00003 -0.00013 -0.00008 -0.00015 -0.00009 0.00010 0.00003 -0.00012 -0.00002 0.00002 0.00003 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00005 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00004 0.00000 -0.00005 0.00000 -0.00001 -0.00006 0.00003 -0.00001 -0.00002 0.00007 -0.00008 0.00001 -0.00005 -0.00006 -0.00005 -0.00006 0.00003 0.00021 -0.00001 0.00003 -0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00010 -0.00008 0.00005 -0.00005 0.00001 -0.00003 -0.00009 0.00001 0.00004 0.00004 0.00003 -0.00006 -0.00006 -0.00003 0.00008 0.00005 0.00004 0.00000 -0.00004 0.00004 0.00002 -0.00011 0.00009 -0.00001 -0.00005 0.00007 0.00009 -0.00007 -0.00014 -0.00004 -0.00007 0.00012 0.00006 0.00026 0.00035 0.00019 0.00038 0.00020 0.00005 0.00024 -0.00010 0.00009 0.00003 0.00022 -0.00006 0.00011 -0.00024 -0.00008 -0.00007 -0.00005 0.00012 0.00014 -0.00002 0.00000 0.00002 0.00013 0.00015 0.00017 -0.00010 -0.00008 -0.00006 0.00015 0.00005 -0.00003 -0.00013 -0.00075 -0.00073 -0.00075 -0.00056 -0.00054 -0.00056 0.00013 0.00012 -0.00003 -0.00004 -0.00007 -0.00002 -0.00009 -0.00004 0.00009 0.00006 0.00009 0.00007 -0.00004 -0.00001 -0.00009 -0.00006 0.00029 -0.00017 0.00000 0.00012 0.00001 -0.00015 -0.00005 -0.00024 -0.00004 0.00002 0.00014 -0.00007 -0.00010 0.00005 -0.00001 0.00007 0.00005 0.00006 0.00008 0.00003 0.00005 0.00004 0.00005 0.00002 0.00000 0.00004 0.00000 -0.00012 0.00021 -0.00004 -0.00018 0.00011 -0.00014 0.00003 -0.00002 -0.00005 -0.00038 -0.00002 0.00021 0.00029 -0.00008 0.00015 -0.00007 -0.00003 -0.00010 0.00013 -0.00014 0.00006 0.00007 0.00016 0.00026 -0.00041 0.00018 -0.00004 -0.00005 -0.00004 -0.00002 -0.00004 -0.00016 -0.00003 0.00004 0.00019 0.00013 -0.00015 -0.00007 -0.00026 0.00033 0.00012 0.00010 -0.00022 -0.00007 0.00026 -0.00018 0.00015 0.00001 0.00001 0.00007 0.00001 0.00023 0.00021 0.00043 0.00009 0.00001 0.00010 -0.00011 -0.00020 -0.00010 -0.00006 0.00009 0.00013 0.00028 -0.00026 -0.00012 -0.00047 -0.00033 0.00009 0.00018 0.00031 0.00040 0.00013 0.00009 0.00019 0.00023 0.00019 0.00029 -0.00022 -0.00026 -0.00016 -0.00005 -0.00011 -0.00019 -0.00025 -0.00211 -0.00200 -0.00219 -0.00196 -0.00185 -0.00204 0.00023 0.00021 0.00010 0.00008 -0.00007 0.00000 -0.00015 -0.00009 0.00015 0.00007 0.00018 0.00009 -0.00017 -0.00009 -0.00024 -0.00015 2.62683 2.53909 2.73445 2.87436 2.66509 2.74081 2.71365 2.93849 2.08946 2.08689 2.71534 2.86882 2.70500 2.64059 2.06931 2.07607 2.08825 2.08845 2.08714 2.08584 2.08970 2.09169 2.63813 2.06819 2.70390 2.07079 2.07024 2.04138 2.10772 2.06274 2.11216 2.06943 2.15497 2.05878 1.95871 1.92701 1.91652 1.90535 1.89958 1.85351 2.06692 2.14626 2.06999 2.13733 2.05254 2.09332 2.11239 2.09047 2.08032 2.18854 2.02188 2.07277 1.93689 1.93269 1.93904 1.88669 1.87686 1.88959 1.93056 1.95605 1.95095 1.87825 1.87480 1.86936 2.10428 2.04689 2.13202 2.10467 2.09177 2.08674 2.09292 2.09993 2.09034 -0.00035 3.14070 0.00241 -3.13969 3.11419 -0.02669 0.00823 -3.13266 -1.45217 0.67781 2.71581 1.65278 -2.50043 -0.46243 -0.00641 3.13938 -3.11228 0.03351 -0.00497 3.13718 3.13596 -0.00508 -3.13852 0.00289 0.00378 -3.13800 -1.04097 -3.13640 1.04628 3.09995 1.00452 -1.09598 1.08394 -1.01148 -3.11199 0.00107 -3.14001 3.13865 -0.00242 -3.07400 -0.97796 1.12089 0.07179 2.16783 -2.01651 -3.13789 0.00351 0.00318 -3.13862 -0.00051 3.14010 3.14127 -0.00131 0.00019 -3.14111 -3.14120 0.00069 -0.00156 3.13975 3.14102 -0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000020 0.003408 0.000605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.404671e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 6 8 3 4 5 6 7 9 14 15 8 10 11 12 16 17 18 19 20 21 22 23 13 24 13 25 26 1.3899 1.3437 1.447 1.521 1.4103 1.4505 1.436 1.5551 1.1057 1.1043 1.4368 1.5182 1.4315 1.3973 1.095 1.0986 1.105 1.1051 1.1044 1.1038 1.1058 1.1069 1.396 1.0944 1.4308 1.0958 1.0955 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 3 3 4 2 2 6 2 2 2 9 9 14 2 2 8 1 1 3 3 3 12 1 1 5 4 4 4 18 18 19 5 5 5 21 21 22 6 6 13 7 7 13 11 11 12 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 4 5 5 6 7 7 9 14 15 14 15 15 8 10 10 3 11 11 12 16 16 5 17 17 18 19 20 19 20 20 21 22 23 22 23 23 13 24 24 13 25 25 12 26 26 116.9696 120.7515 118.1886 121.0282 118.5635 123.4789 117.9576 112.2266 110.4125 109.8303 109.1696 108.8256 106.1818 118.4307 122.9632 118.6057 122.4612 117.6076 119.9311 121.0388 119.7718 119.1894 125.385 115.8307 118.7843 110.9657 110.737 111.1018 108.1016 107.5372 108.2679 110.6223 112.0746 111.7787 107.6048 107.411 107.1151 120.57 117.2928 122.1372 120.5821 119.8442 119.5738 119.9199 120.3021 119.778 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 4 4 5 5 3 3 3 5 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 2 14 14 14 15 15 15 2 2 10 10 2 2 2 8 8 8 1 1 3 3 3 3 16 16 6 6 24 24 7 7 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 6 6 8 8 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 11 5 17 6 7 6 7 9 14 15 9 14 15 8 10 8 10 1 11 1 11 12 16 12 16 18 19 20 18 19 20 18 19 20 1 17 1 17 21 22 23 21 22 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 -0.0289 179.9478 0.1378 -179.8947 178.4296 -1.5425 0.4595 -179.5127 -83.2081 38.8353 155.5986 94.704 -143.2526 -26.4893 -0.3635 179.8679 -178.3277 1.9037 -0.2698 179.7541 179.7039 -0.2722 -179.8291 0.1556 0.1986 -179.8167 -59.651 -179.7075 59.9365 177.6007 57.5442 -62.8118 62.1178 -57.9388 -178.2948 0.0638 -179.9029 179.8427 -0.124 -176.0065 -55.9183 64.3475 4.2253 124.3135 -115.4207 -179.8012 0.1888 0.1761 -179.8339 -0.0252 179.9145 179.9901 -0.0702 0.0021 -179.9766 -179.9873 0.0339 -0.0793 179.8995 179.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:9,10,4,12,13,7,11,8,5,2,3,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s1s5;s4;s5;s6;s7;s11s12;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847608 0.000000 2.462440 1.439772 0.000000 4.353789 1.506224 2.546709 0.000000 2.442500 1.383873 2.431356 2.522447 0.000000 1.392043 2.459817 1.423517 3.840677 2.785695 0.000000 3.741222 2.528774 1.430421 2.976943 3.765504 2.446751 0.000000 1.326351 2.429837 2.770704 3.832104 1.440175 2.331346 4.197919 0.000000 5.103020 2.500982 3.332303 1.528317 3.354388 4.574129 3.553132 4.598160 0.000000 3.762747 2.530256 3.831971 2.987769 1.492450 4.274259 5.056753 2.515524 3.640899 0.000000 2.419159 3.780752 2.478358 5.024983 4.219685 1.434151 2.819164 3.626844 5.665118 5.707096 0.000000 4.195512 3.773464 2.437788 4.349350 4.868112 2.804256 1.372438 4.986778 4.830950 6.257496 2.426685 0.000000 3.673952 4.272181 2.833442 5.217664 5.054901 2.426732 2.432052 4.756657 5.762268 6.536015 1.370594 1.426232 0.000000 4.849416 2.160283 2.699074 1.110953 3.370045 4.087167 2.640109 4.546408 2.174217 3.968893 5.068101 3.950190 5.008651 0.000000 4.863039 2.163183 3.420913 1.109555 2.688936 4.586094 3.983233 4.099411 2.174122 2.622500 5.858159 5.346272 6.159203 1.758304 0.000000 4.628468 2.759564 2.175181 2.607539 4.130139 3.431680 1.090507 4.861314 3.061343 5.210728 3.909668 2.142878 3.425469 2.000514 3.606777 0.000000 2.067463 3.420555 3.868820 4.716149 2.197952 3.317660 5.295431 1.098160 5.426023 2.706074 4.485978 6.048606 5.709694 5.502567 4.811718 5.948962 0.000000 5.063795 2.774091 3.772452 2.183826 3.189362 4.801724 4.286800 4.385972 1.096741 3.203981 5.986494 5.531768 6.281123 3.097477 2.547276 3.988135 5.054251 0.000000 6.163802 3.459655 4.284433 2.179550 4.309381 5.594014 4.294238 5.622445 1.095370 4.381722 6.639561 5.544489 6.612924 2.507292 2.510784 3.577609 6.419263 1.770186 0.000000 5.042455 2.765914 3.123480 2.183130 3.776886 4.318187 3.069520 4.800135 1.097522 4.373856 5.205574 4.187929 5.147372 2.548663 3.096844 2.618901 5.710493 1.763230 1.771048 0.000000 3.936467 3.440022 4.594560 4.067572 2.166641 4.751812 5.916288 2.611595 4.618999 1.098190 6.146135 7.028582 7.129316 5.049792 3.710218 6.182464 2.336577 4.036280 5.374116 5.292607 0.000000 4.468923 2.822070 4.187309 2.870028 2.154880 4.820330 5.261591 3.302632 3.077587 1.099904 6.234784 6.524506 6.946326 3.947716 2.505236 5.258029 3.550381 2.422196 3.710980 3.896018 1.764672 0.000000 4.383117 2.918147 4.246474 3.081695 2.150398 4.803174 5.363967 3.197860 4.000502 1.100166 6.215900 6.601816 6.971160 3.892259 2.385875 5.407834 3.383812 3.759533 4.564824 4.857369 1.766422 1.773633 0.000000 2.609499 4.631534 3.451180 5.974007 4.820211 2.172760 3.909975 3.931684 6.612725 6.262255 1.091161 3.432287 2.158537 6.089228 6.744992 5.000466 4.586332 6.829451 7.622702 6.172425 6.537059 6.865228 6.809955 0.000000 5.283692 4.668703 3.431060 4.998945 5.853226 3.892856 2.144261 6.058996 5.362462 7.190827 3.397493 1.088873 2.169092 4.430433 6.001143 2.482787 7.128157 6.165665 5.921377 4.641827 8.015078 7.386304 7.484851 4.316750 0.000000 4.560915 5.361247 3.922210 6.275008 6.120689 3.425136 3.403499 5.728774 6.770752 7.607144 2.144171 2.171413 1.089197 6.004452 7.225594 4.305707 6.625410 7.303726 7.586924 6.087840 8.166864 8.024296 8.043279 2.509798 2.470846 0.000000 1.2999512 0.7089746 0.4800852 -9.91530 -9.90651 -9.90572 -9.90552 -9.90421 -9.90020 -9.89574 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1.16272 1.17901 1.19905 1.21202 1.23086 1.27449 1.32259 1.32862 1.42308 1.47596 1.50329 22.29779 22.48574 22.56806 22.58584 22.59969 22.61220 22.64650 22.65977 22.69570 22.70061 22.78218 22.82031 31.56299 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.98726 -9.93309 -9.92782 -9.92005 -9.91606 -9.91530 -9.90651 -9.90572 -9.90552 -9.90421 -9.90020 -9.89574 -9.89046 -0.86382 -0.77767 -0.76116 -0.70318 -0.68616 -0.67539 -0.63073 -0.58801 -0.56846 -0.54947 -0.52048 -0.47754 -0.46246 -0.43800 -0.41502 -0.39980 -0.39403 -0.38509 -0.37924 -0.37048 -0.35995 -0.35604 -0.34533 -0.34284 -0.31913 -0.31396 -0.30142 -0.30089 -0.29540 -0.25804 -0.22434 -0.20486 -0.19315 -0.07528 -0.04183 -0.01441 0.04520 0.07646 0.09388 0.09874 0.11576 0.12062 0.12777 0.13262 0.14172 0.14566 0.14931 0.15260 0.15868 0.16697 0.17191 0.17756 0.19104 0.19937 0.21656 0.22698 0.23803 0.24070 0.24437 0.25548 0.26129 0.26757 0.27647 0.28525 0.29765 0.31152 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15974 0.83030 0.88659 0.74989 0.99717 1.09957 0.83434 -0.03737 0.21006 0.28155 1.17437 0.81377 0.75537 0.40345 0.91695 0.92073 0.75706 -0.12658 -0.10826 0.18515 1.17430 0.81373 0.75252 0.44642 0.92431 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0.25007 0.51350 0.22341 0.51937 0.25116 0.51877 0.24769 1.6857 -2.5992 -0.3525 3.1180 -65.3150 -77.1470 -80.7293 3.0378 -0.7452 0.4989 9.0821 -2.7499 -6.3322 3.0378 -0.7452 0.4989 -36.9004 -5.5044 -2.3815 -1.0356 8.6119 0.3899 -0.6782 4.4811 -3.5772 -0.6215 -1851.7097 -1103.0343 -168.1803 26.9605 -10.6459 47.1831 12.0015 -1.0144 4.5129 -472.9642 -379.5959 -221.5523 9.1516 3.5543 -0.6019 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 0 158.13509999999997 AuxInfo=1/0/N:9,10,4,12,13,7,11,8,5,2,3,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s1s5;s4;s5;s6;s7;s11s12;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889989 0.000000 2.489929 1.447005 0.000000 4.410637 1.520980 2.580286 0.000000 2.471039 1.410303 2.451682 2.552195 0.000000 1.389906 2.490916 1.450455 3.895700 2.806893 0.000000 3.767552 2.539392 1.436029 3.019031 3.794541 2.473661 0.000000 1.343721 2.445993 2.777932 3.856486 1.436820 2.330546 4.210281 0.000000 5.182044 2.553662 3.363441 1.555110 3.444142 4.631958 3.561918 4.667755 0.000000 3.814576 2.573646 3.876047 3.020784 1.518155 4.320665 5.109900 2.541257 3.759589 0.000000 2.413505 3.803587 2.494980 5.074903 4.238294 1.431479 2.838084 3.629241 5.703379 5.751009 0.000000 4.226533 3.809252 2.466559 4.416283 4.916572 2.837752 1.397311 5.015046 4.856314 6.332006 2.447207 0.000000 3.698922 4.311838 2.865728 5.285091 5.100679 2.455747 2.456463 4.785436 5.798957 6.607705 1.396015 1.430846 0.000000 4.918573 2.170048 2.759828 1.105715 3.387787 4.169799 2.731799 4.569535 2.184085 3.973455 5.156513 4.068351 5.121246 0.000000 4.900894 2.161599 3.453152 1.104325 2.677724 4.631864 4.041314 4.093754 2.178586 2.589896 5.907003 5.431861 6.237623 1.767124 0.000000 4.673804 2.789789 2.196117 2.669603 4.184154 3.471994 1.095036 4.894971 3.075144 5.289183 3.932932 2.155004 3.443618 2.116271 3.694610 0.000000 2.073362 3.436338 3.876462 4.736914 2.188929 3.313292 5.308139 1.098573 5.500222 2.717965 4.485496 6.075957 5.736554 5.517562 4.796669 5.983710 0.000000 5.123450 2.821144 3.780345 2.206626 3.283618 4.830274 4.270637 4.451344 1.105028 3.355026 5.990508 5.526296 6.283712 3.108321 2.543634 3.986400 5.130469 0.000000 6.248172 3.510001 4.332190 2.203794 4.387348 5.666805 4.334089 5.687535 1.105126 4.475320 6.699905 5.602786 6.677825 2.516777 2.513277 3.624991 6.485542 1.789204 0.000000 5.135899 2.825184 3.149720 2.207896 3.886687 4.380355 3.044824 4.892374 1.104423 4.517322 5.240042 4.176331 5.161964 2.555780 3.104687 2.575196 5.812079 1.782224 1.790594 0.000000 3.949233 3.472422 4.618472 4.105048 2.168745 4.763953 5.952439 2.606219 4.765307 1.103762 6.155693 7.080333 7.171778 5.052474 3.685086 6.250512 2.313951 4.228049 5.500848 5.468939 0.000000 4.512436 2.896043 4.256640 2.948180 2.188466 4.877142 5.350924 3.312357 3.242321 1.105794 6.289339 6.631085 7.038317 4.006055 2.499180 5.382843 3.531939 2.614993 3.854290 4.087127 1.783079 0.000000 4.464470 2.944980 4.286022 3.080774 2.185598 4.864392 5.404022 3.257020 4.074300 1.106854 6.274440 6.669275 7.047052 3.849342 2.342886 5.462963 3.445537 3.876090 4.606040 4.944961 1.781724 1.779973 0.000000 2.590409 4.653813 3.468563 6.021791 4.831608 2.164176 3.931998 3.928650 6.654338 6.297179 1.094433 3.455670 2.184516 6.173978 6.787038 5.026975 4.578331 6.835851 7.684345 6.216810 6.532804 6.902964 6.867749 0.000000 5.322062 4.698453 3.457622 5.055503 5.900898 3.933521 2.162685 6.090669 5.366266 7.262730 3.434634 1.095798 2.189924 4.540090 6.083802 2.476681 7.159830 6.141289 5.960076 4.598298 8.068384 7.493825 7.543790 4.360408 0.000000 4.578271 5.407362 3.961170 6.353355 6.168139 3.451174 3.442770 5.755262 6.815179 7.680908 2.166185 2.191916 1.095527 6.133078 7.316269 4.337923 6.647815 7.309603 7.663199 6.109182 8.207542 8.119233 8.123667 2.531027 2.515754 0.000000 1.2646574 0.6979282 0.4708723 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= 154 154 154 154 154 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 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= 5460 NPrTT= 27807 LenC2= 5204 LenP2D= 18146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.02D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.902196662882 -518.981783704358 -0.079587041476 -519.111716134790 -0.129932430432 -519.113152458004 -0.001436323214 -519.121588410915 -0.008435952911 -519.122077025114 -0.000488614199 -519.122114148469 -0.000037123355 -519.122122418553 -0.000008270084 -519.122196472096 -0.000074053543 -519.122196644548 -0.000000172452 -519.122196662348 -0.000000017800 -519.122196779100 -0.000000116752 -519.122196789729 -0.000000010629 -519.122196790348 -0.000000000620 -519.122196790400 -0.000000000052 -519.122196790398 0.000000000003 -519.122196790 16 5.168671039263e+02 -2.696782114127e+03 9.149471104434e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.63225044e-01 -1.02260119e+00 -1.38701153e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016511669 0.006377915 0.001609283 -0.008711814 -0.011528196 -0.006660430 0.002793065 -0.006395631 -0.000755001 0.002537387 -0.002748617 -0.013662456 0.000896071 0.020571151 0.004015334 -0.004645522 0.016398673 0.003068356 0.017777262 -0.003870743 -0.001672317 0.008220381 -0.005875521 -0.000609194 0.001716814 -0.005708540 0.006222571 0.011247336 -0.001887533 -0.000402851 0.012985508 0.015257663 0.001111521 -0.016612901 -0.001094945 0.001042470 -0.012940416 -0.013722069 -0.000955294 0.001890401 0.001570769 0.002588742 -0.001244008 0.000730091 0.002943712 -0.001112922 -0.003482116 -0.000056019 0.000409990 -0.000022333 0.000013213 0.003409157 0.003300905 0.002826102 0.003174803 -0.005782821 -0.000840144 -0.004411095 -0.000595077 0.001943660 -0.001169859 0.004145333 0.000762069 0.002859816 -0.002900048 0.001135289 0.002983911 -0.001689790 -0.003840543 0.000602874 0.002392136 0.000269226 -0.001746427 -0.004536688 -0.000526162 -0.004398142 0.001096031 0.000428863 0.020571151 0.006686202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.126538497850 -519.126547933753 -0.000009435903 -519.126547830122 0.000000103631 -519.126547952148 -0.000000122026 -519.126547956100 -0.000000003952 -519.126547956533 -0.000000000433 -519.126547956588 -0.000000000055 -519.126547956591 -0.000000000002 -519.126547957 8 5.163890431189e+02 -2.682331016174e+03 9.080131147232e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O 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 -13.990634 -9.935968 -9.929571 -9.925619 -9.920629 -9.920464 -9.910598 -9.909528 -9.908858 -9.908273 -9.903112 -9.900257 -9.894579 -0.859923 -0.771341 -0.755284 -0.698996 -0.682080 -0.671386 -0.628333 -0.588140 -0.564829 -0.549442 -0.518760 -0.472978 -0.462555 -0.435233 -0.412643 -0.395892 -0.393012 -0.382307 -0.377105 -0.368854 -0.357018 -0.354131 -0.346005 -0.338957 -0.320523 -0.314492 -0.303039 -0.298799 -0.295997 -0.257405 -0.223891 -0.202620 -0.197573 -0.080105 -0.044321 -0.016852 0.040218 0.073616 0.091468 0.098131 0.114710 0.115982 0.127064 0.131200 0.137531 0.141174 0.148751 0.150583 0.158458 0.162462 0.168579 0.175533 0.187117 0.195318 0.214243 0.222627 0.235780 0.237877 0.241855 0.250670 0.259911 0.264793 0.269200 0.281658 0.296736 0.306526 0.312274 0.321099 0.326886 0.342327 0.349837 0.352716 0.359160 0.365944 0.377924 0.380583 0.386662 0.394951 0.405519 0.409656 0.416340 0.433785 0.439098 0.440719 0.454993 0.465237 0.473901 0.502816 0.530838 0.548024 0.553601 0.566704 0.572482 0.607382 0.623762 0.627359 0.645896 0.664137 0.684104 0.695550 0.740748 0.766725 0.829928 0.847353 0.875951 0.911629 0.918317 0.942766 0.952212 0.987866 0.996123 0.998807 1.018774 1.046498 1.086381 1.093799 1.113777 1.119893 1.137822 1.158580 1.166675 1.182876 1.204723 1.224318 1.267487 1.316417 1.320336 1.418702 1.470888 1.502653 22.296377 22.484494 22.567855 22.584032 22.593742 22.608317 22.636432 22.650512 22.683914 22.690407 22.764134 22.800487 31.560092 22.045737 15.953602 15.954097 15.954537 15.952876 15.954649 15.955326 15.954401 15.955834 15.957030 15.954173 15.955877 15.957624 1.805948 1.576146 1.510477 1.499411 1.535280 1.656493 1.516386 1.501504 1.444640 1.552037 1.417319 1.190258 1.463814 1.236469 1.116436 1.102232 1.179167 1.175675 1.237593 1.225052 1.148327 1.201481 1.179769 1.205735 1.280231 1.266528 1.393706 1.174770 1.318030 1.197344 1.202330 1.298624 1.879549 1.515279 1.473958 1.522821 1.661036 1.128235 1.121379 1.163575 1.195927 1.118638 1.122234 0.986516 1.636659 1.176305 0.905093 1.186463 1.265380 1.159607 1.434335 1.083553 1.202417 1.220877 1.199593 1.446764 1.410431 1.293866 1.307408 1.296015 1.076030 1.118517 1.554033 1.290564 1.481505 1.756881 1.567633 1.491592 1.777476 1.663082 1.908607 1.432525 1.807652 1.988934 1.752172 1.851225 2.070770 1.845957 1.986310 2.006126 2.063741 1.813441 1.862046 2.049495 2.404182 2.162997 1.668194 1.925898 1.616828 1.917018 2.706280 2.491066 2.141941 2.066635 2.225172 3.171780 2.301701 2.330360 2.880135 2.005496 2.300420 2.379148 2.423662 2.283890 2.797914 2.924037 2.887791 2.803911 2.909936 2.832638 2.910217 2.856532 3.060973 2.610142 2.560513 2.625668 2.655980 2.617555 2.703353 2.962845 2.771099 2.764432 2.678557 2.777114 2.773329 2.717772 2.999398 2.760349 2.998038 3.853750 57.411978 57.410278 57.402367 57.403554 57.409761 57.403753 57.396646 57.386085 57.397284 57.398979 57.390289 57.387585 80.068335 5.163890431189D+02 PT1085.900S Thu Mar 1 14:49:42 2018 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 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.011845 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6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15979 0.83025 0.88953 0.76426 0.98602 1.09329 0.83552 -0.02929 0.20770 0.28376 1.17442 0.81381 0.75467 0.43642 0.90983 0.91181 0.74781 -0.13493 -0.09969 0.19145 1.17433 0.81376 0.75087 0.47295 0.91782 0.91246 0.78054 -0.11268 -0.18671 0.21269 1.17423 0.81420 0.71733 0.71072 0.92242 0.87748 0.88139 0.19091 0.12842 0.13085 1.17438 0.81389 0.75101 0.43670 0.89792 0.91552 0.77002 -0.11089 -0.17779 0.22098 1.17438 0.81382 0.76305 0.40701 0.92474 0.87144 0.78366 -0.03791 0.13594 0.21726 1.17436 0.81399 0.75072 0.56025 0.92476 0.92546 0.76742 0.05541 0.15592 0.25489 1.17442 0.81402 0.76659 0.52127 0.88450 0.94391 0.75547 0.24993 0.20347 0.23097 1.17426 0.81436 0.72579 0.68903 0.92571 0.90433 0.86753 0.23653 0.20971 0.14077 1.17418 0.81429 0.72122 0.74518 0.87348 0.93562 0.92362 0.16415 0.26320 0.22686 1.17441 0.81400 0.75666 0.54216 0.91225 0.94597 0.74816 0.08119 0.10620 0.22917 1.17441 0.81410 0.75365 0.54281 0.92574 0.92392 0.75442 0.04603 0.09062 0.24181 1.17442 0.81415 0.75493 0.54061 0.94125 0.90776 0.75548 0.13878 -0.04064 0.24292 0.51450 0.26743 0.51570 0.25497 0.51771 0.25040 0.51783 0.23828 0.51075 0.26768 0.51117 0.26729 0.51092 0.25373 0.51074 0.25725 0.50889 0.25804 0.50781 0.25513 0.51206 0.22743 0.51616 0.25818 0.51560 0.25389 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 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.020823 0.294406 0.263959 -0.547945 0.308247 -0.053393 -0.383197 -0.544551 -0.688018 -0.841810 -0.310173 -0.267507 -0.229661 0.218069 0.229331 0.231892 0.243889 0.221573 0.221542 0.235351 0.232012 0.233072 0.237055 0.260507 0.225664 0.230510 0.00000 6.77819669e-01 -1.03844781e+00 -1.41180354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7228 -2.6395 -0.3588 3.1723 -65.0932 -77.0825 -81.1747 2.9682 -0.7970 0.5226 9.3569 -2.6324 -6.7246 2.9682 -0.7970 0.5226 -35.5276 -7.0681 -2.2481 -0.7715 7.9518 0.4930 -0.2865 4.2184 -3.8670 -0.7627 -1874.6759 -1131.0853 -171.7677 24.3541 -7.6178 48.3803 14.5364 4.9330 7.4412 -481.8020 -386.6952 -228.0183 9.8392 4.8356 -0.9290 0 -519.126548 6.813E-9 3.87E-5 6.9566453,-1.9570936,-4.9995517,2.206747,-0.5925836,0.3885457 C01 [X(C12H13N1)] 0.6778197 -1.0384478 -0.1411804 @ 0.000095153 0.000098934 0.000014120 -0.000063862 -0.000015195 -0.000022844 -0.000031111 0.000067022 0.000000300 0.000051444 -0.000100419 0.000014817 0.000084750 -0.000017328 0.000010524 -0.000077231 -0.000130548 -0.000014166 0.000070305 -0.000010891 0.000000966 -0.000132684 -0.000000961 0.000007708 -0.000009964 0.000048926 -0.000057200 -0.000003031 0.000015274 0.000007907 0.000028755 0.000005621 0.000003466 -0.000004960 0.000045501 0.000009388 -0.000018975 -0.000018128 0.000004091 -0.000016687 0.000008238 0.000022084 0.000002146 0.000046139 0.000002544 -0.000006368 0.000000972 0.000009915 0.000045944 -0.000005416 -0.000000639 0.000011657 0.000002047 0.000013321 0.000007534 -0.000015161 -0.000013748 -0.000024997 -0.000003915 0.000004463 -0.000020183 0.000019790 -0.000006284 -0.000000342 -0.000023155 -0.000008739 0.000001836 -0.000023607 -0.000016501 0.000031151 0.000021223 0.000006168 -0.000018805 0.000002324 0.000007713 -0.000001474 -0.000017288 0.000000626 158.13509999999997 AuxInfo=1/0/N:9,10,4,12,13,7,11,8,5,2,3,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s1s5;s4;s5;s6;s7;s11s12;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000268335 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:9,10,4,12,13,7,11,8,5,2,3,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s1s5;s4;s5;s6;s7;s11s12;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15073.inp" -scrdir="/scratch/" chk=000268335-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 000268335 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000145 0.000038 0.014935 0.004094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.004885e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.8023029909 156 364 156 46 46 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 0 158.13509999999997 AuxInfo=1/0/N:9,10,4,12,13,7,11,8,5,2,3,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s1s5;s4;s5;s6;s7;s11s12;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889989 0.000000 2.489928 1.447005 0.000000 4.410637 1.520980 2.580286 0.000000 2.471039 1.410303 2.451681 2.552195 0.000000 1.389906 2.490916 1.450454 3.895699 2.806893 0.000000 3.767552 2.539393 1.436030 3.019031 3.794541 2.473660 0.000000 1.343720 2.445993 2.777931 3.856486 1.436821 2.330546 4.210282 0.000000 5.182045 2.553662 3.363441 1.555109 3.444142 4.631958 3.561918 4.667755 0.000000 3.814575 2.573645 3.876047 3.020784 1.518155 4.320665 5.109900 2.541258 3.759589 0.000000 2.413505 3.803587 2.494980 5.074903 4.238294 1.431479 2.838084 3.629241 5.703379 5.751009 0.000000 4.226534 3.809253 2.466560 4.416283 4.916572 2.837753 1.397311 5.015046 4.856314 6.332006 2.447207 0.000000 3.698923 4.311839 2.865729 5.285091 5.100679 2.455748 2.456463 4.785436 5.798957 6.607705 1.396016 1.430846 0.000000 4.918573 2.170048 2.759828 1.105715 3.387788 4.169799 2.731799 4.569535 2.184085 3.973455 5.156513 4.068351 5.121246 0.000000 4.900894 2.161599 3.453152 1.104326 2.677725 4.631864 4.041315 4.093755 2.178586 2.589896 5.907004 5.431862 6.237624 1.767125 0.000000 4.673804 2.789790 2.196117 2.669604 4.184154 3.471994 1.095036 4.894971 3.075144 5.289183 3.932932 2.155004 3.443618 2.116271 3.694610 0.000000 2.073361 3.436338 3.876461 4.736914 2.188929 3.313292 5.308139 1.098573 5.500222 2.717966 4.485496 6.075957 5.736554 5.517562 4.796669 5.983710 0.000000 5.123449 2.821144 3.780346 2.206626 3.283618 4.830274 4.270638 4.451344 1.105029 3.355026 5.990508 5.526296 6.283712 3.108322 2.543635 3.986401 5.130469 0.000000 6.248172 3.510001 4.332190 2.203794 4.387348 5.666804 4.334089 5.687535 1.105126 4.475321 6.699905 5.602786 6.677825 2.516778 2.513278 3.624992 6.485543 1.789204 0.000000 5.135899 2.825184 3.149720 2.207895 3.886687 4.380354 3.044824 4.892374 1.104423 4.517322 5.240041 4.176331 5.161964 2.555780 3.104687 2.575196 5.812079 1.782225 1.790594 0.000000 3.949232 3.472421 4.618471 4.105048 2.168745 4.763953 5.952439 2.606219 4.765307 1.103762 6.155693 7.080333 7.171777 5.052473 3.685085 6.250512 2.313950 4.228049 5.500848 5.468939 0.000000 4.512435 2.896042 4.256639 2.948179 2.188466 4.877142 5.350924 3.312358 3.242322 1.105794 6.289338 6.631085 7.038317 4.006055 2.499179 5.382843 3.531939 2.614993 3.854291 4.087127 1.783079 0.000000 4.464469 2.944979 4.286021 3.080774 2.185598 4.864392 5.404022 3.257020 4.074300 1.106853 6.274440 6.669275 7.047052 3.849342 2.342886 5.462964 3.445537 3.876089 4.606040 4.944960 1.781724 1.779973 0.000000 2.590409 4.653813 3.468562 6.021791 4.831608 2.164177 3.931998 3.928650 6.654338 6.297179 1.094432 3.455670 2.184516 6.173977 6.787038 5.026975 4.578331 6.835851 7.684345 6.216809 6.532803 6.902964 6.867748 0.000000 5.322063 4.698453 3.457623 5.055503 5.900898 3.933521 2.162684 6.090669 5.366266 7.262730 3.434635 1.095798 2.189924 4.540090 6.083803 2.476680 7.159830 6.141290 5.960075 4.598297 8.068383 7.493825 7.543790 4.360408 0.000000 4.578271 5.407362 3.961170 6.353354 6.168139 3.451174 3.442770 5.755261 6.815179 7.680907 2.166185 2.191916 1.095526 6.133078 7.316269 4.337923 6.647814 7.309603 7.663199 6.109181 8.207541 8.119232 8.123666 2.531027 2.515754 0.000000 C12H13N 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 0 158.13509999999997 AuxInfo=1/0/N:9,10,4,12,13,7,11,8,5,2,3,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s1s5;s4;s5;s6;s7;s11s12;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2646572 0.6979283 0.4708723 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= 5460 NPrTT= 27807 LenC2= 5204 LenP2D= 18146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.02D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.920936660936 -518.995031237097 -0.074094576162 -519.115895162329 -0.120863925232 -519.116846830343 -0.000951668014 -519.126122278455 -0.009275448111 -519.126560016710 -0.000437738256 -519.126572596351 -0.000012579641 -519.126577388414 -0.000004792062 -519.126544111865 0.000033276548 -519.126544061838 0.000000050028 -519.126544351655 -0.000000289818 -519.126544508891 -0.000000157236 -519.126544526077 -0.000000017186 -519.126544526922 -0.000000000845 -519.126544527017 -0.000000000095 -519.126544527031 -0.000000000014 -519.126544527 16 5.163890858583e+02 -2.682331087839e+03 9.080131544624e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930947. 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= 12246 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= 6.25D-15 1.23D-09 XBig12= 4.59D+02 1.40D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.25D-15 1.23D-09 XBig12= 1.09D+02 2.16D+00. 78 vectors produced by pass 2 Test12= 6.25D-15 1.23D-09 XBig12= 5.22D-01 6.68D-02. 78 vectors produced by pass 3 Test12= 6.25D-15 1.23D-09 XBig12= 1.73D-04 1.16D-03. 46 vectors produced by pass 4 Test12= 6.25D-15 1.23D-09 XBig12= 2.79D-08 1.80D-05. 5 vectors produced by pass 5 Test12= 6.25D-15 1.23D-09 XBig12= 1.41D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.23D-09 XBig12= 6.12D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.033 12.811 147.745 3.388 -6.822 70.439 376.535 37.970 316.045 11.400 -26.990 112.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1075.900S Thu Mar 1 14:55:17 2018 -13.99063 -9.93597 -9.92957 -9.92562 -9.92063 -9.92046 -9.91060 -9.90953 -9.90886 -9.90827 -9.90311 -9.90026 -9.89458 -0.85992 -0.77134 -0.75528 -0.69900 -0.68208 -0.67139 -0.62833 -0.58814 -0.56483 -0.54944 -0.51876 -0.47298 -0.46256 -0.43523 -0.41264 -0.39589 -0.39301 -0.38231 -0.37710 -0.36885 -0.35702 -0.35413 -0.34601 -0.33896 -0.32052 -0.31449 -0.30304 -0.29880 -0.29600 -0.25741 -0.22389 -0.20262 -0.19757 -0.08011 -0.04432 -0.01685 0.04022 0.07362 0.09147 0.09813 0.11471 0.11598 0.12706 0.13120 0.13753 0.14117 0.14875 0.15058 0.15846 0.16246 0.16858 0.17553 0.18712 0.19532 0.21424 0.22263 0.23578 0.23788 0.24186 0.25067 0.25992 0.26480 0.26920 0.28167 0.29674 0.30653 0.31228 0.32110 0.32689 0.34233 0.34984 0.35272 0.35916 0.36595 0.37794 0.38059 0.38667 0.39495 0.40552 0.40966 0.41636 0.43379 0.43910 0.44071 0.45500 0.46524 0.47391 0.50282 0.53084 0.54803 0.55360 0.56671 0.57248 0.60738 0.62376 0.62736 0.64590 0.66414 0.68411 0.69555 0.74075 0.76673 0.82994 0.84735 0.87595 0.91163 0.91832 0.94277 0.95221 0.98787 0.99612 0.99881 1.01877 1.04650 1.08638 1.09380 1.11378 1.11989 1.13783 1.15858 1.16668 1.18288 1.20472 1.22432 1.26749 1.31642 1.32034 1.41870 1.47089 1.50266 22.29638 22.48450 22.56786 22.58404 22.59374 22.60832 22.63643 22.65051 22.68392 22.69041 22.76414 22.80049 31.56009 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 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.020834 0.294435 0.263945 -0.548006 0.308225 -0.053356 -0.383208 -0.544522 -0.687996 -0.841836 -0.310180 -0.267516 -0.229655 0.218083 0.229346 0.231895 0.243889 0.221569 0.221540 0.235348 0.232015 0.233075 0.237062 0.260509 0.225667 0.230505 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.020834 0.294435 0.263945 -0.100577 0.308225 -0.053356 -0.151313 -0.300632 -0.009539 -0.139684 -0.049671 -0.041849 0.000850 0.00000 -7.02851131e-01 1.02000597e+00 -1.52649993e-01 1.91032903e+02 1.28108434e+01 1.47744850e+02 3.38820786e+00 -6.82226277e+00 7.04393840e+01 -13.7485 -8.2916 -0.0007 -0.0003 0.0003 8.4657 71.8538 90.7437 112.6554 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 71.7654 90.7183 112.6540 144.0594 183.1144 206.8690 252.4237 283.7272 337.0941 345.6004 432.6079 442.6219 472.1077 503.2912 506.8037 553.1230 601.4644 661.3156 680.8756 724.6006 771.2270 784.6929 803.0988 824.9444 880.1028 901.0318 922.3067 961.7865 966.6131 994.9200 1000.6327 1023.2640 1036.1991 1058.9132 1085.9804 1101.9001 1149.9493 1177.6702 1211.5978 1246.1774 1255.4395 1277.4716 1313.3744 1332.5420 1376.1804 1379.7680 1392.5343 1402.7972 1429.6017 1453.4355 1465.7429 1471.8001 1474.7837 1484.6816 1499.2111 1509.4573 1560.0762 1577.3445 1619.8927 2973.5880 2982.9313 3003.1398 3049.6722 3052.2901 3080.0857 3080.6675 3087.5556 3100.5558 3127.0742 3141.0682 3155.9037 3170.6092 2.6266 3.5243 3.3347 1.0592 3.3861 1.0731 3.4222 3.2542 2.2686 4.3800 3.6985 4.1885 3.4668 3.1924 4.5419 5.5675 3.6390 4.8196 3.7761 4.3221 1.3507 1.3305 2.7746 4.5548 1.7670 2.6671 1.3530 2.2513 1.4667 1.3249 1.5173 2.1483 1.6043 2.1655 2.3091 1.7364 1.4846 1.3162 2.8516 1.4517 1.7454 1.6926 1.4424 4.4022 1.8915 2.9042 1.3098 1.2636 3.9629 2.5045 1.2560 1.0458 1.0467 1.0570 1.3183 1.8657 6.9535 7.0488 6.3437 1.0377 1.0350 1.0617 1.0984 1.0982 1.0992 1.0996 1.1007 1.0909 1.0850 1.0893 1.0955 1.0995 0.0080 0.0171 0.0249 0.0130 0.0669 0.0271 0.1285 0.1543 0.1519 0.3082 0.4078 0.4835 0.4553 0.4764 0.6873 1.0036 0.7756 1.2419 1.0314 1.3370 0.4733 0.4827 1.0544 1.8263 0.8064 1.2757 0.6781 1.2270 0.8074 0.7727 0.8951 1.3253 1.0149 1.4306 1.6045 1.2422 1.1567 1.0755 2.4663 1.3283 1.6208 1.6275 1.4659 4.6055 2.1107 3.2576 1.4964 1.4650 4.7719 3.1171 1.5898 1.3348 1.3413 1.3727 1.7457 2.5045 9.9712 10.3328 9.8076 5.4059 5.4258 5.6416 6.0190 6.0281 6.1439 6.1488 6.1825 6.1788 6.2509 6.3319 6.4287 6.5122 0.0381 0.5960 2.5017 0.0311 0.2933 0.0356 0.6379 1.5116 0.2150 0.8427 5.3124 3.2599 3.0937 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