Gaussian 09 GINC-KIMIK2020 CBGUSER 000242397 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,9,13,11,12,7,8,10,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s5;s5;s3;s2s3;s7;s8;s11s12;s10;s4;s7;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4726.inp" -scrdir="/scratch/" chk=000242397.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 1 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 9 10 11 11 12 12 13 14 14 14 6 10 4 9 10 6 15 6 7 8 11 16 12 17 18 19 20 14 13 21 13 22 23 24 25 26 1.2157 1.2133 1.405 1.494 1.4522 1.4136 1.0245 1.4967 1.4017 1.401 1.3976 1.0916 1.3976 1.0899 1.1087 1.0996 1.1026 1.4938 1.3989 1.0897 1.3992 1.0894 1.0901 1.1045 1.1015 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 3 6 6 6 7 1 1 4 5 5 11 5 5 12 3 3 3 18 18 19 2 2 3 7 7 13 8 8 13 11 11 12 10 10 10 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 10 10 6 15 15 7 8 8 4 5 5 11 16 16 12 17 17 18 19 20 19 20 20 3 14 14 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 113.9643 117.6975 115.5868 123.3635 112.2822 121.7722 118.3036 121.203 120.4685 121.3922 125.0 113.5621 119.6153 119.9791 120.4022 119.5944 120.3817 120.0196 108.3642 109.7935 112.9701 108.1709 107.8978 109.5107 117.0952 124.5677 118.0844 120.0657 119.8652 120.068 120.0952 119.9024 120.002 120.1552 119.9264 119.9177 110.5277 110.3749 113.0851 107.1436 107.6475 107.8308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 4 4 4 10 10 10 4 4 9 9 3 3 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 16 16 5 5 17 17 2 2 2 3 3 3 7 7 21 21 8 8 22 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 6 15 6 15 18 19 20 18 19 20 2 14 2 14 1 5 1 5 1 4 1 4 11 16 11 16 12 17 12 17 13 21 13 21 13 22 13 22 24 25 26 24 25 26 12 23 12 23 11 23 11 23 71.1957 -90.8184 -68.9 129.0859 179.7475 61.7983 -60.7538 -39.2848 -157.234 80.2139 168.832 -16.676 29.3697 -156.1383 9.0779 -173.2649 169.4392 -12.9036 -53.2733 129.1682 124.9191 -52.6395 179.1057 -0.2268 0.8995 -178.433 -178.8354 0.4104 -0.682 178.5638 -0.4834 179.9093 178.8462 -0.761 0.0484 179.8224 -179.2002 0.5738 -110.2241 8.1238 129.0128 75.7322 -165.9199 -45.0309 -0.1443 -179.8467 179.4621 -0.2402 0.3636 -179.934 -179.4102 0.2922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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= 5886 NPrTT= 30220 LenC2= 5419 LenP2D= 18428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.89D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00226 0.00667 0.00916 0.01185 0.01432 0.01541 0.01649 0.01728 0.02084 0.02098 0.02101 0.02106 0.02110 0.02114 0.02114 0.02226 0.03693 0.04600 0.07142 0.07212 0.07586 0.07604 0.15412 0.15583 0.15868 0.15992 0.15999 0.16000 0.16010 0.16021 0.16053 0.16177 0.16257 0.16468 0.21807 0.22002 0.22007 0.23558 0.24097 0.24706 0.24879 0.25104 0.25780 0.28481 0.30558 0.32468 0.32757 0.33052 0.33211 0.33444 0.33528 0.33700 0.34006 0.34628 0.34784 0.34825 0.34866 0.34949 0.36729 0.40634 0.41812 0.42201 0.43471 0.43861 0.45705 0.45803 0.46099 0.46678 0.48156 0.88665 0.98507 RFO step: Lambda=-1.21204066D-07. 1 2 3 0.00206377 0.00000327 0.00000000 0.00000311 0.00000036 0.00000036 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 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 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 2.39047 2.38738 2.65200 2.79112 2.66636 2.65386 1.93391 2.84372 2.68066 2.68461 2.66405 2.06906 2.66852 2.07244 2.08002 2.08812 2.08710 2.87731 2.67476 2.06972 2.67230 2.06989 2.07019 2.08812 2.07818 2.08512 2.04302 2.10082 2.11454 2.11959 2.03709 2.10498 2.04829 2.15043 2.08416 2.12290 2.15076 2.00953 2.09974 2.06512 2.11829 2.09724 2.10837 2.07660 1.86933 1.92947 1.92254 1.91333 1.91155 1.91702 2.09634 2.15264 2.03420 2.09627 2.09230 2.09461 2.09653 2.09182 2.09477 2.09219 2.09630 2.09463 1.92182 1.88240 1.96070 1.90065 1.88300 1.91468 1.42888 -1.49242 -1.47801 1.88387 -3.09366 1.10588 -1.01603 -0.18873 -2.27237 1.88890 3.05512 -0.08919 0.15796 -2.98635 0.02926 -3.10893 2.94209 -0.19611 -0.40215 2.73599 2.71263 -0.43242 3.13862 0.00528 0.02278 -3.11055 -3.13282 -0.03909 -0.01857 3.07516 -0.00939 3.13616 3.12369 -0.01395 0.00099 3.13001 -3.09361 0.03541 -1.90498 0.16686 2.27903 1.23942 -2.97192 -0.85975 -0.00838 -3.13773 3.12926 -0.00009 0.01256 -3.14126 -3.11644 0.01292 -0.00014 -0.00005 -0.00005 -0.00004 -0.00006 0.00006 -0.00001 0.00003 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00007 0.00010 -0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00015 -0.00008 -0.00013 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00004 0.00000 -0.00003 0.00006 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00007 0.00005 0.00007 0.00034 -0.00005 0.00009 -0.00008 0.00002 -0.00002 0.00000 -0.00010 0.00013 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00008 0.00007 -0.00015 0.00016 0.00001 0.00003 0.00002 -0.00007 0.00020 -0.00004 -0.00016 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00042 -0.00004 -0.00018 0.00014 -0.00005 -0.00028 -0.00023 0.00001 -0.00241 -0.00217 0.00033 0.00029 0.00027 0.00249 0.00245 0.00243 0.00179 0.00187 -0.00044 -0.00036 0.00001 0.00007 -0.00022 -0.00016 -0.00057 -0.00064 -0.00067 -0.00074 0.00003 -0.00001 0.00012 0.00009 -0.00005 -0.00005 -0.00015 -0.00016 -0.00004 -0.00004 0.00000 0.00000 0.00009 0.00002 0.00010 0.00003 -0.00445 -0.00407 -0.00456 -0.00454 -0.00416 -0.00465 -0.00003 0.00003 -0.00002 0.00004 0.00000 -0.00006 0.00007 0.00001 -0.00005 -0.00001 -0.00001 -0.00006 -0.00012 0.00014 0.00000 0.00004 0.00004 0.00002 0.00002 0.00001 0.00000 0.00001 0.00003 -0.00005 0.00004 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00011 0.00004 -0.00017 0.00002 0.00004 0.00006 -0.00009 0.00013 -0.00004 0.00004 -0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00005 0.00028 -0.00022 0.00003 0.00016 -0.00012 -0.00012 -0.00013 0.00015 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00014 0.00000 0.00001 0.00004 -0.00006 -0.00013 -0.00024 -0.00088 -0.00011 -0.00075 -0.00238 -0.00262 -0.00234 -0.00248 -0.00272 -0.00244 -0.00015 -0.00025 -0.00005 -0.00015 -0.00019 -0.00027 0.00047 0.00039 0.00021 0.00029 0.00017 0.00026 0.00004 -0.00006 0.00007 -0.00002 0.00003 -0.00009 -0.00001 -0.00013 -0.00007 -0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00007 0.00010 -0.00172 -0.00159 -0.00175 -0.00161 -0.00149 -0.00164 0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00001 0.00001 -0.00014 -0.00002 -0.00016 -0.00014 -0.00025 0.00015 0.00002 0.00001 0.00003 0.00003 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00006 0.00000 -0.00002 0.00001 0.00004 0.00001 0.00001 -0.00004 0.00002 0.00012 0.00016 0.00010 0.00017 -0.00003 0.00013 -0.00002 -0.00007 0.00011 -0.00004 -0.00006 0.00011 -0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00001 0.00012 -0.00006 0.00004 0.00019 -0.00010 -0.00019 0.00007 0.00011 -0.00017 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00005 0.00001 0.00002 -0.00003 0.00057 -0.00004 -0.00016 0.00018 -0.00012 -0.00041 -0.00047 -0.00087 -0.00252 -0.00292 -0.00205 -0.00232 -0.00207 0.00001 -0.00026 -0.00002 0.00164 0.00162 -0.00050 -0.00051 -0.00018 -0.00020 0.00025 0.00023 -0.00036 -0.00034 -0.00050 -0.00048 0.00007 -0.00007 0.00020 0.00006 -0.00002 -0.00014 -0.00016 -0.00029 -0.00011 -0.00007 0.00003 0.00007 0.00004 0.00001 0.00016 0.00013 -0.00617 -0.00566 -0.00631 -0.00616 -0.00564 -0.00629 -0.00001 0.00005 -0.00005 0.00002 0.00005 -0.00002 0.00008 0.00001 2.39034 2.38736 2.65184 2.79099 2.66612 2.65400 1.93393 2.84374 2.68070 2.68464 2.66409 2.06906 2.66848 2.07245 2.08002 2.08812 2.08716 2.87731 2.67474 2.06972 2.67234 2.06990 2.07020 2.08807 2.07819 2.08523 2.04318 2.10093 2.11471 2.11956 2.03721 2.10496 2.04822 2.15054 2.08412 2.12284 2.15087 2.00948 2.09975 2.06511 2.11829 2.09727 2.10832 2.07662 1.86945 1.92941 1.92258 1.91352 1.91146 1.91684 2.09641 2.15275 2.03403 2.09626 2.09229 2.09463 2.09652 2.09188 2.09471 2.09220 2.09632 2.09460 1.92239 1.88236 1.96054 1.90083 1.88288 1.91427 1.42841 -1.49329 -1.48054 1.88095 -3.09572 1.10356 -1.01810 -0.18872 -2.27264 1.88889 3.05676 -0.08756 0.15746 -2.98686 0.02908 -3.10913 2.94234 -0.19587 -0.40250 2.73565 2.71213 -0.43290 3.13868 0.00521 0.02298 -3.11049 -3.13284 -0.03923 -0.01873 3.07488 -0.00950 3.13609 3.12372 -0.01388 0.00103 3.13001 -3.09345 0.03554 -1.91116 0.16120 2.27272 1.23326 -2.97757 -0.86604 -0.00839 -3.13767 3.12920 -0.00007 0.01261 -3.14128 -3.11636 0.01293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000025 0.007783 0.002064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.893116e-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 1 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 9 10 11 11 12 12 13 14 14 14 6 10 4 9 10 6 15 6 7 8 11 16 12 17 18 19 20 14 13 21 13 22 23 24 25 26 1.265 1.2633 1.4034 1.477 1.411 1.4044 1.0234 1.5048 1.4185 1.4206 1.4098 1.0949 1.4121 1.0967 1.1007 1.105 1.1044 1.5226 1.4154 1.0952 1.4141 1.0953 1.0955 1.105 1.0997 1.1034 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 3 3 6 6 6 7 1 1 4 5 5 11 5 5 12 3 3 3 18 18 19 2 2 3 7 7 13 8 8 13 11 11 12 10 10 10 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 10 10 6 15 15 7 8 8 4 5 5 11 16 16 12 17 17 18 19 20 19 20 20 3 14 14 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 117.0565 120.3683 121.154 121.4434 116.7164 120.6062 117.3584 123.2104 119.4136 121.6331 123.2292 115.1373 120.3062 118.3229 121.3691 120.1629 120.8008 118.9806 107.1047 110.5502 110.1536 109.6255 109.524 109.8373 120.1113 123.3372 116.5513 120.1072 119.88 120.0124 120.1224 119.8524 120.0213 119.8736 120.1094 120.0133 110.1124 107.8538 112.3401 108.8994 107.8879 109.703 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 9 9 10 10 4 4 4 10 10 10 4 4 9 9 3 3 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 16 16 5 5 17 17 2 2 2 3 3 3 7 7 21 21 8 8 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 6 15 6 15 18 19 20 18 19 20 2 14 2 14 1 5 1 5 1 4 1 4 11 16 11 16 12 17 12 17 13 21 13 21 13 22 13 22 24 25 26 24 25 26 12 23 12 23 11 23 11 81.8688 -85.5094 -84.6838 107.9379 -177.2538 63.3623 -58.2142 -10.8135 -130.1974 108.2261 175.0455 -5.1101 9.0502 -171.1053 1.6767 -178.1285 168.5692 -11.236 -23.0413 156.7605 155.4222 -24.776 179.8295 0.3028 1.3053 -178.2215 -179.4974 -2.2396 -1.064 176.1938 -0.5378 179.6886 178.9743 -0.7994 0.0564 179.3362 -177.251 2.0287 -109.1476 9.5604 130.5787 71.0135 -170.2785 -49.2603 -0.4802 -179.7785 179.2932 -0.0052 0.7198 -179.9812 -178.5588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,9,13,11,12,7,8,10,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s5;s5;s3;s2s3;s7;s8;s11s12;s10;s4;s7;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.011832 0.000000 2.828158 2.277229 0.000000 2.294845 3.523474 1.405029 0.000000 2.409435 5.673018 3.769691 2.435106 0.000000 1.215699 4.237212 2.481274 1.413552 1.496714 0.000000 3.035873 6.686407 4.783378 3.557369 1.401686 2.488837 0.000000 3.509860 6.246063 4.380688 3.000163 1.400974 2.524980 2.432884 0.000000 3.268918 2.732799 1.494026 2.431344 4.431303 3.162030 5.095942 5.327848 0.000000 3.141824 1.213271 1.452166 2.445323 4.557404 3.180991 5.663331 5.049517 2.492966 0.000000 4.378101 8.004425 6.040091 4.732406 2.419515 3.776992 1.397569 2.802788 6.402756 6.935443 0.000000 4.717064 7.641701 5.728314 4.331329 2.418661 3.800528 2.801976 1.397591 6.589401 6.445602 2.425156 0.000000 5.067031 8.420316 6.437057 5.043630 2.791115 4.287360 2.422615 2.423289 7.049826 7.268213 1.398902 1.399242 0.000000 3.272024 2.400037 2.526412 2.833887 4.418601 3.278000 5.666157 4.606180 3.826830 1.493821 6.811711 5.961230 6.936338 0.000000 3.209591 4.224945 2.028646 1.024535 2.611605 2.138437 3.704804 2.869297 2.925948 3.190982 4.684839 4.060381 4.828877 3.536724 0.000000 2.884280 6.599544 4.821920 3.810720 2.164625 2.682768 1.091648 3.420172 4.841279 5.706892 2.165424 3.893475 3.414473 5.908782 4.114649 0.000000 3.725533 5.791172 4.093729 2.841399 2.166803 2.748712 3.421382 1.089878 5.272366 4.579272 3.892579 2.159908 3.410873 3.956053 2.684162 4.320784 0.000000 4.098771 2.332292 2.122488 3.359285 5.483433 4.144872 6.179224 6.330687 1.108666 2.606239 7.500580 7.626551 8.137959 4.088879 3.844485 5.887276 6.173177 0.000000 3.926218 3.688371 2.133979 2.720781 4.563557 3.557817 5.114177 5.410790 1.099603 3.391576 6.311666 6.555403 6.944255 4.648897 2.847573 4.890468 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7.422413 0.000000 4.194066 2.569972 3.439885 3.920170 5.471327 4.341646 6.706960 5.595293 4.627494 2.142595 7.838882 6.913853 7.928267 1.101547 4.591782 6.927941 4.878190 4.673420 5.507361 4.970622 8.798035 7.290654 8.941340 1.775025 0.000000 3.719503 3.179957 2.762741 2.743714 4.233971 3.370959 5.591256 4.109544 4.229163 2.172849 6.599126 5.405083 6.521156 1.097381 3.166519 6.018716 3.280041 4.607782 4.852477 4.705406 7.626195 5.717028 7.507469 1.777411 1.777061 0.000000 1.7964353 0.3438316 0.3209085 -10.00295 -9.93247 -9.92587 -9.92297 -9.92265 -9.92222 -9.92127 -9.92087 -9.89542 -0.99967 -0.97893 -0.92065 -0.80709 -0.76895 -0.70661 -0.69899 -0.68487 -0.62682 -0.59737 -0.57001 -0.55481 -0.51934 -0.49962 -0.46297 -0.44782 -0.43410 -0.42638 -0.41175 -0.40329 -0.39599 -0.38546 -0.37586 -0.36506 -0.35904 -0.35835 -0.34337 -0.33767 -0.33040 -0.32057 -0.31584 -0.25701 -0.25336 -0.24851 -0.23108 -0.21184 -0.20577 -0.07078 -0.05508 -0.02677 -0.02061 0.05570 0.07524 0.08024 0.08816 0.10513 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55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75568 -18.73998 -14.06154 -14.05676 -10.01742 -10.00295 -9.93247 -9.92587 -9.92297 -9.92265 -9.92222 -9.92127 -9.92087 -9.89542 -0.99967 -0.97893 -0.92065 -0.80709 -0.76895 -0.70661 -0.69899 -0.68487 -0.62682 -0.59737 -0.57001 -0.55481 -0.51934 -0.49962 -0.46297 -0.44782 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85922 0.97134 0.84445 1.27746 1.03620 1.09826 0.37648 0.32957 0.26777 1.13244 0.85925 0.97228 0.83483 1.07949 1.17532 1.15838 0.22443 0.38501 0.40067 1.15941 0.83085 0.83879 0.73253 0.84435 1.00883 1.14845 0.05889 0.16624 0.32363 1.15922 0.83109 0.82671 0.73706 0.87894 1.17606 1.02371 0.10697 0.43774 0.21988 1.17430 0.81390 0.75563 0.42058 0.90246 0.92760 0.79989 -0.10142 -0.22283 0.21060 1.17448 0.81388 0.79281 0.25932 0.91831 0.76530 0.83154 0.10657 0.15557 0.06924 1.17437 0.81399 0.75432 0.55110 0.92395 0.94055 0.75889 0.05008 0.19407 0.22142 1.17436 0.81402 0.75279 0.54018 0.93725 0.92576 0.76651 0.12970 0.12214 0.23866 1.17426 0.81437 0.73386 0.69825 0.97226 0.77089 0.94106 0.22225 0.09125 0.20138 1.17459 0.81407 0.80316 0.21783 0.85338 0.83994 0.78153 0.04879 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AuxInfo=1/0/N:14,9,13,11,12,7,8,10,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s5;s5;s3;s2s3;s7;s8;s11s12;s10;s4;s7;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.285428 0.000000 2.802676 2.318504 0.000000 2.331498 3.589296 1.403376 0.000000 2.439468 5.799926 3.775481 2.456052 0.000000 1.264984 4.394067 2.449062 1.404361 1.504832 0.000000 2.894048 6.872138 4.907797 3.705112 1.418546 2.497758 0.000000 3.698282 6.330396 4.321351 2.928569 1.420634 2.573820 2.451506 0.000000 3.369592 2.820199 1.476998 2.456965 4.562289 3.256329 5.473807 5.269129 0.000000 3.387549 1.263348 1.410979 2.441816 4.615215 3.281126 5.760676 5.081493 2.515684 0.000000 4.292571 8.185825 6.174731 4.880943 2.453155 3.805489 1.409754 2.827840 6.764050 7.029282 0.000000 4.871580 7.738808 5.722584 4.324061 2.455250 3.857263 2.826962 1.412119 6.602878 6.486484 2.448889 0.000000 5.112752 8.567462 6.518731 5.131711 2.835609 4.339113 2.447995 2.449101 7.252494 7.342241 1.415420 1.414118 0.000000 3.614251 2.455328 2.495960 2.807481 4.433673 3.388401 5.618691 4.678848 3.874207 1.522605 6.755752 5.997995 6.921215 0.000000 3.240020 4.229063 2.075603 1.023383 2.618246 2.117309 3.948533 2.624432 2.967368 3.105318 4.920681 3.942273 4.919884 3.362720 0.000000 2.563041 6.799579 4.979049 3.990488 2.164450 2.655850 1.094898 3.433896 5.364567 5.805966 2.189335 3.921483 3.449177 5.813859 4.444729 0.000000 4.028606 5.839225 3.955298 2.668688 2.194649 2.824590 3.451598 1.096689 5.045338 4.592587 3.923522 2.167371 3.435097 4.115645 2.156315 4.345323 0.000000 4.097477 2.317349 2.085517 3.353271 5.551340 4.164496 6.462127 6.252087 1.100700 2.544342 7.786091 7.615881 8.293530 4.055392 3.889555 6.285528 5.952168 0.000000 4.112952 3.638074 2.132676 2.781931 4.809476 3.736933 5.749546 5.332815 1.104984 3.297642 6.924413 6.586672 7.288860 4.571952 2.919695 5.761460 5.061619 1.802648 0.000000 2.881393 3.497882 2.127295 2.738839 4.343736 3.052786 5.000400 5.295992 1.104445 3.164048 6.325953 6.564987 7.006528 4.398619 3.391729 4.704896 5.299453 1.801081 1.808057 0.000000 4.955294 9.040328 7.068450 5.833516 3.444294 4.671189 2.173799 3.923076 7.552067 7.926871 1.095247 3.441638 2.180320 7.688485 5.935542 2.525418 5.018613 8.560141 7.734897 6.997726 0.000000 5.827457 8.310838 6.357789 4.993765 3.446712 4.745569 3.922173 2.175706 7.296902 7.056315 3.441912 1.095341 2.179321 6.473619 4.456154 5.016568 2.488951 8.285731 7.196293 7.380710 4.347354 0.000000 6.184456 9.647274 7.596656 6.203503 3.931106 5.434471 3.440530 3.441211 8.317555 8.415061 2.181568 2.179364 1.095497 7.945084 5.934035 4.357763 4.336354 9.367701 8.307725 8.066702 2.512807 2.510140 0.000000 2.983047 3.106883 2.869668 2.881704 3.952249 2.968241 4.970558 4.384567 4.201785 2.167113 6.112821 5.646818 6.404509 1.104984 3.596502 5.088198 4.048665 4.498288 4.998730 4.462566 6.975829 6.234892 7.425593 0.000000 4.564233 2.560075 3.390528 3.885138 5.496158 4.462041 6.648829 5.691462 4.646140 2.134115 7.766890 6.965828 7.909183 1.099723 4.398720 6.811670 5.075589 4.603683 5.369023 5.224461 8.683838 7.375041 8.908532 1.793764 0.000000 4.000114 3.241462 2.751757 2.681162 4.177632 3.422963 5.486080 4.092986 4.208404 2.193851 6.479908 5.353626 6.428275 1.103397 2.911367 5.883543 3.348134 4.554727 4.680705 4.817582 7.486101 5.686826 7.406270 1.785347 1.801410 0.000000 1.7329597 0.3303534 0.3136065 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= 161 161 161 161 161 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 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= 5886 NPrTT= 30220 LenC2= 5403 LenP2D= 18303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.03D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.037768527188 -646.799783752678 0.237984774511 -647.274922397268 -0.475138644590 -647.351200191020 -0.076277793752 -647.364479576312 -0.013279385292 -647.367716911665 -0.003237335353 -647.367910463126 -0.000193551461 -647.367943436560 -0.000032973434 -647.367947684995 -0.000004248436 -647.368023002047 -0.000075317051 -647.368022517567 0.000000484479 -647.368023247376 -0.000000729809 -647.368023263146 -0.000000015770 -647.368023302912 -0.000000039766 -647.368023304079 -0.000000001167 -647.368023304124 -0.000000000045 -647.368023304156 -0.000000000031 -647.368023304156 -0.000000000001 -647.368023304 18 6.448600773719e+02 -3.227995884359e+03 1.076981421196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92399195e+00 -5.15103239e-01 1.12578174e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025379499 0.035297065 -0.055054051 0.065930388 0.021368932 -0.010699784 0.004305563 0.009233197 -0.021441250 -0.007757953 -0.004410397 0.010813301 0.010730300 0.003993382 -0.000060945 -0.014867123 -0.033807646 0.052592741 0.000073365 0.008873337 -0.003595095 0.004818368 -0.007021297 0.003598833 0.011383169 -0.000273710 0.008126424 -0.049826111 -0.011714304 0.025124516 -0.005502095 0.009044702 -0.001417028 -0.004139438 -0.009703783 0.001938238 -0.011344088 -0.002957293 0.001747780 -0.007471345 -0.011927364 -0.012041956 -0.006200898 -0.001096182 -0.004309778 0.001626211 0.001786688 -0.000593492 0.002972695 -0.002783700 0.000058769 -0.005247235 -0.002715026 -0.000865690 -0.002238855 -0.000845399 0.002151846 -0.003124194 -0.001922531 -0.003263910 -0.002577651 0.002874871 -0.000143155 -0.001469431 -0.003820274 0.000477845 -0.003673887 -0.000716834 0.000383751 -0.001062460 0.000931600 0.000673883 0.002426106 0.003095157 0.001911606 -0.003142899 -0.000783191 0.003886603 0.065930388 0.015787474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.383615227547 -647.383650648417 -0.000035420870 -647.383650564386 0.000000084031 -647.383650743683 -0.000000179297 -647.383650823727 -0.000000080044 -647.383650829023 -0.000000005296 -647.383650829320 -0.000000000297 -647.383650829367 -0.000000000047 -647.383650829375 -0.000000000008 -647.383650829 9 6.442511283272e+02 -3.206828135133e+03 1.066729972022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751566 -18.734939 -14.072383 -14.066136 -10.020742 -10.004544 -9.940350 -9.935151 -9.930128 -9.929824 -9.926903 -9.925757 -9.925118 -9.898849 -0.981240 -0.949782 -0.913176 -0.803328 -0.779195 -0.706384 -0.697443 -0.686301 -0.630957 -0.603304 -0.570839 -0.554325 -0.539225 -0.498513 -0.464938 -0.449917 -0.428836 -0.423964 -0.410509 -0.402763 -0.395464 -0.383654 -0.372764 -0.369143 -0.362533 -0.353029 -0.339458 -0.337532 -0.331486 -0.321685 -0.310443 -0.253978 -0.250351 -0.247231 -0.225818 -0.214937 -0.202298 -0.089034 -0.060310 -0.025486 -0.009642 0.038183 0.069214 0.083359 0.088744 0.096252 0.106416 0.113427 0.124728 0.130621 0.142062 0.147631 0.151083 0.159121 0.164491 0.170638 0.179108 0.189673 0.190618 0.196923 0.215816 0.229073 0.240036 0.247876 0.253352 0.261942 0.265805 0.272791 0.278484 0.292783 0.300967 0.317402 0.326505 0.338876 0.343045 0.353023 0.358436 0.373012 0.378141 0.381645 0.385094 0.393600 0.403048 0.410652 0.412467 0.441983 0.447204 0.454349 0.464860 0.477216 0.502738 0.514657 0.530292 0.545621 0.563005 0.589117 0.603723 0.608994 0.642413 0.647881 0.660238 0.686304 0.700805 0.726356 0.766904 0.776896 0.797157 0.812091 0.831356 0.845085 0.876493 0.889931 0.901743 0.919990 0.939856 0.956686 0.963100 0.986789 1.018103 1.035869 1.072709 1.083628 1.098531 1.109175 1.114753 1.143900 1.158813 1.171167 1.240378 1.270556 1.296365 1.353329 1.420377 1.468867 1.644372 1.715567 22.261936 22.399649 22.479690 22.533031 22.550260 22.573172 22.616175 22.643113 22.658364 22.753056 31.434176 31.484479 41.540756 41.560357 29.117235 29.117697 22.046264 22.047944 15.956561 15.958975 15.953897 15.954860 15.955866 15.956086 15.955719 15.954602 15.957296 15.955075 2.198278 2.533997 2.479524 1.601610 1.969036 1.680345 1.620862 1.487943 1.572007 1.698078 1.484225 1.585178 1.583864 1.229879 1.418538 1.443666 1.511302 1.413907 1.320955 1.191353 1.199070 1.185454 1.214951 2.096339 1.180398 1.602141 1.754481 1.210086 1.550801 1.411925 1.538051 1.832992 1.223873 1.480773 2.243398 2.128034 2.360176 1.700780 1.381782 2.143778 1.934328 1.642338 2.066968 1.580540 1.290013 1.532971 1.328295 1.185361 1.232532 1.571622 1.357207 1.254709 1.118802 1.227994 1.047164 1.191840 1.362299 1.743700 1.220113 1.073531 1.322304 1.191457 1.522850 1.453824 1.568976 1.435341 1.371297 1.634470 1.781643 1.935748 2.106846 1.449726 1.449557 1.675522 2.132483 1.904778 1.792586 1.629461 1.925259 1.525719 1.875348 1.635022 2.064579 2.144526 2.428649 2.097806 2.212706 2.127547 1.659886 1.626612 3.327912 2.514218 2.396035 2.384418 2.304396 2.148824 3.060631 2.253170 2.107192 2.287355 2.240767 2.624619 2.391231 2.472531 2.526652 2.314746 2.769027 2.601919 2.694678 2.836906 2.912252 2.944555 2.843371 2.931045 2.854602 2.930143 2.837338 2.820810 2.921702 2.826554 2.745956 2.597871 2.625711 2.676652 2.655093 2.685052 2.621870 2.726714 2.661217 2.684188 2.694853 3.941337 3.906166 2.900602 5.108370 5.186259 57.411713 57.405000 57.409562 57.405846 57.393318 57.401518 57.386775 57.389884 57.396294 57.380988 80.094715 80.049563 105.846680 105.843079 6.442511283272D+02 PT1707.800S 2018-01-17T11:36:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.193189 -0.222099 -0.111984 -0.397388 0.319291 0.112983 -0.382761 -0.401363 -0.619825 0.282206 -0.222530 -0.218857 -0.228481 -0.787435 0.320672 0.261130 0.256919 0.273864 0.220442 0.256138 0.238425 0.237035 0.238175 0.275167 0.258296 0.235170 0.00000 -10.00454 -9.94035 -9.93515 -9.93013 -9.92982 -9.92690 -9.92576 -9.92512 -9.89885 -0.98124 -0.94978 -0.91318 -0.80333 -0.77919 -0.70638 -0.69744 -0.68630 -0.63096 -0.60330 -0.57084 -0.55433 -0.53923 -0.49851 -0.46494 -0.44992 -0.42884 -0.42396 -0.41051 -0.40276 -0.39546 -0.38365 -0.37276 -0.36914 -0.36253 -0.35303 -0.33946 -0.33753 -0.33149 -0.32169 -0.31044 -0.25398 -0.25035 -0.24723 -0.22582 -0.21494 -0.20230 -0.08903 -0.06031 -0.02549 -0.00964 0.03818 0.06921 0.08336 0.08874 0.09625 0.10642 0.11343 0.12473 0.13062 0.14206 0.14763 0.15108 0.15912 0.16449 0.17064 0.17911 0.18967 0.19062 0.19692 0.21582 0.22907 0.24004 0.24788 0.25335 0.26194 0.26580 0.27279 0.27848 0.29278 0.30097 0.31740 0.32651 0.33888 0.34305 0.35302 0.35844 0.37301 0.37814 0.38165 0.38509 0.39360 0.40305 0.41065 0.41247 0.44198 0.44720 0.45435 0.46486 0.47722 0.50274 0.51466 0.53029 0.54562 0.56301 0.58912 0.60372 0.60899 0.64241 0.64788 0.66024 0.68630 0.70080 0.72636 0.76690 0.77690 0.79716 0.81209 0.83136 0.84508 0.87649 0.88993 0.90174 0.91999 0.93986 0.95669 0.96310 0.98679 1.01810 1.03587 1.07271 1.08363 1.09853 1.10918 1.11475 1.14390 1.15881 1.17117 1.24038 1.27056 1.29636 1.35333 1.42038 1.46887 1.64437 1.71557 22.26194 22.39965 22.47969 22.53303 22.55026 22.57317 22.61618 22.64311 22.65836 22.75306 31.43418 31.48448 41.54076 41.56036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75157 -18.73494 -14.07238 -14.06614 -10.02074 -10.00454 -9.94035 -9.93515 -9.93013 -9.92982 -9.92690 -9.92576 -9.92512 -9.89885 -0.98124 -0.94978 -0.91318 -0.80333 -0.77919 -0.70638 -0.69744 -0.68630 -0.63096 -0.60330 -0.57084 -0.55433 -0.53923 -0.49851 -0.46494 -0.44992 -0.42884 -0.42396 -0.41051 -0.40276 -0.39546 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85916 0.97449 0.86215 1.28691 1.02504 1.06178 0.41721 0.30656 0.31168 1.13253 0.85919 0.97395 0.85804 1.03836 1.17636 1.16152 0.23646 0.41150 0.42132 1.15923 0.83111 0.82517 0.68506 0.85327 1.06716 1.13072 0.05620 0.20860 0.27832 1.15916 0.83114 0.82035 0.74000 0.87605 1.14277 1.07123 0.10744 0.38083 0.27298 1.17436 0.81393 0.75411 0.45881 0.89421 0.89838 0.81412 -0.08195 -0.17723 0.14964 1.17455 0.81395 0.79223 0.25366 0.90166 0.78599 0.79641 0.09064 0.13232 0.09498 1.17441 0.81402 0.75589 0.56403 0.91896 0.91358 0.77193 0.03711 0.19816 0.20406 1.17439 0.81404 0.75127 0.56097 0.93101 0.89697 0.78308 0.11849 0.10587 0.23058 1.17425 0.81439 0.73478 0.69521 0.97206 0.81708 0.90034 0.20766 0.12095 0.16402 1.17463 0.81417 0.80011 0.22035 0.84762 0.82111 0.78558 0.04912 0.10604 0.11981 1.17442 0.81415 0.75675 0.52738 0.92946 0.89412 0.78113 0.05301 0.07974 0.20902 1.17442 0.81414 0.75606 0.52257 0.91179 0.90882 0.78383 -0.01726 0.15535 0.22193 1.17444 0.81416 0.75932 0.52609 0.94219 0.88174 0.77114 0.14080 0.02385 0.19011 1.17418 0.81431 0.72738 0.70634 0.94109 0.89056 0.90859 0.21672 0.17553 0.19636 0.49241 0.19066 0.51003 0.21519 0.51678 0.25702 0.50207 0.22108 0.51191 0.27174 0.50879 0.23335 0.51487 0.24883 0.51522 0.25164 0.51497 0.24877 0.50327 0.23027 0.50600 0.23449 0.50659 0.27193 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.237507 -0.269238 -0.094846 -0.401952 0.301629 0.163595 -0.352144 -0.366661 -0.600726 0.261458 -0.219179 -0.231638 -0.223837 -0.751058 0.316935 0.274778 0.226196 0.276847 0.216352 0.257861 0.236297 0.233133 0.236253 0.266463 0.259505 0.221484 0.00000 -2.08631421e+00 -8.73907040e-01 1.27422132e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3029 -2.2212 3.2387 6.5988 -93.1444 -76.9979 -81.9314 -0.4152 4.8144 1.0210 -9.1198 7.0266 2.0932 -0.4152 4.8144 1.0210 -189.9240 1.6262 -1.8525 -5.5009 6.8634 8.6097 10.3386 -1.9254 4.5782 20.1503 -4040.5754 -574.7040 -362.9475 11.8603 62.7500 -26.9065 -19.2317 4.3055 -2.0470 -654.1922 -696.0339 -157.9769 -14.5057 -3.1118 -13.5209 0 -647.3836508 6.014E-9 4.333E-5 -6.7803481,5.2241281,1.55622,-0.3087204,3.5794168,0.759117 C01 [X(C10H12N2O2)] -2.0863142 -0.873907 1.2742213 @ -0.000021853 -0.000091662 0.000113967 -0.000048836 -0.000010265 0.000017339 -0.000018292 0.000003665 -0.000041085 0.000085232 -0.000013444 0.000054670 0.000059022 -0.000081485 0.000060529 -0.000014164 0.000167505 -0.000166448 -0.000024276 0.000016789 -0.000038945 -0.000043392 0.000032507 -0.000007969 0.000043301 -0.000081976 -0.000014852 0.000047065 0.000010177 0.000009308 -0.000018190 -0.000003884 0.000012040 0.000039336 -0.000026505 0.000015508 -0.000011683 0.000019422 -0.000007514 0.000016227 0.000096599 0.000042009 0.000013877 -0.000011492 -0.000012728 0.000011207 0.000000336 0.000007408 -0.000010010 -0.000021820 -0.000006325 -0.000016504 0.000013064 -0.000013831 -0.000040147 0.000006035 -0.000004027 -0.000000069 0.000041869 0.000003811 -0.000002732 0.000001423 0.000000926 -0.000007758 -0.000004776 0.000000348 -0.000003036 -0.000011810 0.000001837 -0.000030109 -0.000010402 0.000001039 0.000000609 -0.000009056 -0.000013586 -0.000004826 -0.000030816 -0.000013430 180.11919999999992 AuxInfo=1/0/N:14,9,13,11,12,7,8,10,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s5;s5;s3;s2s3;s7;s8;s11s12;s10;s4;s7;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242397 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,9,13,11,12,7,8,10,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s5;s5;s3;s2s3;s7;s8;s11s12;s10;s4;s7;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26225.inp" -scrdir="/scratch/" chk=000242397-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000156 0.000046 0.040760 0.014685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.613782e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.4633800833 164 384 164 51 51 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 0 180.11919999999992 AuxInfo=1/0/N:14,9,13,11,12,7,8,10,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s5;s5;s3;s2s3;s7;s8;s11s12;s10;s4;s7;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.285428 0.000000 2.802676 2.318503 0.000000 2.331498 3.589296 1.403377 0.000000 2.439468 5.799926 3.775482 2.456052 0.000000 1.264984 4.394066 2.449062 1.404361 1.504833 0.000000 2.894048 6.872138 4.907797 3.705112 1.418546 2.497758 0.000000 3.698282 6.330396 4.321351 2.928568 1.420634 2.573820 2.451506 0.000000 3.369592 2.820199 1.476998 2.456966 4.562290 3.256329 5.473807 5.269129 0.000000 3.387548 1.263348 1.410978 2.441816 4.615215 3.281125 5.760675 5.081493 2.515684 0.000000 4.292571 8.185825 6.174731 4.880942 2.453154 3.805489 1.409754 2.827840 6.764050 7.029282 0.000000 4.871581 7.738808 5.722584 4.324061 2.455251 3.857264 2.826962 1.412119 6.602879 6.486483 2.448890 0.000000 5.112753 8.567462 6.518732 5.131711 2.835609 4.339114 2.447995 2.449101 7.252495 7.342241 1.415420 1.414119 0.000000 3.614250 2.455328 2.495960 2.807481 4.433673 3.388401 5.618690 4.678848 3.874207 1.522605 6.755752 5.997995 6.921215 0.000000 3.240019 4.229062 2.075603 1.023382 2.618246 2.117310 3.948533 2.624432 2.967368 3.105317 4.920681 3.942273 4.919885 3.362720 0.000000 2.563041 6.799579 4.979049 3.990488 2.164449 2.655850 1.094899 3.433896 5.364567 5.805965 2.189335 3.921484 3.449178 5.813859 4.444729 0.000000 4.028605 5.839224 3.955298 2.668687 2.194649 2.824590 3.451598 1.096689 5.045339 4.592587 3.923521 2.167370 3.435097 4.115644 2.156315 4.345323 0.000000 4.097476 2.317349 2.085516 3.353271 5.551340 4.164496 6.462127 6.252087 1.100700 2.544341 7.786091 7.615881 8.293530 4.055392 3.889555 6.285528 5.952168 0.000000 4.112952 3.638073 2.132676 2.781932 4.809476 3.736933 5.749546 5.332815 1.104984 3.297641 6.924413 6.586672 7.288860 4.571952 2.919695 5.761460 5.061618 1.802648 0.000000 2.881391 3.497882 2.127295 2.738839 4.343735 3.052785 5.000399 5.295991 1.104444 3.164047 6.325952 6.564986 7.006528 4.398618 3.391728 4.704895 5.299452 1.801081 1.808057 0.000000 4.955294 9.040329 7.068450 5.833516 3.444294 4.671190 2.173799 3.923076 7.552068 7.926871 1.095247 3.441638 2.180320 7.688485 5.935542 2.525419 5.018613 8.560141 7.734898 6.997725 0.000000 5.827458 8.310838 6.357790 4.993765 3.446713 4.745569 3.922173 2.175706 7.296903 7.056314 3.441913 1.095341 2.179321 6.473619 4.456154 5.016569 2.488951 8.285731 7.196293 7.380709 4.347354 0.000000 6.184457 9.647274 7.596656 6.203503 3.931106 5.434472 3.440531 3.441211 8.317556 8.415061 2.181569 2.179365 1.095497 7.945085 5.934036 4.357764 4.336354 9.367701 8.307725 8.066702 2.512807 2.510141 0.000000 2.983047 3.106883 2.869668 2.881703 3.952249 2.968240 4.970557 4.384567 4.201785 2.167113 6.112820 5.646818 6.404509 1.104984 3.596502 5.088198 4.048665 4.498288 4.998730 4.462566 6.975829 6.234892 7.425593 0.000000 4.564233 2.560075 3.390528 3.885138 5.496159 4.462041 6.648829 5.691462 4.646140 2.134116 7.766890 6.965828 7.909183 1.099723 4.398720 6.811669 5.075589 4.603683 5.369023 5.224460 8.683839 7.375040 8.908532 1.793764 0.000000 4.000114 3.241462 2.751758 2.681162 4.177632 3.422964 5.486080 4.092986 4.208405 2.193852 6.479908 5.353625 6.428275 1.103397 2.911367 5.883543 3.348133 4.554727 4.680705 4.817582 7.486101 5.686825 7.406270 1.785348 1.801411 0.000000 C10H12N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,9,13,11,12,7,8,10,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s5;s5;s3;s2s3;s7;s8;s11s12;s10;s4;s7;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7329595 0.3303534 0.3136065 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= 5886 NPrTT= 30220 LenC2= 5403 LenP2D= 18303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.03D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.036991896935 -646.521949512012 0.515042384923 -647.100800274147 -0.578850762135 -647.376670955792 -0.275870681645 -647.374716212550 0.001954743242 -647.372131841957 0.002584370593 -647.383368240340 -0.011236398382 -647.383540065128 -0.000171824788 -647.383547702070 -0.000007636942 -647.383549475708 -0.000001773638 -647.383635984929 -0.000086509221 -647.383636111082 -0.000000126153 -647.383636102347 0.000000008735 -647.383636185720 -0.000000083373 -647.383636195330 -0.000000009610 -647.383636195703 -0.000000000373 -647.383636195755 -0.000000000052 -647.383636195775 -0.000000000020 -647.383636195763 0.000000000012 -647.383636196 19 6.442512150643e+02 -3.206828315527e+03 1.066730084183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 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= 7.11D-15 1.23D-09 XBig12= 3.38D+02 7.02D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 9.87D+01 2.28D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 3.82D-01 8.00D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 1.11D-04 9.81D-04. 55 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 1.47D-08 1.22D-05. 6 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.88D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 5.32D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 375 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.423 2.515 110.934 2.801 13.547 87.106 322.255 7.961 214.369 14.908 60.233 163.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1132.100S 2018-01-17T11:41:23.000+01:00 -18.75156 -18.73494 -14.07238 -14.06614 -10.02074 -10.00454 -9.94035 -9.93515 -9.93012 -9.92982 -9.92690 -9.92575 -9.92512 -9.89885 -0.98124 -0.94978 -0.91318 -0.80333 -0.77919 -0.70638 -0.69744 -0.68630 -0.63096 -0.60330 -0.57084 -0.55432 -0.53923 -0.49851 -0.46494 -0.44992 -0.42884 -0.42396 -0.41051 -0.40276 -0.39546 -0.38365 -0.37276 -0.36914 -0.36253 -0.35303 -0.33946 -0.33753 -0.33148 -0.32168 -0.31044 -0.25398 -0.25035 -0.24723 -0.22582 -0.21493 -0.20230 -0.08904 -0.06031 -0.02548 -0.00964 0.03819 0.06921 0.08336 0.08875 0.09625 0.10641 0.11343 0.12473 0.13063 0.14206 0.14763 0.15108 0.15913 0.16449 0.17063 0.17911 0.18968 0.19062 0.19692 0.21583 0.22909 0.24003 0.24788 0.25336 0.26195 0.26580 0.27280 0.27849 0.29280 0.30096 0.31739 0.32651 0.33888 0.34305 0.35303 0.35844 0.37305 0.37815 0.38165 0.38509 0.39362 0.40306 0.41066 0.41247 0.44199 0.44721 0.45437 0.46486 0.47724 0.50274 0.51465 0.53030 0.54562 0.56300 0.58912 0.60372 0.60899 0.64237 0.64787 0.66025 0.68630 0.70081 0.72636 0.76691 0.77690 0.79714 0.81208 0.83136 0.84509 0.87650 0.88993 0.90174 0.91999 0.93986 0.95669 0.96310 0.98679 1.01809 1.03587 1.07271 1.08362 1.09853 1.10918 1.11475 1.14390 1.15881 1.17117 1.24037 1.27055 1.29637 1.35332 1.42038 1.46887 1.64438 1.71558 22.26194 22.39965 22.47969 22.53303 22.55026 22.57317 22.61618 22.64312 22.65837 22.75306 31.43418 31.48448 41.54076 41.56036 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.237513 -0.269266 -0.094893 -0.401998 0.301684 0.163633 -0.352170 -0.366716 -0.600700 0.261531 -0.219185 -0.231614 -0.223832 -0.751052 0.316954 0.274785 0.226198 0.276837 0.216357 0.257853 0.236296 0.233120 0.236246 0.266460 0.259503 0.221482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.237513 -0.269266 -0.094893 -0.085044 0.301684 0.163633 -0.077385 -0.140518 0.150347 0.261531 0.017111 0.001506 0.012415 -0.003607 0.00000 2.09956332e+00 7.67583737e-01 1.31999237e+00 1.85423354e+02 2.51485442e+00 1.10934436e+02 2.80088342e+00 1.35465670e+01 8.71061040e+01 -11.8059 -5.8778 0.0006 0.0009 0.0011 2.5386 28.5828 44.8443 66.5126 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 28.3240 44.8179 66.5121 69.2760 124.8924 146.8489 149.5483 158.3355 192.2812 259.9706 315.8187 342.5036 383.2655 402.3347 407.1814 472.0212 493.5401 526.1326 567.3193 584.9339 614.2475 662.5343 691.0557 705.3289 748.8803 793.8803 857.1141 866.2372 937.0755 947.7428 985.7495 989.3908 995.4945 1007.0963 1026.4054 1034.8330 1075.5681 1093.0187 1123.4975 1153.5510 1175.5821 1190.8331 1237.0857 1267.2502 1318.3155 1353.8093 1377.1136 1384.5504 1409.5841 1431.3023 1446.6891 1453.7162 1465.5151 1473.8136 1482.8895 1488.5939 1579.9239 1610.3286 1611.5452 1623.0966 2986.7121 2999.3960 3075.3506 3088.9264 3123.2404 3123.6847 3134.8758 3135.4866 3147.8788 3159.6575 3171.6600 3502.8048 3.8760 5.2261 4.9574 6.7757 3.8388 2.1987 1.0814 1.2578 4.3840 3.6598 5.3733 5.4410 3.8281 2.8466 4.2890 4.0783 2.0561 1.8473 2.8096 5.3161 6.3060 5.7004 4.7962 1.5293 4.3769 2.3657 1.3431 4.8343 1.4704 2.3632 1.4735 4.3686 2.2482 1.3483 2.2251 1.6643 2.0576 2.0722 1.3027 2.0949 1.0577 1.1197 4.9945 3.3352 1.3352 3.8543 1.2586 8.8892 1.2117 2.0340 1.1484 1.4433 1.0537 1.1256 1.7761 1.2180 6.2854 6.1555 7.6828 7.3819 1.0336 1.0372 1.1034 1.0976 1.0871 1.0989 1.0999 1.0875 1.0919 1.0959 1.1011 1.0781 0.0018 0.0062 0.0129 0.0192 0.0353 0.0279 0.0142 0.0186 0.0955 0.1457 0.3158 0.3761 0.3313 0.2715 0.4190 0.5354 0.2951 0.3013 0.5328 1.0717 1.4018 1.4743 1.3495 0.4483 1.4462 0.8785 0.5813 2.1373 0.7608 1.2506 0.8436 2.5196 1.3127 0.8057 1.3812 1.0501 1.4025 1.4586 0.9688 1.6424 0.8612 0.9355 4.5034 3.1557 1.3672 4.1621 1.4063 10.0399 1.4185 2.4550 1.4161 1.7970 1.3334 1.4405 2.3011 1.5902 9.2439 9.4046 11.7559 11.4580 5.4326 5.4977 6.1483 6.1705 6.2479 6.3175 6.3683 6.2992 6.3751 6.4461 6.5262 7.7939 0.0883 0.1646 6.4795 1.3458 5.5850 4.3481 0.2759 1.6809 4.1677 2.8763 11.4148 2.2367 7.2940 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