Gaussian 09 GINC-KIMIK2099 CBGUSER 000009589 EM64L-G09RevD.01 16-Apr-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 114.081 0 1 AuxInfo=1/0/N:8,7,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:16O1N2C3C3C3C3C3CC3HHHHHHH/rB:;;s1s3;s3;s2s3;s5;s4;s2s7;s5;s6;s8;s8;s8;s7;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30180.inp" -scrdir="/scratch/" chk=000009589.chk nprocshared=8 mem=21GB #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 000009589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 5 5 6 7 7 8 8 8 9 4 6 9 4 5 6 8 7 10 11 9 15 12 13 14 16 1.2427 1.3518 1.352 1.4523 1.3905 1.3857 1.5201 1.3905 1.0866 1.0845 1.3856 1.0839 1.0932 1.0949 1.0932 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 1 1 3 3 3 7 2 2 3 5 5 9 4 4 4 12 12 13 2 2 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 5 6 6 3 8 8 7 10 10 3 11 11 9 15 15 12 13 14 13 14 14 7 16 16 116.3639 121.0267 121.0745 117.8987 123.5759 117.328 119.0961 119.7407 121.2537 119.0056 124.0507 113.0208 122.9285 117.9059 121.0202 121.0739 110.3415 109.2112 110.3421 107.8153 111.2181 107.8238 124.04 115.1728 120.7872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 5 5 6 6 4 4 6 6 4 4 5 5 1 1 1 3 3 3 3 3 10 10 5 5 15 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 9 9 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 3 11 7 16 1 8 1 8 7 10 7 10 2 11 2 11 12 13 14 12 13 14 9 15 9 15 2 16 2 16 0.0147 -179.995 -0.0197 179.9952 -0.0425 179.9991 179.967 0.0086 -179.9907 0.0019 0.0001 179.9927 179.9854 -0.004 -0.0054 -179.9948 118.3984 0.0569 -118.2954 -61.6406 -179.9821 61.6656 -0.0046 179.9986 -179.9973 0.0059 0.0151 179.9995 -179.9881 -0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2277 LenP2D= 8540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.32D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00500 0.01395 0.01971 0.02210 0.02215 0.02247 0.02266 0.02292 0.02293 0.02312 0.03184 0.05131 0.07308 0.10784 0.15896 0.16000 0.16000 0.16086 0.16186 0.16365 0.21205 0.22023 0.23433 0.24035 0.24984 0.26375 0.28886 0.34433 0.34465 0.34590 0.35226 0.35427 0.35473 0.35549 0.36311 0.43634 0.45543 0.46827 0.48584 0.53390 0.55373 0.85201 RFO step: Lambda=-2.51522794D-06. 1 2 3 0.00234710 0.00000925 0.00000000 0.00000545 0.00000117 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.39138 2.58003 2.58307 2.84659 2.68602 2.68468 2.87724 2.65976 2.06934 2.07097 2.67714 2.06798 2.09029 2.07900 2.09035 2.07102 2.04511 2.07897 2.14819 2.05602 2.09451 2.11243 2.07618 2.08057 2.06695 2.13567 2.16029 2.01009 2.11281 2.07027 2.11665 2.09627 1.93785 1.90416 1.93829 1.90548 1.87206 1.90541 2.15411 2.01879 2.11028 0.00014 3.14153 -0.00005 3.14146 -0.00610 -3.13626 3.13559 0.00543 -3.14127 0.00013 0.00022 -3.14156 3.14127 -0.00011 -0.00022 3.14158 2.10646 0.00563 -2.09538 -1.04669 3.13567 1.03466 -0.00015 3.14151 -3.14155 0.00011 0.00007 -3.14145 3.14159 0.00008 -0.00012 0.00018 -0.00006 -0.00008 0.00003 -0.00003 0.00015 0.00006 0.00001 -0.00001 0.00009 0.00000 0.00003 0.00006 -0.00004 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00010 -0.00002 -0.00007 0.00002 0.00007 -0.00009 -0.00001 -0.00007 0.00008 -0.00001 -0.00001 0.00002 0.00017 -0.00001 -0.00012 -0.00008 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00022 -0.00018 0.00021 -0.00019 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00021 -0.00022 -0.00014 0.00019 0.00018 0.00026 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00018 0.00001 0.00030 -0.00056 -0.00008 0.00043 0.00075 0.00020 0.00000 0.00003 -0.00004 0.00008 -0.00009 0.00021 -0.00013 0.00003 0.00004 0.00050 -0.00029 -0.00021 -0.00004 -0.00038 0.00045 0.00018 0.00044 -0.00062 0.00006 0.00037 -0.00043 0.00002 -0.00046 0.00044 0.00005 -0.00091 -0.00044 0.00042 0.00049 0.00044 -0.00010 -0.00003 0.00013 -0.00013 0.00007 0.00006 0.00013 0.00572 -0.00518 0.00560 -0.00530 -0.00031 -0.00013 -0.00020 -0.00002 0.00032 0.00011 0.00021 0.00000 -0.00514 -0.00510 -0.00478 0.00587 0.00591 0.00623 0.00014 0.00007 -0.00006 -0.00012 -0.00006 -0.00014 0.00000 -0.00008 -0.00026 0.00015 -0.00035 0.00013 0.00003 -0.00040 -0.00018 -0.00006 0.00000 -0.00006 0.00011 -0.00009 0.00006 -0.00008 0.00006 -0.00001 -0.00003 -0.00025 0.00010 0.00014 0.00047 0.00013 -0.00059 -0.00011 0.00012 -0.00001 -0.00003 -0.00072 0.00076 -0.00006 0.00028 -0.00023 0.00039 0.00045 0.00038 -0.00071 0.00015 -0.00070 0.00009 -0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00027 -0.00020 0.00027 -0.00020 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00063 -0.00028 0.00006 -0.00015 0.00020 0.00054 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00008 0.00017 -0.00005 -0.00042 -0.00005 0.00003 0.00057 0.00014 0.00001 -0.00003 0.00008 -0.00001 -0.00002 0.00013 -0.00007 0.00003 0.00000 0.00025 -0.00019 -0.00006 0.00044 -0.00024 -0.00014 0.00007 0.00055 -0.00063 0.00003 -0.00035 0.00032 -0.00004 -0.00018 0.00022 0.00043 -0.00045 -0.00007 -0.00030 0.00064 -0.00026 -0.00001 -0.00008 0.00009 -0.00014 0.00007 0.00006 0.00013 0.00598 -0.00538 0.00587 -0.00550 -0.00033 -0.00013 -0.00022 -0.00002 0.00033 0.00011 0.00022 0.00000 -0.00577 -0.00538 -0.00472 0.00572 0.00611 0.00676 0.00015 0.00008 -0.00005 -0.00012 -0.00007 -0.00014 0.00000 -0.00008 2.39130 2.58019 2.58302 2.84617 2.68597 2.68471 2.87781 2.65990 2.06935 2.07094 2.67722 2.06797 2.09026 2.07913 2.09027 2.07104 2.04512 2.07922 2.14801 2.05596 2.09495 2.11219 2.07604 2.08064 2.06750 2.13504 2.16032 2.00973 2.11314 2.07023 2.11647 2.09648 1.93828 1.90371 1.93823 1.90519 1.87270 1.90515 2.15410 2.01871 2.11037 -0.00001 -3.14159 0.00001 -3.14159 -0.00012 3.14154 3.14146 -0.00007 3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00000 0.00000 3.14158 2.10069 0.00026 -2.10010 -1.04097 -3.14140 1.04142 0.00000 3.14159 3.14159 -0.00001 -0.00001 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000092 0.009252 0.002348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.070840e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 3 4 5 5 6 7 7 8 8 8 9 4 6 9 4 5 6 8 7 10 11 9 15 12 13 14 16 1.2655 1.3653 1.3669 1.5064 1.4214 1.4207 1.5226 1.4075 1.095 1.0959 1.4167 1.0943 1.1061 1.1002 1.1062 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 5 1 1 3 3 3 7 2 2 3 5 5 9 4 4 4 12 12 13 2 2 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 5 6 6 3 8 8 7 10 10 3 11 11 9 15 15 12 13 14 13 14 14 7 16 16 117.1764 119.116 123.0825 117.8015 120.0067 121.0335 118.9565 119.2078 118.4275 122.3647 123.7753 115.1695 121.0553 118.6175 121.2752 120.1073 111.0304 109.1002 111.0561 109.1762 107.2611 109.1719 123.4215 115.6681 120.9104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 6 6 5 5 6 6 4 4 6 6 4 4 5 5 1 1 1 3 3 3 3 3 10 10 5 5 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 6 6 9 9 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 3 11 7 16 1 8 1 8 7 10 7 10 2 11 2 11 12 13 14 12 13 14 9 15 9 15 2 16 2 0.0078 -180.0037 -0.0031 -180.0074 -0.3498 180.3055 179.6561 0.3113 180.0183 0.0075 0.0128 -179.9981 -180.0185 -0.0064 -0.0127 179.9994 120.691 0.3228 -120.0562 -59.9712 -180.3394 59.2816 -0.0087 179.9953 180.0026 0.0066 0.0038 -179.9917 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,7,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:16O1N2C3C3C3C3C3CC3HHHHHHH/rB:;;s1s3;s3;s2s3;s5;s4;s2s7;s5;s6;s8;s8;s8;s7;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.789034 0.000000 2.376909 2.417655 0.000000 1.242674 3.735364 1.452322 0.000000 2.860532 2.795294 1.390455 2.474741 0.000000 3.617695 1.351807 1.385655 2.471175 2.378327 0.000000 4.248260 2.417665 2.405231 3.743530 1.390506 2.728668 0.000000 2.364209 4.257315 2.562648 1.520133 3.848015 2.910176 4.966811 0.000000 4.993050 1.352038 2.728807 4.180738 2.378389 2.297530 1.385570 5.075517 0.000000 2.603178 3.881747 2.163755 2.721163 1.086603 3.378027 2.139976 4.230338 3.363525 0.000000 3.985196 2.037167 2.174815 2.745136 3.386800 1.084468 3.810562 2.570203 3.244812 4.315059 0.000000 3.074077 4.165488 2.866812 2.158998 4.179618 2.902729 5.160062 1.093214 5.099976 4.679247 2.383775 0.000000 2.451902 5.336636 3.463290 2.145913 4.618726 3.985648 5.848531 1.094897 6.091136 4.792621 3.655568 1.768144 0.000000 3.073459 4.166047 2.866970 2.158964 4.179737 2.903172 5.160325 1.093157 5.100364 4.679264 2.384391 1.804200 1.768195 0.000000 4.936738 3.390774 3.395134 4.630168 2.159120 3.812262 1.083912 5.948433 2.155225 2.476071 4.893341 6.172862 6.769436 6.173096 0.000000 6.067718 2.062309 3.813039 5.264466 3.374375 3.261364 2.153125 6.114512 1.084983 4.276508 4.094107 6.084842 7.147894 6.085283 2.500376 0.000000 3.7728592 1.2402295 0.9390889 -9.93725 -9.93498 -9.93046 -9.89955 -0.97118 -0.89505 -0.76711 -0.73423 -0.67915 -0.61045 -0.59133 -0.52525 -0.48027 -0.46370 -0.42666 -0.41877 -0.41815 -0.37874 -0.37752 -0.36594 -0.34949 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-0.08431 -0.00010 -0.06552 -0.10990 0.17876 0.01143 0.01296 -0.09974 -0.05309 -0.05474 -0.01741 -0.00007 -0.34266 -0.94595 0.17921 -0.92660 -0.26086 0.35324 0.56948 0.01468 0.02541 0.01473 -0.01154 0.00645 0.00180 0.00320 0.00434 0.01527 0.00065 0.00010 0.00181 0.00088 0.00182 0.00232 0.00027 -0.00047 0.00154 0.00072 -0.00131 -0.00278 -0.00081 0.00109 0.00126 0.02131 0.00795 -0.00454 -0.06498 0.00511 -0.03418 -0.06763 0.00042 0.00006 0.02788 -0.07308 -0.08974 -0.10236 0.00001 -0.00002 0.00001 -0.13376 0.07351 -0.00001 -0.00001 0.00004 -0.33282 -0.00145 0.28983 0.39273 -0.74948 -0.36196 0.09917 -0.27503 0.00144 0.04604 0.78746 0.65183 0.03593 -0.00019 0.00076 -1.02777 -1.07511 0.01414 0.63568 0.00055 -0.29286 1.17932 1.27808 -0.00061 0.90474 -1.00104 1.50998 -0.00497 0.23394 0.11200 0.00042 0.31602 -0.31082 -1.96038 2.54130 -0.86385 -0.25822 -0.00095 1.32641 0.17353 -1.50845 -0.00103 -0.42141 -0.17774 -1.09089 0.11192 0.24071 0.94548 -0.02768 -0.15249 -0.61989 0.00203 0.92522 2.54270 -0.47374 3.18865 0.68556 -0.60428 -2.10429 0.00859 -0.11004 -0.07943 0.06727 -0.03706 -0.02964 -0.04483 0.03079 -0.10870 -0.00196 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13251 0.85917 0.97601 0.85936 1.27083 1.16626 0.94095 0.37768 0.28095 0.34581 1.15978 0.83027 0.89439 0.73907 0.98499 1.12657 0.81248 -0.05016 0.20087 0.28135 1.17427 0.81388 0.76151 0.37171 0.92793 0.93835 0.79698 -0.11222 -0.23795 0.23155 1.17458 0.81381 0.79567 0.32059 0.92645 0.89124 0.67078 0.07796 0.04394 0.16802 1.17438 0.81399 0.76214 0.51546 0.94318 0.96604 0.71116 0.03596 0.16294 0.19383 1.17437 0.81395 0.76390 0.56135 0.89115 0.97746 0.73945 0.14016 0.18839 0.21179 1.17435 0.81411 0.75803 0.48910 0.93730 0.94755 0.75791 -0.01195 0.07637 0.23751 1.17416 0.81424 0.72732 0.71518 0.92899 0.89963 0.92694 0.23572 0.17250 0.19856 1.17441 0.81413 0.77384 0.48274 0.96724 0.89574 0.73382 0.16244 0.13791 0.20993 0.51340 0.19733 0.52227 0.20462 0.50945 0.25311 0.50825 0.22536 0.50946 0.25302 0.51702 0.23707 0.52110 0.22364 -1.1621 0.1252 -0.0008 1.1688 -54.2185 -53.0183 -53.1654 13.1209 -0.0016 0.0020 -0.7511 0.4491 0.3020 13.1209 -0.0016 0.0020 -31.6624 -15.9037 0.0026 -1.3306 1.9984 -0.0048 2.7068 -0.2418 -0.0022 0.0024 -1058.5016 -398.4069 -60.5589 46.0938 -0.0179 11.8373 0.0068 0.0045 0.0015 -280.6681 -198.8058 -79.5508 0.0089 0.0012 -8.6248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,7,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:16O1N2C3C3C3C3C3CC3HHHHHHH/rB:;;s1s3;s3;s2s3;s5;s4;s2s7;s5;s6;s8;s8;s8;s7;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.860012 0.000000 2.403561 2.457425 0.000000 1.265463 3.841510 1.506351 0.000000 2.834592 2.845266 1.421380 2.524489 0.000000 3.704327 1.365291 1.420669 2.573644 2.433573 0.000000 4.240901 2.451243 2.440040 3.814031 1.407482 2.770958 0.000000 2.430278 4.385951 2.609235 1.522569 3.903882 3.022301 5.049270 0.000000 5.039099 1.366900 2.779622 4.285972 2.428590 2.331771 1.416683 5.197166 0.000000 2.485271 3.939907 2.168264 2.698819 1.095048 3.422651 2.197778 4.212649 3.441411 0.000000 4.079878 2.082720 2.196735 2.826797 3.440931 1.095909 3.866014 2.677526 3.302275 4.346586 0.000000 3.162169 4.280027 2.908160 2.179568 4.245672 2.991077 5.248902 1.106132 5.216868 4.685133 2.458070 0.000000 2.535362 5.468433 3.518546 2.150534 4.673743 4.103147 5.928660 1.100157 6.213510 4.767388 3.769061 1.798145 0.000000 3.159095 4.273769 2.903711 2.179915 4.239994 2.986031 5.242003 1.106164 5.209744 4.680305 2.455273 1.781362 1.798124 0.000000 4.925778 3.427556 3.443756 4.707394 2.185815 3.864446 1.094326 6.036362 2.181714 2.561808 4.958833 6.271080 6.853263 6.263924 0.000000 6.120392 2.089799 3.874961 5.381252 3.431733 3.305678 2.191618 6.253098 1.095935 4.368865 4.166460 6.219820 7.286171 6.212320 2.528606 0.000000 3.6283197 1.2000659 0.9069740 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2269 LenP2D= 8487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.50D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -400.224012603125 -400.272769056733 -0.048756453609 -400.320917518443 -0.048148461710 -400.066726490131 0.254191028312 -400.358096034455 -0.291369544324 -400.377938154528 -0.019842120073 -400.378042151008 -0.000103996481 -400.378046630066 -0.000004479058 -400.378047855092 -0.000001225026 -400.378064656535 -0.000016801443 -400.378064589617 0.000000066918 -400.378064738991 -0.000000149373 -400.378064756373 -0.000000017382 -400.378064766142 -0.000000009770 -400.378064766474 -0.000000000332 -400.378064766496 -0.000000000022 -400.378064766494 0.000000000003 -400.378064766 17 3.990652387170e+02 -1.743387426805e+03 5.388083965516e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15901404. IVT= 52486 IEndB= 52486 NGot= 2818572288 MDV= 2803611273 LenX= 2803611273 LenY= 2803600016 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.57212031e-01 4.92487219e-02 -3.18934993e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.008699882 -0.037075967 -0.000018803 -0.005524620 0.008789954 0.000034097 0.002296194 -0.003345768 -0.000023747 0.025970999 0.024625302 0.000081212 -0.002900522 -0.025359797 -0.000013704 -0.010490163 0.025844992 -0.000020774 0.000576940 -0.014087173 0.000018609 0.002026048 -0.002043788 -0.000083616 -0.020033816 0.011617454 -0.000027628 0.007641450 -0.002608258 0.000001770 0.007376584 0.004355080 0.000000898 -0.003055560 0.008612433 -0.003320899 0.003064127 -0.003286570 0.000007990 -0.003060340 0.008616789 0.003362363 -0.004431639 -0.005030391 0.000001001 -0.008155564 0.000375709 0.000001231 0.037075967 0.010692898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -400.386451838375 -400.386492907722 -0.000041069347 -400.386492814909 0.000000092812 -400.386493209136 -0.000000394226 -400.386493384564 -0.000000175428 -400.386493405061 -0.000000020497 -400.386493405779 -0.000000000718 -400.386493405851 -0.000000000072 -400.386493405861 -0.000000000010 -400.386493406 9 3.984539745902e+02 -1.729319764142e+03 5.321863191295e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15900614. IVT= 52486 IEndB= 52486 NGot= 2818572288 MDV= 2803611273 LenX= 2803611273 LenY= 2803600016 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= 5460 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 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 -18.766618 -14.016907 -10.005226 -9.957896 -9.956544 -9.940767 -9.939463 -9.934622 -9.909836 -0.961360 -0.882350 -0.754371 -0.723133 -0.680451 -0.602042 -0.584665 -0.515852 -0.479426 -0.454721 -0.428201 -0.414608 -0.410676 -0.379038 -0.370649 -0.368229 -0.352114 -0.340456 -0.328639 -0.273693 -0.258371 -0.224014 -0.209939 -0.112144 -0.075838 -0.027677 0.078612 0.081797 0.096672 0.111646 0.127011 0.127579 0.130847 0.162318 0.166442 0.173241 0.191975 0.218624 0.222672 0.236665 0.249206 0.256080 0.260445 0.290029 0.300781 0.320755 0.322475 0.334609 0.345263 0.364127 0.368676 0.386165 0.394751 0.406687 0.411345 0.433440 0.451925 0.460325 0.487620 0.548282 0.554778 0.585787 0.607105 0.615240 0.631294 0.660695 0.687545 0.744603 0.777334 0.813210 0.848028 0.878239 0.905009 0.928757 0.934075 1.011209 1.044650 1.061411 1.094265 1.110096 1.157542 1.252373 1.301942 1.342375 1.461741 1.646815 22.287044 22.455221 22.536037 22.572255 22.601600 22.635034 22.704851 31.506176 41.526778 29.117184 22.046415 15.956907 15.954371 15.955895 15.953633 15.954655 15.955069 15.954613 2.621940 1.837624 1.754361 1.630152 1.524516 1.628500 1.572059 1.534219 1.256602 1.480918 1.506282 1.195454 1.042334 1.694036 1.080228 1.322735 1.706895 1.472292 1.576116 1.362566 1.332772 2.080401 2.165242 1.753656 1.602987 1.799016 1.884166 1.217494 1.144859 1.372581 1.146705 1.258336 1.226791 1.111436 1.282527 1.272522 1.839457 1.243851 1.357278 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-0.24738 3.10469 0.56618 -0.57934 -2.00719 -0.02828 -0.11056 -0.07029 -0.05502 -0.03633 -0.03139 0.05351 -0.01382 -0.11062 -0.00148 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13256 0.85913 0.97780 0.87092 1.28911 1.12672 0.94371 0.40067 0.26871 0.35333 1.15982 0.83027 0.89457 0.75014 0.97902 1.11722 0.81144 -0.03425 0.20260 0.28588 1.17438 0.81395 0.75694 0.44635 0.90397 0.92122 0.77901 -0.10079 -0.21745 0.24114 1.17466 0.81385 0.79546 0.35027 0.91001 0.88074 0.65665 0.07577 0.02805 0.17268 1.17444 0.81404 0.76244 0.53228 0.93386 0.95421 0.70495 0.02619 0.15099 0.20132 1.17442 0.81401 0.76250 0.57669 0.87936 0.96232 0.73655 0.13399 0.17923 0.21943 1.17440 0.81415 0.75764 0.51025 0.92638 0.93571 0.75120 -0.01106 0.07644 0.24376 1.17419 0.81428 0.72581 0.72302 0.92686 0.89206 0.92197 0.22912 0.16896 0.20110 1.17447 0.81417 0.77335 0.50071 0.95726 0.88020 0.72999 0.15295 0.12945 0.21691 0.50804 0.20531 0.51735 0.22539 0.50356 0.25606 0.50538 0.23214 0.50348 0.25583 0.51262 0.24900 0.51541 0.23527 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C H H H H H H H -0.222667 0.003292 0.281308 0.141851 -0.254715 -0.438506 -0.178878 -0.777375 -0.329455 0.286646 0.257263 0.240382 0.262474 0.240687 0.238375 0.249319 0.00000 -3.14071543e-01 1.42679308e-01 -1.33802955e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7983 0.3627 -0.0034 0.8768 -53.3067 -53.0667 -53.7924 13.6439 -0.0177 0.0012 0.0819 0.3219 -0.4038 13.6439 -0.0177 0.0012 -27.5664 -13.6601 0.0942 0.2314 2.2349 0.0516 3.3669 -0.0498 0.0199 0.0174 -1081.6423 -410.7257 -61.8442 52.9919 0.0542 17.0594 -0.0051 0.1629 0.0309 -290.5869 -207.1376 -82.3066 0.0125 0.0227 -8.1709 0 -400.3864934 9.608E-9 2.529E-4 0.060903,0.239297,-0.3002,10.1438745,-0.0131325,0.0008612 C01 [X(C7H7N1O1)] -0.3140715 0.1426793 -0.001338 @ -0.000013164 0.000122650 -0.000485400 -0.000198849 -0.000023281 0.000047517 0.000038349 0.000075872 -0.000412545 -0.000116231 -0.000323767 0.001417618 0.000115942 0.000058038 -0.000047039 0.000292870 -0.000057613 -0.000064822 -0.000045112 -0.000113158 0.000044515 -0.000136890 0.000199774 -0.000467350 0.000016253 0.000144425 0.000003686 -0.000072423 -0.000044514 0.000001792 -0.000059580 0.000024807 -0.000002827 0.000101398 0.000047158 -0.000025127 0.000068042 -0.000010655 -0.000017661 0.000021121 -0.000110197 0.000023498 0.000005972 -0.000002332 0.000002454 -0.000017698 0.000012792 -0.000018308 114.081 AuxInfo=1/0/N:8,7,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:16O1N2C3C3C3C3C3CC3HHHHHHH/rB:;;s1s3;s3;s2s3;s5;s4;s2s7;s5;s6;s8;s8;s8;s7;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000009589 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,7,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:16O1N2C3C3C3C3C3CC3HHHHHHH/rB:;;s1s3;s3;s2s3;s5;s4;s2s7;s5;s6;s8;s8;s8;s7;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22759.inp" -scrdir="/scratch/" chk=000009589-Freq.chk nprocshared=8 mem=21GB #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 000009589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 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 (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| 0.001417 0.000253 0.009314 0.003008 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.439063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 398.2929496447 104 244 104 32 32 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,7,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:16O1N2C3C3C3C3C3CC3HHHHHHH/rB:;;s1s3;s3;s2s3;s5;s4;s2s7;s5;s6;s8;s8;s8;s7;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.860012 0.000000 2.403561 2.457426 0.000000 1.265463 3.841510 1.506351 0.000000 2.834592 2.845267 1.421380 2.524489 0.000000 3.704328 1.365290 1.420670 2.573645 2.433573 0.000000 4.240900 2.451243 2.440040 3.814031 1.407482 2.770959 0.000000 2.430278 4.385951 2.609235 1.522569 3.903881 3.022302 5.049270 0.000000 5.039099 1.366901 2.779622 4.285973 2.428590 2.331772 1.416683 5.197167 0.000000 2.485271 3.939907 2.168263 2.698819 1.095048 3.422651 2.197778 4.212648 3.441411 0.000000 4.079879 2.082719 2.196736 2.826798 3.440932 1.095909 3.866014 2.677527 3.302276 4.346587 0.000000 3.162169 4.280026 2.908159 2.179567 4.245672 2.991077 5.248901 1.106131 5.216868 4.685133 2.458070 0.000000 2.535363 5.468433 3.518545 2.150534 4.673743 4.103147 5.928660 1.100157 6.213511 4.767388 3.769061 1.798145 0.000000 3.159095 4.273768 2.903711 2.179915 4.239995 2.986031 5.242003 1.106165 5.209744 4.680305 2.455273 1.781362 1.798125 0.000000 4.925778 3.427556 3.443756 4.707394 2.185815 3.864445 1.094325 6.036362 2.181713 2.561807 4.958833 6.271080 6.853263 6.263924 0.000000 6.120393 2.089800 3.874961 5.381253 3.431734 3.305678 2.191618 6.253098 1.095935 4.368865 4.166461 6.219820 7.286172 6.212320 2.528605 0.000000 C7H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,7,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:16O1N2C3C3C3C3C3CC3HHHHHHH/rB:;;s1s3;s3;s2s3;s5;s4;s2s7;s5;s6;s8;s8;s8;s7;s9;/rC:;;;;;;;;;;;;;;;; 3.6283187 1.2000659 0.9069739 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= 2346 NPrTT= 12145 LenC2= 2269 LenP2D= 8487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.50D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -400.237346061505 -400.281852582534 -0.044506521029 -400.328889206258 -0.047036623724 -400.085026558383 0.243862647875 -400.367886623603 -0.282860065220 -400.386296065925 -0.018409442322 -400.386404942772 -0.000108876848 -400.386408538822 -0.000003596050 -400.386411883672 -0.000003344850 -400.386516476432 -0.000104592760 -400.386516451105 0.000000025327 -400.386516534285 -0.000000083180 -400.386516556942 -0.000000022657 -400.386516565427 -0.000000008484 -400.386516565834 -0.000000000407 -400.386516565874 -0.000000000040 -400.386516565872 0.000000000002 -400.386516566 17 3.984539301603e+02 -1.729319657422e+03 5.321862610508e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15900786. IVT= 52658 IEndB= 52658 NGot= 2818572288 MDV= 2803611101 LenX= 2803611101 LenY= 2803599844 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818572020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15894285. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.52D-15 1.96D-09 XBig12= 2.48D+02 1.17D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.52D-15 1.96D-09 XBig12= 6.25D+01 1.68D+00. 48 vectors produced by pass 2 Test12= 4.52D-15 1.96D-09 XBig12= 3.78D-01 8.50D-02. 48 vectors produced by pass 3 Test12= 4.52D-15 1.96D-09 XBig12= 1.08D-04 1.35D-03. 34 vectors produced by pass 4 Test12= 4.52D-15 1.96D-09 XBig12= 3.45D-08 2.80D-05. 5 vectors produced by pass 5 Test12= 4.52D-15 1.96D-09 XBig12= 4.67D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 4.52D-15 1.96D-09 XBig12= 6.92D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 233 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.390 -0.161 87.427 0.028 0.020 38.763 217.145 -23.937 196.368 0.039 0.124 58.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT323.600S 2017-04-16T18:51:40.000+02:00 -18.76661 -14.01691 -10.00522 -9.95790 -9.95655 -9.94077 -9.93947 -9.93463 -9.90983 -0.96136 -0.88236 -0.75437 -0.72313 -0.68045 -0.60204 -0.58467 -0.51585 -0.47943 -0.45472 -0.42820 -0.41461 -0.41067 -0.37904 -0.37065 -0.36823 -0.35211 -0.34046 -0.32864 -0.27370 -0.25837 -0.22401 -0.20994 -0.11214 -0.07584 -0.02768 0.07861 0.08180 0.09667 0.11164 0.12701 0.12758 0.13085 0.16232 0.16644 0.17324 0.19198 0.21862 0.22267 0.23666 0.24920 0.25607 0.26044 0.29003 0.30078 0.32075 0.32246 0.33461 0.34526 0.36413 0.36867 0.38616 0.39475 0.40669 0.41135 0.43344 0.45192 0.46033 0.48760 0.54828 0.55478 0.58579 0.60710 0.61524 0.63130 0.66068 0.68757 0.74460 0.77735 0.81322 0.84802 0.87824 0.90500 0.92876 0.93406 1.01121 1.04465 1.06140 1.09427 1.11009 1.15754 1.25238 1.30194 1.34237 1.46173 1.64680 22.28704 22.45522 22.53604 22.57225 22.60160 22.63503 22.70485 31.50617 41.52678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C H H H H H H H -0.222661 0.003263 0.281263 0.141887 -0.254728 -0.438495 -0.178900 -0.777379 -0.329442 0.286664 0.257284 0.240385 0.262470 0.240691 0.238377 0.249324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.222661 0.003263 0.281263 0.141887 0.031936 -0.181211 0.059476 -0.033834 -0.080118 0.00000 3.06602019e-01 -1.58146382e-01 -1.39231522e-03 1.13389937e+02 -1.60878635e-01 8.74271018e+01 2.84277719e-02 1.96797244e-02 3.87629306e+01 -5.0476 -0.0005 0.0006 0.0008 13.8607 15.0444 63.9417 148.1516 149.4782 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 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 63.8590 148.1403 149.4655 207.5559 356.1161 365.9383 412.0702 451.8300 575.3360 601.5411 615.2931 716.2640 742.1659 823.9739 923.9224 949.4998 963.0382 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