Gaussian 09 GINC-KIMIK2062 CBGUSER 000051011 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:7,14,13,12,11,10,6,5,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s2s8;s8;s9;s10;s11s12;s2;s5;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22784.inp" -scrdir="/scratch/" chk=000051011.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051011 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 6 8 9 14 4 5 21 26 27 6 7 15 16 17 18 19 20 9 10 11 12 22 13 23 13 24 25 28 29 30 1.4225 1.37 1.3621 1.4263 1.426 1.4621 1.0195 1.0191 1.0198 1.529 1.5289 1.0992 1.0968 1.0983 1.0956 1.0952 1.0962 1.391 1.3912 1.3948 1.3948 1.0861 1.395 1.0846 1.3947 1.0861 1.0862 1.0954 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 9 4 4 5 3 3 26 3 3 3 6 6 7 1 1 1 5 5 16 5 5 5 18 18 19 1 1 9 2 2 8 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 5 21 21 26 27 27 6 7 15 7 15 15 5 16 17 16 17 17 18 19 20 19 20 20 9 10 10 8 11 11 12 22 22 13 23 23 13 24 24 12 25 25 28 29 30 29 30 30 116.7712 117.0364 108.1026 109.1752 109.9557 108.8104 109.5167 105.8438 109.2348 110.0786 110.3832 111.8194 107.5368 107.7488 109.6888 110.0744 109.2728 109.0235 110.4556 108.3084 110.8447 112.5879 111.3484 106.3332 107.3422 108.1117 120.2816 119.1635 120.555 120.8225 119.4633 119.7142 119.7269 121.3756 118.887 120.0064 124.0602 115.9334 119.9973 120.013 119.9891 120.0003 120.0688 119.9309 111.615 111.623 107.1049 112.3909 106.8576 106.8684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 8 6 6 14 14 9 9 9 5 5 21 21 4 4 4 21 21 21 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 1 1 10 10 1 1 9 9 2 2 8 8 8 8 22 22 9 9 23 23 10 10 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 8 8 9 9 14 14 14 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 16 17 9 10 8 11 28 29 30 26 27 26 27 6 7 15 6 7 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 2 11 2 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -178.0316 62.0111 -56.8108 119.969 -60.0079 179.9957 0.0654 63.3201 -63.3935 179.9547 175.7261 -69.0133 -64.6807 50.5799 175.8444 -61.0167 57.8039 56.7446 179.8835 -61.296 -178.061 -57.4645 61.4332 59.8416 -179.562 -60.6642 -58.2507 62.3458 -178.7565 -176.7207 64.3115 -57.2964 -55.1084 -174.0761 64.316 62.8572 -56.1106 -177.7185 0.0749 -179.995 -179.9485 -0.0184 179.9954 -1.1954 0.0186 178.8278 179.9425 -0.0368 0.0114 -179.9679 -0.0118 179.7146 -178.8507 0.8758 -0.0048 -179.9375 179.9762 0.0434 0.005 179.9378 -179.7215 0.2113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6187 LenP2D= 20523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.00D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00391 0.00491 0.00532 0.00887 0.01061 0.01346 0.01685 0.02156 0.02157 0.02159 0.02163 0.02169 0.02182 0.02187 0.02197 0.02262 0.02455 0.02615 0.04397 0.04774 0.05543 0.05684 0.05725 0.05817 0.05927 0.10045 0.10714 0.11292 0.12745 0.13788 0.15411 0.15988 0.15999 0.16001 0.16006 0.16011 0.16020 0.16033 0.16047 0.16097 0.16143 0.16557 0.16641 0.17790 0.21920 0.21993 0.22546 0.22605 0.24472 0.24602 0.25010 0.29522 0.29821 0.30306 0.32506 0.33839 0.33965 0.34004 0.34114 0.34196 0.34203 0.34229 0.34280 0.34411 0.35237 0.35278 0.35317 0.35656 0.36835 0.38896 0.41737 0.42083 0.43138 0.43649 0.44321 0.44425 0.45106 0.46438 0.46914 0.48033 0.49035 0.55092 0.55666 RFO step: Lambda=-1.66994762D-07. 1 2 3 0.00230938 0.00000279 0.00000000 0.00000559 0.00000547 0.00000547 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.77775 2.64500 2.64872 2.76586 2.68079 2.82104 1.95558 1.92487 1.93901 2.90716 2.90021 2.11063 2.10415 2.09491 2.08538 2.08316 2.08961 2.70773 2.66897 2.66863 2.67728 2.06688 2.67802 2.06750 2.65904 2.06937 2.06941 2.09366 2.09379 2.07845 2.04922 2.04309 1.99940 1.97633 1.93970 1.99375 2.07011 2.03224 1.85261 1.93945 1.95308 1.94897 1.87305 1.89602 1.85992 1.90929 1.93150 1.94031 1.92297 1.89989 1.91660 1.91719 1.92238 1.91304 1.90535 1.88902 2.02026 2.17766 2.08527 2.01767 2.17873 2.08679 2.10285 2.09595 2.08438 2.10221 2.09701 2.08396 2.09489 2.08632 2.10197 2.09436 2.08671 2.10211 1.94494 1.94511 1.83162 1.91100 1.91492 1.91480 -3.11296 1.07099 -1.02223 3.14075 -0.00233 -3.13584 0.00529 1.06460 -1.07590 3.13597 2.35176 -1.43054 -1.68213 0.81875 3.13324 -1.02771 1.09522 0.86575 2.98799 -1.17227 -2.93309 -0.85396 1.25385 1.23396 -2.97009 -0.86229 -0.84208 1.23706 -2.93832 -3.12685 1.05119 -1.02793 -1.06191 3.11612 1.03700 1.00043 -1.10472 3.09934 -0.00252 3.13951 3.14048 -0.00067 -3.14007 0.00497 -0.00002 -3.13816 -3.14022 0.00102 0.00089 -3.14105 0.00050 -3.13994 3.13867 -0.00177 -0.00041 3.14071 3.14153 -0.00054 -0.00029 -3.14140 3.14014 -0.00097 -0.00015 -0.00005 -0.00002 -0.00009 0.00014 -0.00003 0.00002 0.00000 0.00000 0.00008 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00007 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00012 -0.00008 -0.00027 0.00047 -0.00019 0.00016 0.00010 0.00017 0.00020 0.00001 0.00013 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00017 -0.00005 0.00002 0.00001 0.00006 0.00000 0.00003 0.00004 0.00001 0.00000 0.00006 0.00007 0.00002 0.00035 0.00015 -0.00039 -0.00007 -0.00015 -0.00059 -0.00056 -0.00037 -0.00003 0.00017 -0.00006 -0.00010 -0.00009 0.00009 0.00005 -0.00002 0.00042 -0.00011 -0.00018 -0.00016 -0.00013 0.00017 -0.00004 0.00013 0.00001 -0.00012 0.00000 0.00008 -0.00008 0.00001 -0.00003 0.00002 0.00006 -0.00001 -0.00005 0.00001 -0.00009 0.00008 0.00002 -0.00004 0.00003 -0.00003 0.00001 0.00002 0.00014 0.00011 0.00014 -0.00023 -0.00006 -0.00008 0.00225 0.00237 0.00231 -0.00228 -0.00227 0.00020 0.00014 0.00016 0.00028 0.00024 0.00235 0.00013 0.00171 -0.00050 -0.00030 -0.00035 -0.00015 0.00027 0.00023 0.00043 -0.00085 -0.00090 -0.00129 -0.00098 -0.00103 -0.00142 -0.00098 -0.00103 -0.00142 0.00073 0.00055 0.00063 0.00074 0.00056 0.00064 0.00063 0.00045 0.00053 0.00027 0.00033 0.00026 0.00032 -0.00029 -0.00052 -0.00028 -0.00051 -0.00012 -0.00015 -0.00019 -0.00022 0.00010 0.00001 0.00033 0.00024 0.00001 -0.00014 0.00004 -0.00011 0.00004 0.00018 0.00013 0.00027 -0.00028 -0.00009 -0.00002 -0.00010 0.00031 0.00003 -0.00003 0.00002 -0.00001 0.00013 -0.00009 -0.00006 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00006 0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00013 -0.00001 -0.00002 0.00004 -0.00013 -0.00019 -0.00015 0.00004 -0.00011 0.00010 -0.00008 0.00014 -0.00007 0.00006 0.00009 -0.00006 -0.00002 -0.00014 0.00008 -0.00008 -0.00006 -0.00009 0.00012 0.00006 0.00006 -0.00006 0.00006 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00005 -0.00003 0.00000 -0.00005 0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00002 -0.00004 0.00003 0.00001 0.00023 0.00017 0.00006 0.00086 0.00052 -0.00027 -0.00013 -0.00008 -0.00005 -0.00007 0.00011 -0.00065 0.00014 -0.00062 0.00028 0.00014 0.00004 0.00028 0.00014 0.00004 -0.00088 -0.00075 -0.00076 -0.00072 -0.00059 -0.00060 -0.00067 -0.00054 -0.00055 0.00002 -0.00004 -0.00002 -0.00006 -0.00012 -0.00009 0.00002 -0.00004 -0.00002 -0.00013 -0.00027 0.00018 0.00005 0.00028 0.00029 -0.00007 -0.00006 -0.00012 -0.00013 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00001 -0.00007 0.00002 0.00007 -0.00003 0.00007 -0.00002 -0.00054 -0.00021 -0.00009 -0.00037 0.00079 -0.00016 0.00013 0.00012 0.00016 0.00033 -0.00007 0.00007 0.00006 -0.00001 -0.00003 -0.00001 0.00003 0.00017 -0.00008 -0.00003 0.00005 0.00005 0.00002 0.00003 0.00001 0.00001 0.00001 0.00008 0.00008 0.00001 0.00032 0.00002 -0.00040 -0.00009 -0.00011 -0.00069 -0.00072 -0.00048 0.00001 0.00006 0.00004 -0.00018 0.00005 0.00002 0.00011 0.00007 0.00036 -0.00013 -0.00031 -0.00008 -0.00021 0.00010 -0.00013 0.00025 0.00006 -0.00007 -0.00006 0.00014 -0.00008 0.00003 -0.00007 0.00004 0.00004 0.00003 -0.00008 0.00001 -0.00014 0.00013 0.00003 -0.00007 0.00005 -0.00004 0.00001 0.00003 0.00012 0.00015 0.00012 -0.00027 -0.00003 -0.00007 0.00248 0.00254 0.00237 -0.00142 -0.00174 -0.00007 0.00001 0.00008 0.00023 0.00017 0.00247 -0.00052 0.00186 -0.00113 -0.00002 -0.00020 -0.00011 0.00055 0.00037 0.00047 -0.00173 -0.00165 -0.00205 -0.00170 -0.00162 -0.00202 -0.00166 -0.00158 -0.00197 0.00075 0.00051 0.00061 0.00068 0.00044 0.00054 0.00065 0.00041 0.00051 0.00014 0.00007 0.00045 0.00037 -0.00001 -0.00024 -0.00035 -0.00057 -0.00024 -0.00028 -0.00016 -0.00020 0.00011 0.00001 0.00033 0.00024 -0.00008 -0.00012 -0.00004 -0.00009 0.00010 0.00015 0.00020 0.00025 2.77721 2.64479 2.64863 2.76550 2.68158 2.82088 1.95571 1.92499 1.93917 2.90749 2.90013 2.11069 2.10420 2.09490 2.08535 2.08315 2.08964 2.70790 2.66889 2.66860 2.67733 2.06693 2.67804 2.06753 2.65905 2.06938 2.06942 2.09374 2.09387 2.07846 2.04954 2.04312 1.99901 1.97624 1.93959 1.99306 2.06939 2.03176 1.85262 1.93951 1.95311 1.94879 1.87310 1.89604 1.86003 1.90936 1.93186 1.94017 1.92265 1.89981 1.91638 1.91730 1.92225 1.91329 1.90541 1.88895 2.02019 2.17781 2.08518 2.01770 2.17866 2.08683 2.10290 2.09598 2.08430 2.10222 2.09687 2.08409 2.09492 2.08625 2.10202 2.09432 2.08672 2.10214 1.94506 1.94526 1.83174 1.91073 1.91488 1.91473 -3.11048 1.07353 -1.01986 3.13933 -0.00407 -3.13591 0.00529 1.06468 -1.07566 3.13614 2.35423 -1.43107 -1.68026 0.81762 3.13321 -1.02791 1.09511 0.86630 2.98836 -1.17180 -2.93482 -0.85561 1.25180 1.23226 -2.97171 -0.86431 -0.84373 1.23548 -2.94030 -3.12610 1.05170 -1.02732 -1.06123 3.11657 1.03754 1.00108 -1.10431 3.09985 -0.00238 3.13958 3.14092 -0.00030 -3.14008 0.00473 -0.00037 -3.13874 -3.14046 0.00074 0.00073 -3.14126 0.00061 -3.13993 3.13901 -0.00153 -0.00048 3.14058 3.14149 -0.00062 -0.00019 -3.14125 3.14034 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000024 0.006589 0.002309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.366463e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 6 8 9 14 4 5 21 26 27 6 7 15 16 17 18 19 20 9 10 11 12 22 13 23 13 24 25 28 29 30 1.4699 1.3997 1.4016 1.4636 1.4186 1.4928 1.0348 1.0186 1.0261 1.5384 1.5347 1.1169 1.1135 1.1086 1.1035 1.1024 1.1058 1.4329 1.4124 1.4122 1.4168 1.0937 1.4171 1.0941 1.4071 1.0951 1.0951 1.1079 1.108 1.0999 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 9 4 4 5 3 3 26 3 3 3 6 6 7 1 1 1 5 5 16 5 5 5 18 18 19 1 1 9 2 2 8 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 5 21 21 26 27 27 6 7 15 7 15 15 5 16 17 16 17 17 18 19 20 19 20 20 9 10 10 8 11 11 12 22 22 13 23 23 13 24 24 12 25 25 28 29 30 29 30 30 117.4114 117.0605 114.5573 113.2354 111.1367 114.2336 118.6084 116.4389 106.1465 111.1223 111.9031 111.6677 107.3178 108.6338 106.5655 109.3941 110.6668 111.1713 110.1779 108.8556 109.813 109.8471 110.1444 109.609 109.1684 108.2328 115.7521 124.7709 119.4769 115.6037 124.832 119.5643 120.4846 120.0889 119.4262 120.4479 120.1499 119.4022 120.0283 119.5374 120.4342 119.998 119.5597 120.4423 111.4366 111.4464 104.9442 109.4921 109.7167 109.7101 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 8 6 6 14 14 9 9 9 5 5 21 21 4 4 4 21 21 21 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 1 1 10 10 1 1 9 9 2 2 8 8 8 8 22 22 9 9 23 23 10 10 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 8 8 9 9 14 14 14 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 16 17 9 10 8 11 28 29 30 26 27 26 27 6 7 15 6 7 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 2 11 2 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -178.3595 61.3634 -58.5693 179.952 -0.1334 -179.6703 0.3028 60.9972 -61.6443 179.6779 134.7459 -81.9642 -96.3789 46.911 179.5213 -58.8834 62.7514 49.604 171.1992 -67.1659 -168.0538 -48.9282 71.84 70.7008 -170.1737 -49.4054 -48.2474 70.8782 -168.3535 -179.155 60.2287 -58.8963 -60.843 178.5408 59.4157 57.3205 -63.2957 177.5792 -0.1444 179.8809 179.9362 -0.0385 -179.9128 0.2848 -0.0011 -179.8036 -179.9213 0.0587 0.0509 -179.9692 0.0288 -179.9052 179.8326 -0.1014 -0.0234 179.9493 179.9965 -0.0308 -0.0167 -179.9891 179.9167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:7,14,13,12,11,10,6,5,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s2s8;s8;s9;s10;s11s12;s2;s5;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779750 0.000000 3.687105 5.913485 0.000000 4.749319 6.901613 1.426049 0.000000 2.413898 4.694306 1.462071 2.338152 0.000000 1.422455 3.821231 2.438974 3.691577 1.529042 0.000000 2.921805 4.355811 2.451556 2.813943 1.528924 2.532471 0.000000 1.370016 2.394095 4.812754 5.998965 3.689852 2.378214 4.186300 0.000000 2.394492 1.362105 5.815576 6.962890 4.657607 3.454764 4.764396 1.390970 0.000000 2.381123 3.663899 5.278476 6.537817 4.372976 2.962262 5.213930 1.391151 2.416096 0.000000 3.663900 2.381144 7.021959 8.240385 5.948766 4.625526 6.136463 2.409086 1.394823 2.789591 0.000000 3.655289 4.152000 6.584089 7.884542 5.728722 4.270364 6.491709 2.409375 2.789936 1.394797 2.416000 0.000000 4.151904 3.655440 7.353418 8.645595 6.399268 4.954395 6.883173 2.781933 2.416150 2.415773 1.395017 1.394735 0.000000 4.204290 1.426309 7.226398 8.185185 6.050505 5.203242 5.548363 3.673079 2.378213 4.792840 2.697090 4.958826 4.091687 0.000000 2.624544 5.108073 2.113170 2.577933 1.099229 2.135221 2.137892 3.932532 5.004278 4.500594 6.287100 5.894154 6.661618 6.496344 0.000000 2.072980 4.607840 2.655093 3.950199 2.152700 1.096765 3.472639 2.685466 3.959974 2.718218 4.937717 4.011174 4.958351 5.983416 2.466437 0.000000 2.064176 3.695762 2.709199 4.039172 2.172072 1.098259 2.792567 2.636749 3.411713 3.275373 4.489382 4.386764 4.894555 4.948690 3.057766 1.779278 0.000000 2.569512 3.596993 3.406107 3.820743 2.174894 2.754318 1.095631 3.762411 4.157155 4.943172 5.549161 6.160083 6.412965 4.756133 2.499270 3.763269 3.096365 0.000000 3.890617 5.296001 2.777473 2.551092 2.196216 3.497530 1.095188 5.201679 5.784226 6.200611 7.169557 7.509546 7.929131 6.426330 2.481475 4.323679 3.824254 1.753491 0.000000 3.363909 4.325690 2.705134 3.191310 2.181670 2.834214 1.096249 4.437476 4.831341 5.501874 6.139084 6.679637 6.951736 5.382865 3.065333 3.819117 2.650672 1.765843 1.774163 0.000000 3.922941 6.371985 1.019516 2.007014 2.048055 2.615090 3.344326 4.914221 6.061226 5.106747 7.167715 6.381040 7.305193 7.725826 2.416672 2.388791 2.981901 4.191205 3.708363 3.647592 0.000000 2.638067 4.555177 4.896768 6.120236 4.147791 2.867479 5.250418 2.165195 3.407471 1.086056 3.875381 2.142091 3.392277 5.777923 4.138864 2.259111 3.384052 5.136145 6.155966 5.646209 4.545907 0.000000 4.581748 2.687652 7.903553 9.093651 6.819410 5.557604 6.833626 3.418074 2.194640 3.872221 1.084600 3.369663 2.108509 2.394602 7.198073 5.953987 5.329036 6.181683 7.845944 6.749583 8.118663 4.957495 0.000000 4.532198 5.238040 7.161720 8.468886 6.431872 4.990940 7.343738 3.394361 3.875983 2.154156 3.400136 1.086054 2.153847 6.014102 6.536658 4.524329 5.141281 7.085408 8.339054 7.558285 6.818905 2.462758 4.255393 0.000000 5.238060 4.533054 8.387146 9.699577 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0.000000 4.636058 2.134242 8.191067 9.118613 6.743415 6.081138 6.632326 4.101124 2.766644 5.123864 2.861607 5.170392 4.211422 1.107918 6.518425 6.635619 6.398213 5.650033 7.388224 7.064515 8.455093 6.129821 2.350955 6.199068 4.726388 9.920216 9.397563 0.000000 4.640226 2.134414 8.139272 9.067881 6.758070 6.086821 7.007491 4.107610 2.771430 5.132176 2.866761 5.179193 4.218858 1.107984 6.311880 6.386208 6.650523 6.144609 7.727062 7.611586 8.221874 6.139404 2.352532 6.208881 4.733538 9.965699 9.181498 1.809510 0.000000 4.505279 2.045042 7.712747 8.442036 6.245463 5.932508 6.172341 4.443518 3.320828 5.726536 3.950414 6.108620 5.362500 1.099868 5.759215 6.481488 6.500952 5.189034 6.731688 6.850958 8.000864 6.619235 3.649642 7.195991 6.039388 9.321238 8.554298 1.805383 1.805364 0.000000 1.2417932 0.3106640 0.2583553 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6152 LenP2D= 20275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.55D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.415524874460 -649.491293465845 -0.075768591385 -649.651187855923 -0.159894390078 -649.657234557170 -0.006046701247 -649.667784909407 -0.010550352237 -649.668593917049 -0.000809007642 -649.668613087884 -0.000019170835 -649.668617966556 -0.000004878672 -649.668515670532 0.000102296024 -649.668515866264 -0.000000195732 -649.668515905990 -0.000000039725 -649.668515977876 -0.000000071886 -649.668515980854 -0.000000002978 -649.668515981121 -0.000000000267 -649.668515981194 -0.000000000074 -649.668515981179 0.000000000016 -649.668515981 16 6.475621189391e+02 -3.316128158261e+03 1.119164772841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.12430049e-01 -8.00875095e-01 -1.42792809e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1 1 1 1 -0.010466201 0.025297029 0.026618917 -0.032096618 0.015257545 0.006560447 0.006611920 0.001356242 -0.012350465 -0.019340082 -0.000471991 -0.002126655 0.010604176 0.018032039 -0.000779285 -0.015332608 -0.005813894 -0.014908735 0.004380327 0.008534058 0.004547270 -0.010026240 -0.013781576 0.000359483 0.022896057 0.009357807 -0.004667894 0.006872716 -0.010640569 -0.000550775 0.018812574 -0.012321090 -0.003081243 0.005345046 -0.013717833 -0.000562505 0.007089218 -0.005406494 -0.001785640 0.000394393 0.019898211 -0.000871721 0.000588009 -0.004030493 0.014155045 -0.000635391 -0.011661646 -0.001858368 -0.001905451 0.001703508 -0.007585890 0.007240937 -0.001258711 0.002496341 -0.006285470 -0.002690086 -0.001171188 -0.000705197 -0.000500159 -0.006304506 0.007880918 -0.017410025 -0.003797639 -0.006519013 -0.001360411 0.001721485 -0.000526474 0.007373040 -0.000236331 0.001501219 -0.006328601 0.000122591 0.006003139 -0.001148457 -0.001564057 -0.006924353 0.006193924 -0.011839176 -0.005400809 -0.001790736 0.021872581 0.007117281 -0.002738584 -0.005734571 0.008918050 -0.002535672 0.001889522 -0.006092072 0.002603625 0.001432961 0.032096618 0.009875362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.696100966089 -649.696133223949 -0.000032257861 -649.696132729044 0.000000494905 -649.696134262181 -0.000001533137 -649.696134279883 -0.000000017702 -649.696134284331 -0.000000004448 -649.696134284522 -0.000000000191 -649.696134284538 -0.000000000016 -649.696134284548 -0.000000000010 -649.696134285 9 6.465223806093e+02 -3.279406418214e+03 1.101582702527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785178 -18.782687 -14.006020 -13.993051 -9.957567 -9.956919 -9.946123 -9.945485 -9.921924 -9.900664 -9.899637 -9.897032 -9.896668 -9.861553 -0.969946 -0.953119 -0.872253 -0.767197 -0.731456 -0.682174 -0.671097 -0.643374 -0.625817 -0.611507 -0.544291 -0.529428 -0.507398 -0.484446 -0.461367 -0.455363 -0.442491 -0.426506 -0.420368 -0.409910 -0.406118 -0.395047 -0.387064 -0.371870 -0.358768 -0.339879 -0.332276 -0.317194 -0.312592 -0.302687 -0.296614 -0.277985 -0.270177 -0.267354 -0.263784 -0.205878 -0.182864 -0.178218 -0.171680 -0.023748 -0.017654 0.034006 0.059771 0.067902 0.087481 0.096105 0.101401 0.115581 0.121932 0.127728 0.130860 0.140472 0.152170 0.156166 0.160246 0.169787 0.173046 0.174510 0.175694 0.185581 0.189921 0.199815 0.202024 0.223652 0.229026 0.236827 0.238954 0.252250 0.259417 0.268585 0.277923 0.290760 0.299412 0.303437 0.313260 0.316324 0.329857 0.341058 0.359198 0.361463 0.375049 0.379400 0.393027 0.396121 0.403490 0.413847 0.416543 0.423882 0.430232 0.441482 0.444404 0.451858 0.465510 0.475663 0.486776 0.509843 0.530164 0.533771 0.555797 0.582892 0.600039 0.612833 0.629746 0.641188 0.655608 0.665366 0.716786 0.736603 0.762175 0.770590 0.778937 0.841210 0.854069 0.882303 0.887421 0.919043 0.928524 0.935750 0.949418 0.976122 0.984386 0.998233 1.014323 1.033238 1.045800 1.049169 1.064377 1.072627 1.109358 1.118118 1.144346 1.164469 1.182735 1.200091 1.250117 1.252486 1.283950 1.302483 1.328138 1.432301 1.489397 1.522401 1.785497 1.823609 22.278439 22.505847 22.519000 22.544508 22.589428 22.633367 22.664730 22.669361 22.685734 22.782867 31.413298 31.489874 41.563212 41.579050 29.116444 29.115868 22.051028 22.051341 15.956309 15.955468 15.957980 15.958281 15.959174 15.954859 15.954923 15.955606 15.956334 15.956342 2.474592 2.592019 1.919833 1.576133 1.668133 1.719948 1.712804 1.743923 1.630723 1.543924 1.521075 1.648185 1.458580 1.379833 1.449570 1.586668 1.361048 1.367668 1.179397 1.299557 1.160597 1.353542 1.376359 1.437816 1.317905 1.232018 1.335780 1.535620 1.244325 1.230467 1.349706 1.965698 1.505050 1.600540 2.148197 1.479632 1.707958 1.707722 1.838689 1.542576 1.612057 2.044638 1.946962 1.273302 1.560400 1.192788 1.318664 1.889392 1.463138 1.110254 1.158187 1.217676 1.233460 1.292252 1.420098 1.757586 1.261378 1.776305 1.611103 1.652466 1.820521 1.775102 1.256158 1.289103 1.443427 1.116347 1.248611 1.376835 1.291540 1.786886 1.500040 1.408220 1.807743 1.718357 1.583038 1.612846 1.677604 1.424206 1.397654 1.640373 1.528350 1.628935 2.266209 1.535487 1.862169 1.861802 1.674128 1.892875 2.194519 2.103892 2.338606 2.327187 2.003153 1.915328 2.062437 1.943927 1.868833 2.225691 1.767305 2.048714 2.571562 2.272941 2.845711 2.046291 1.758196 2.029878 2.845007 2.365843 2.484267 2.458876 2.487113 2.847246 2.974236 2.906098 2.888126 2.943603 3.229279 2.919109 2.811326 3.001578 2.961303 2.911926 2.961461 2.825016 2.685566 2.534806 2.644240 2.695605 2.610489 2.620828 2.680610 2.829671 2.785693 2.667410 3.020433 3.087977 2.988995 2.803047 2.937119 3.109837 3.254309 3.324972 5.365526 5.425356 57.409511 57.409227 57.391560 57.407277 57.406983 57.398552 57.394557 57.380947 57.395569 57.382131 80.090963 80.053542 105.842291 105.841005 6.465223806093D+02 PT2556S 2017-05-16T07:56:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 H H H H -0.271232 -0.221960 -0.287729 -0.514155 -0.074334 -0.309156 -0.694954 0.298164 0.202609 -0.358327 -0.354507 -0.240324 -0.277398 -0.563287 0.182350 0.174707 0.222877 0.240026 0.244936 0.213933 0.228359 0.242555 0.252493 0.228760 0.228783 0.272717 0.238914 0.220997 0.222241 0.251942 0.00000 -9.95692 -9.94612 -9.94549 -9.92192 -9.90066 -9.89964 -9.89703 -9.89667 -9.86155 -0.96995 -0.95312 -0.87225 -0.76720 -0.73146 -0.68217 -0.67110 -0.64337 -0.62582 -0.61151 -0.54429 -0.52943 -0.50740 -0.48445 -0.46137 -0.45536 -0.44249 -0.42651 -0.42037 -0.40991 -0.40612 -0.39505 -0.38706 -0.37187 -0.35877 -0.33988 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85934 0.94518 0.90968 0.95844 1.17030 1.30159 0.16176 0.35596 0.45454 1.13234 0.85934 0.94761 0.90096 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31.1013 -2.7830 38.6965 -12.9157 -1.0466 7.1071 11.7963 -3468.0867 -951.3843 -235.7538 78.9592 -129.9259 -31.3322 -38.9160 9.3103 -72.1610 -816.3064 -713.2669 -217.7545 -6.3426 -2.7659 -11.6924 0 -649.6961343 5.864E-9 4.751E-5 7.6490036,-0.4708417,-7.1781619,7.8279134,-4.3893036,0.9215391 C01 [X(C10H16N2O2)] -0.0050704 -0.2427068 0.5808325 @ -0.000050002 -0.000140360 0.000003097 0.000070906 0.000042809 0.000004315 0.000140627 -0.000038979 -0.000046916 -0.000146705 0.000089174 0.000016082 -0.000096453 0.000015210 0.000003290 0.000217170 0.000099686 -0.000028839 0.000010616 0.000041048 0.000006486 -0.000109320 -0.000045088 -0.000036160 0.000053741 0.000050101 0.000010821 -0.000001950 0.000052953 0.000020882 -0.000005112 -0.000002340 0.000000862 0.000020612 -0.000000961 -0.000001667 -0.000001856 -0.000015841 0.000011275 -0.000116696 -0.000071719 -0.000018679 -0.000006704 0.000002161 0.000008380 -0.000010887 0.000004165 0.000017975 -0.000034079 -0.000016328 0.000016252 0.000007519 -0.000026151 0.000004922 -0.000007640 -0.000007900 -0.000011045 -0.000006049 -0.000016541 -0.000005143 0.000003974 -0.000007097 0.000018793 -0.000006502 -0.000018661 0.000010169 -0.000004815 0.000018166 0.000002139 -0.000008669 -0.000006677 0.000009848 0.000001900 -0.000000874 0.000001659 0.000008012 -0.000011959 -0.000009201 0.000016502 0.000003191 0.000006483 0.000026921 0.000000822 -0.000010887 0.000029280 0.000003272 -0.000000204 0.000005660 0.000004715 -0.000004989 180.11919999999992 AuxInfo=1/0/N:7,14,13,12,11,10,6,5,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s2s8;s8;s9;s10;s11s12;s2;s5;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000051011 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:7,14,13,12,11,10,6,5,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s2s8;s8;s9;s10;s11s12;s2;s5;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11503.inp" -scrdir="/scratch/" chk=000051011-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 000051011 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 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 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 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 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 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| 0.000319 0.000076 0.047732 0.014992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.044125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 881.6052251964 172 400 172 53 53 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 30 30 30 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 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:7,14,13,12,11,10,6,5,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s2s8;s8;s9;s10;s11s12;s2;s5;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646714 0.000000 3.691036 6.183335 0.000000 4.843164 7.141102 1.418613 0.000000 2.411808 4.762751 1.492830 2.449753 0.000000 1.469920 4.116201 2.423338 3.736716 1.538405 0.000000 3.010375 4.927193 2.497028 2.958182 1.534725 2.542747 0.000000 1.399676 2.398651 4.858682 6.116022 3.728053 2.452370 4.284518 0.000000 2.398947 1.401643 6.077690 7.233791 4.799887 3.744411 5.158508 1.432869 0.000000 2.491708 3.700015 5.206634 6.583816 4.394846 2.885486 5.075340 1.412356 2.457539 0.000000 3.700053 2.493989 7.306454 8.529595 6.109729 4.910006 6.482633 2.458480 1.412180 2.824621 0.000000 3.768412 4.235153 6.609782 7.994757 5.805350 4.301955 6.423284 2.456045 2.836286 1.416758 2.445855 0.000000 4.234436 3.770629 7.535374 8.863971 6.532952 5.135294 7.026079 2.837411 2.455782 2.445891 1.417149 1.407104 0.000000 4.110064 1.463632 7.598997 8.487265 6.157477 5.579161 6.207587 3.735679 2.444054 4.900724 2.877719 5.126350 4.294531 0.000000 2.522918 4.478153 2.172546 2.785607 1.116894 2.153390 2.167538 3.878504 4.739400 4.752396 6.099458 6.116268 6.685393 5.787876 0.000000 2.118361 4.616955 2.593678 3.955540 2.200862 1.113465 3.509531 2.750740 4.083621 2.851070 5.107305 4.200406 5.156556 6.056160 2.579972 0.000000 2.130688 4.633545 2.768659 4.088507 2.184530 1.108579 2.715324 2.748343 4.089451 2.828967 5.107052 4.179141 5.145265 6.071894 3.077358 1.807376 0.000000 2.686949 4.086699 3.448864 3.972220 2.172851 2.794645 1.103536 3.878583 4.493666 4.878658 5.826606 6.133167 6.532651 5.271663 2.478817 3.848250 3.028643 0.000000 3.980127 5.721493 2.750985 2.641003 2.172411 3.495517 1.102363 5.308898 6.111499 6.143182 7.470022 7.501913 8.079720 6.917080 2.518539 4.344540 3.738180 1.802639 0.000000 3.456620 5.483757 2.746436 3.295889 2.178764 2.789166 1.105776 4.535562 5.513606 5.089673 6.728928 6.393969 7.109032 6.779722 3.091456 3.762372 2.502672 1.800519 1.789056 0.000000 3.860268 6.381967 1.034850 2.059539 2.100854 2.555031 3.400600 4.875640 6.144742 5.059396 7.291283 6.414502 7.408134 7.807867 2.537645 2.259597 3.008191 4.241974 3.731605 3.658514 0.000000 2.766420 4.574269 4.616671 6.030581 4.088414 2.560781 4.882911 2.177140 3.452374 1.093745 3.918322 2.173958 3.432073 5.869596 4.617033 2.347931 2.308309 4.924544 5.928766 4.771629 4.392623 0.000000 4.575303 2.769830 8.242749 9.410428 6.977591 5.879371 7.260888 3.453741 2.177908 3.918653 1.094076 3.432254 2.174323 2.555911 6.874444 6.113387 6.117064 6.501891 8.198648 7.560837 8.258808 5.012320 0.000000 4.661436 5.329754 7.106744 8.519542 6.484485 4.948303 7.151127 3.442942 3.931331 2.176252 3.441813 1.095066 2.177192 6.200178 6.885894 4.718612 4.689800 6.970044 8.233981 7.010625 6.831396 2.493976 4.340100 0.000000 5.329084 4.664196 8.597764 9.939336 7.622634 6.208966 8.101895 3.932477 3.442937 3.441789 2.176860 2.177294 1.095084 4.942287 7.774605 6.185858 6.173148 7.591679 9.159853 8.149950 8.439811 4.339884 2.494510 2.516655 0.000000 5.618873 7.986264 2.058210 1.018599 3.243377 4.413140 3.513034 6.841806 8.016380 7.192759 9.280691 8.588870 9.534550 9.348170 3.745760 4.635353 4.551371 4.592196 3.133234 3.574006 2.646338 6.544057 10.191544 9.034213 10.595774 0.000000 5.239776 7.380416 2.111694 1.026078 2.952245 4.267025 3.607250 6.535225 7.572761 7.083437 8.889257 8.484539 9.293041 8.671173 2.903720 4.353951 4.810973 4.498831 3.180570 4.146458 2.432964 6.590311 9.727055 9.046098 10.369963 1.738127 0.000000 4.636058 2.134242 8.191067 9.118613 6.743414 6.081137 6.632325 4.101123 2.766644 5.123864 2.861606 5.170392 4.211422 1.107918 6.518425 6.635618 6.398212 5.650033 7.388224 7.064515 8.455093 6.129821 2.350954 6.199069 4.726387 9.920215 9.397563 0.000000 4.640226 2.134413 8.139271 9.067880 6.758070 6.086821 7.007490 4.107609 2.771430 5.132175 2.866761 5.179192 4.218858 1.107984 6.311880 6.386208 6.650523 6.144608 7.727061 7.611585 8.221874 6.139404 2.352531 6.208881 4.733538 9.965698 9.181498 1.809509 0.000000 4.505280 2.045043 7.712747 8.442035 6.245463 5.932508 6.172340 4.443518 3.320829 5.726535 3.950415 6.108621 5.362501 1.099869 5.759215 6.481488 6.500952 5.189034 6.731688 6.850957 8.000864 6.619235 3.649642 7.195992 6.039388 9.321238 8.554299 1.805383 1.805364 0.000000 C10H16N2O2 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 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:7,14,13,12,11,10,6,5,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s2s8;s8;s9;s10;s11s12;s2;s5;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2417934 0.3106640 0.2583553 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6152 LenP2D= 20275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.55D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.457121693711 -649.520600443424 -0.063478749713 -649.666980685754 -0.146380242329 -649.670078489907 -0.003097804153 -649.694784027060 -0.024705537153 -649.696082146296 -0.001298119236 -649.696145358701 -0.000063212405 -649.696156809721 -0.000011451020 -649.696133420895 0.000023388827 -649.696133619760 -0.000000198866 -649.696133643723 -0.000000023963 -649.696133700784 -0.000000057061 -649.696133708303 -0.000000007519 -649.696133708441 -0.000000000138 -649.696133708484 -0.000000000043 -649.696133708466 0.000000000018 -649.696133708 16 6.465223858116e+02 -3.279406496420e+03 1.101582751704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282477. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 2.60D+02 7.73D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 8.62D+01 1.61D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 4.50D-01 6.30D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 1.01D-04 9.60D-04. 50 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 7.23D-09 8.75D-06. 4 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 5.35D-13 9.43D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 3.13D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.772 4.642 144.088 -1.909 -2.738 79.271 280.303 16.521 272.599 -3.497 -11.135 121.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.800S 2017-05-16T08:02:30.000+02:00 -18.78517 -18.78268 -14.00602 -13.99305 -9.95757 -9.95692 -9.94611 -9.94549 -9.92193 -9.90066 -9.89964 -9.89703 -9.89667 -9.86155 -0.96994 -0.95312 -0.87225 -0.76720 -0.73146 -0.68217 -0.67110 -0.64337 -0.62582 -0.61151 -0.54429 -0.52943 -0.50740 -0.48445 -0.46137 -0.45536 -0.44249 -0.42650 -0.42036 -0.40991 -0.40612 -0.39505 -0.38706 -0.37187 -0.35877 -0.33988 -0.33228 -0.31719 -0.31260 -0.30269 -0.29662 -0.27798 -0.27018 -0.26735 -0.26378 -0.20588 -0.18286 -0.17822 -0.17168 -0.02375 -0.01765 0.03401 0.05977 0.06790 0.08749 0.09610 0.10140 0.11558 0.12194 0.12773 0.13087 0.14047 0.15217 0.15617 0.16025 0.16979 0.17304 0.17451 0.17570 0.18558 0.18992 0.19982 0.20204 0.22366 0.22903 0.23681 0.23895 0.25225 0.25941 0.26859 0.27792 0.29074 0.29941 0.30344 0.31327 0.31635 0.32986 0.34104 0.35920 0.36148 0.37506 0.37940 0.39303 0.39614 0.40347 0.41385 0.41655 0.42386 0.43024 0.44148 0.44440 0.45187 0.46552 0.47567 0.48678 0.50983 0.53019 0.53377 0.55583 0.58289 0.60005 0.61283 0.62975 0.64118 0.65560 0.66538 0.71678 0.73662 0.76219 0.77058 0.77894 0.84121 0.85407 0.88230 0.88742 0.91904 0.92852 0.93575 0.94942 0.97612 0.98439 0.99823 1.01431 1.03322 1.04580 1.04917 1.06438 1.07263 1.10936 1.11812 1.14436 1.16445 1.18272 1.20008 1.25010 1.25248 1.28397 1.30248 1.32813 1.43231 1.48940 1.52240 1.78550 1.82364 22.27844 22.50585 22.51900 22.54451 22.58943 22.63337 22.66473 22.66936 22.68573 22.78286 31.41330 31.48988 41.56322 41.57906 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 27 28 29 30 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 H H H H -0.249165 -0.246555 -0.318648 -0.589398 -0.041647 -0.326747 -0.686862 0.268211 0.177893 -0.331264 -0.336768 -0.254781 -0.250761 -0.538391 0.205623 0.190007 0.222171 0.232603 0.241731 0.203138 0.239008 0.253414 0.240178 0.222734 0.222468 0.300904 0.268255 0.219120 0.218332 0.245198 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 -0.249165 -0.246555 -0.079640 -0.020239 0.163976 0.085430 -0.009390 0.268211 0.177893 -0.077849 -0.096590 -0.032046 -0.028293 0.144259 0.00000 2.62386796e-02 -1.41691810e-01 -6.12699178e-01 1.75772343e+02 4.64176725e+00 1.44088355e+02 -1.90938521e+00 -2.73770577e+00 7.92706906e+01 -13.2683 -4.8973 -0.0007 0.0006 0.0007 1.5426 33.0015 38.9215 63.2964 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 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|A|A|A|A|A|A|A|A|A|A|A|A 33.0010 38.5718 63.2888 91.6566 103.2079 132.4860 167.4479 181.9903 206.2455 234.9837 242.8703 267.6500 303.5003 314.8999 329.6522 355.2201 383.2570 459.6103 474.1988 504.5815 534.3756 560.2295 569.8544 592.8353 715.8820 726.4939 740.7707 746.2137 804.6150 827.3902 869.4575 898.0411 933.3443 950.6535 955.0571 982.8758 986.8029 1047.6208 1077.0665 1110.6709 1115.1265 1136.7893 1150.2661 1156.4051 1162.9585 1172.5166 1199.8186 1225.7814 1228.4980 1246.8084 1278.8315 1303.6839 1347.0133 1366.8985 1379.4852 1400.0077 1426.0419 1441.0012 1461.2799 1464.2666 1466.2860 1471.3099 1482.7898 1486.0893 1497.2527 1593.9801 1601.0054 1645.6977 2896.8788 2928.0329 2954.7915 2989.1975 3012.7094 3041.1013 3089.7717 3109.1899 3123.8303 3132.7908 3148.7096 3162.7754 3173.2811 3324.7470 3429.3566 3612.1829 3.5371 3.3096 4.1130 3.3895 3.1451 2.4993 3.3943 3.6160 1.4026 2.1608 1.3983 3.2017 3.1345 3.4398 1.1816 1.3037 3.6908 3.1582 2.5707 6.2721 2.5282 3.9669 4.5395 4.5354 2.0269 3.5520 1.2350 3.3126 5.2062 1.5216 2.5149 1.3805 1.2644 1.9071 1.3655 6.8621 6.4318 2.0917 1.8745 1.2663 1.9976 1.6544 1.4686 1.9271 2.0444 1.0662 2.8131 1.5371 1.6126 3.1819 1.4915 1.2460 1.3852 1.2914 1.5156 4.9166 1.5794 1.5138 1.0564 1.1160 1.0507 1.0874 1.1252 1.1438 2.1989 6.0286 7.5205 1.0870 1.0823 1.0601 1.0331 1.0362 1.1009 1.1037 1.0983 1.1004 1.0989 1.0849 1.0899 1.0931 1.0994 1.0739 1.0469 1.0976 0.0023 0.0029 0.0097 0.0168 0.0197 0.0258 0.0561 0.0706 0.0352 0.0703 0.0486 0.1351 0.1701 0.2010 0.0757 0.0969 0.3194 0.3931 0.3406 0.9409 0.4254 0.7336 0.8685 0.9392 0.6120 1.1046 0.3993 1.0868 1.9859 0.6137 1.1201 0.6560 0.6490 1.0155 0.7339 3.9058 3.6902 1.3525 1.2812 0.9203 1.4636 1.2596 1.1449 1.5183 1.6291 0.8636 2.3860 1.3607 1.4340 2.9143 1.4372 1.2478 1.4808 1.4216 1.6993 5.6778 1.8924 1.8520 1.3290 1.4098 1.3310 1.3869 1.4576 1.4883 2.9043 9.0247 11.3575 1.7345 5.3513 5.3549 5.3144 5.4552 5.8875 6.0141 6.1776 6.2675 6.3180 6.2733 6.3664 6.4422 6.5226 6.9943 7.2542 8.4382 2.3699 1.3708 0.2204 8.9934 5.6579 5.6914 0.0414 0.3319 1.9412 2.5195 0.2583 3.8853 0.3623 5.0665 157.6562 135.0020 0.2364 2.4448 2.2718 4.4847 1.1976 0.0091 3.8427 9.5618 77.5611 0.1907 115.3535 8.7016 10.9773 0.0017 4.5861 3.8054 4.4560 1.4932 0.4915 10.4268 110.5755 19.8806 10.1068 1.3381 114.8989 4.7899 15.4061 1.6222 3.2338 1.0112 147.0481 4.3256 24.7535 196.3375 13.0218 1.4089 7.0824 13.5716 18.1629 0.5194 14.7844 32.2977 21.5983 24.7753 12.6508 57.7178 26.4636 1.0130 106.1614 62.7929 8.8754 6.2315 58.5641 56.3325 70.7924 18.5825 45.9306 52.0750 31.8635 19.8019 22.5275 0.2833 21.2565 29.9874 9.7774 25.9771 15.9480 4.8179 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 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