Gaussian 09 GINC-KIMIK2027 CBGUSER 000246741 EM64L-G09RevD.01 29-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:14,12,13,10,11,6,7,5,8,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.2,13.1/rA:24OO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s5;s6;s3s4s5;s1s2s5;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9103.inp" -scrdir="/scratch/" chk=000246741.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 000246741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 3 9 9 8 8 20 21 6 8 9 15 7 16 17 10 11 12 18 13 19 14 22 14 23 24 1.3961 1.4259 1.1942 1.3291 1.3978 1.0121 1.0168 1.5335 1.5262 1.5323 1.1198 1.5063 1.1131 1.1123 1.4031 1.4023 1.3964 1.0941 1.3983 1.0877 1.3992 1.0896 1.3978 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 8 8 20 6 6 6 8 8 9 5 5 5 7 7 16 6 6 10 3 3 4 1 1 2 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 8 20 21 21 8 9 15 9 15 15 7 16 17 16 17 17 10 11 11 4 5 5 2 5 5 12 18 18 13 19 19 14 22 22 14 23 23 13 24 24 110.3195 109.7763 115.5672 115.53 112.7041 113.9176 112.1475 110.1515 99.98 110.9154 109.309 111.7048 110.5927 109.6279 109.6419 110.7821 104.2431 120.2629 119.9969 119.7377 124.4968 112.4349 122.8633 119.2229 107.4744 133.3021 120.0126 120.0917 119.8953 119.9951 120.3662 119.6377 120.227 119.7605 120.0124 120.2107 119.8147 119.9745 119.8168 120.0616 120.1215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 1 1 20 20 21 21 8 8 8 9 9 9 15 15 15 6 6 9 9 15 15 6 6 8 8 15 15 5 5 16 16 17 17 6 6 11 11 6 6 10 10 7 7 18 18 7 7 19 19 10 10 22 22 11 11 23 23 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 9 9 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 2 5 4 5 3 5 3 5 7 16 17 7 16 17 7 16 17 3 4 3 4 3 4 1 2 1 2 1 2 10 11 10 11 10 11 12 18 12 18 13 19 13 19 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -1.1601 -179.2019 0.5535 -173.6138 1.2984 -148.5671 37.0332 -13.9258 171.6745 -152.3298 85.2555 -29.1407 95.0137 -27.401 -141.7971 -26.9678 -149.3825 96.2213 -120.6802 54.328 -0.8927 174.1155 114.3641 -70.6278 121.2367 -59.0567 0.1679 179.8745 -116.3023 63.4043 -65.6128 114.9619 57.3447 -122.0806 171.8556 -7.5697 -179.4319 0.7821 -0.0052 -179.7911 179.3539 -0.2689 -0.0744 -179.6972 0.0577 179.9536 179.8441 -0.26 0.1018 -179.8126 179.7274 -0.187 -0.0306 179.851 -179.9263 -0.0446 -0.0493 -179.9309 179.865 -0.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5055 LenP2D= 17547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.51D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00423 0.00552 0.00929 0.01337 0.01502 0.01577 0.01698 0.02066 0.02084 0.02095 0.02105 0.02109 0.02115 0.02115 0.02121 0.03076 0.04210 0.04848 0.05510 0.05628 0.07038 0.09368 0.13005 0.14203 0.15000 0.15566 0.16000 0.16001 0.16003 0.16009 0.16080 0.16320 0.21928 0.22005 0.22218 0.23061 0.23465 0.23756 0.25345 0.26961 0.27084 0.29572 0.31047 0.31789 0.32221 0.32474 0.32872 0.34108 0.34876 0.34963 0.35024 0.35335 0.36089 0.39086 0.41678 0.42232 0.44917 0.45370 0.45593 0.45908 0.45989 0.49752 0.50683 0.57607 1.08034 RFO step: Lambda=-4.27507190D-07. 1 2 3 0.00132295 0.00000187 0.00000000 0.00000161 0.00000101 0.00000101 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 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 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 2.86459 2.67997 2.34802 2.52591 2.59822 1.91926 1.92473 2.96480 2.86108 2.91083 2.09229 2.88359 2.09105 2.08942 2.68455 2.67946 2.66922 2.07228 2.67247 2.07466 2.67371 2.07081 2.67027 2.07093 2.07058 1.92084 1.83765 2.11058 2.08848 2.07883 2.00864 1.98143 1.89486 1.76094 1.92157 1.89102 1.99312 1.89051 1.89024 1.92595 1.90536 1.85320 2.11611 2.09302 2.07398 2.12141 2.01950 2.14226 2.13007 1.88572 2.26723 2.10011 2.08668 2.09633 2.10887 2.08782 2.08647 2.10268 2.08687 2.09362 2.09439 2.09255 2.09625 2.08632 2.09899 2.09788 -0.00317 3.11684 -0.00646 -3.12417 0.01224 -3.03147 0.11568 -0.00126 -3.13730 -2.56762 1.56199 -0.44081 1.69868 -0.45489 -2.45769 -0.40546 -2.55903 1.72136 -2.15568 0.98066 -0.01568 3.12066 1.97951 -1.16733 2.17111 -0.95027 0.01229 -3.10909 -2.00577 1.15604 -0.95748 2.19770 1.17682 -1.95117 -3.07597 0.07922 -3.13309 -0.00359 -0.00495 3.12455 3.13080 -0.00360 0.00247 -3.13193 0.00337 3.13869 -3.12607 0.00926 0.00162 -3.13982 3.13603 -0.00542 0.00078 3.13935 -3.13452 0.00405 -0.00325 3.14136 3.13819 -0.00038 0.00000 0.00013 -0.00013 0.00001 0.00007 -0.00003 0.00000 0.00009 0.00005 -0.00012 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00006 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00009 -0.00007 -0.00002 -0.00007 -0.00003 0.00010 -0.00013 -0.00001 0.00014 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00008 0.00004 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00046 0.00093 0.00034 -0.00005 0.00026 -0.00001 0.00001 0.00010 -0.00013 0.00000 0.00006 0.00002 -0.00011 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00021 0.00036 0.00029 -0.00018 -0.00004 0.00008 0.00016 -0.00015 0.00018 0.00002 -0.00029 0.00019 -0.00019 -0.00039 0.00026 -0.00024 0.00037 0.00034 -0.00024 -0.00010 -0.00017 -0.00013 0.00030 -0.00019 -0.00020 0.00040 0.00001 0.00000 -0.00002 0.00011 -0.00008 -0.00002 0.00005 -0.00004 -0.00001 -0.00004 -0.00001 0.00005 -0.00003 0.00002 0.00001 0.00032 0.00026 -0.00039 -0.00031 -0.00012 0.00047 0.00027 0.00158 0.00138 -0.00016 -0.00049 -0.00063 -0.00057 -0.00090 -0.00104 -0.00021 -0.00053 -0.00067 -0.00045 -0.00028 -0.00009 0.00008 -0.00032 -0.00014 0.00058 -0.00012 0.00029 -0.00041 0.00029 -0.00041 -0.00004 -0.00026 0.00005 -0.00017 0.00051 0.00029 -0.00007 0.00020 0.00014 0.00041 0.00004 0.00011 -0.00018 -0.00010 0.00001 0.00005 -0.00026 -0.00022 0.00006 0.00010 -0.00001 0.00003 -0.00013 0.00000 -0.00017 -0.00004 0.00009 -0.00003 0.00005 -0.00007 -0.00001 -0.00001 -0.00023 0.00004 -0.00030 -0.00009 -0.00006 0.00016 0.00005 -0.00050 0.00004 -0.00007 0.00008 0.00002 -0.00007 0.00011 0.00002 0.00000 -0.00004 -0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00006 -0.00018 0.00036 -0.00013 0.00034 0.00000 0.00012 -0.00014 0.00003 -0.00013 0.00014 0.00009 0.00002 0.00012 0.00012 -0.00009 -0.00028 0.00021 -0.00022 0.00001 -0.00022 0.00004 0.00019 -0.00039 0.00005 0.00033 -0.00003 0.00009 -0.00006 0.00000 0.00004 -0.00004 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00006 -0.00055 -0.00001 -0.00271 -0.00009 -0.00230 -0.00511 0.00371 0.00090 -0.00113 -0.00136 -0.00110 -0.00126 -0.00149 -0.00123 -0.00142 -0.00165 -0.00139 -0.00009 0.00257 0.00008 0.00274 0.00020 0.00286 0.00005 0.00066 -0.00003 0.00057 0.00005 0.00066 0.00150 0.00183 0.00169 0.00201 0.00136 0.00168 0.00016 -0.00005 -0.00017 -0.00037 -0.00014 -0.00028 0.00017 0.00003 0.00005 0.00000 0.00025 0.00020 -0.00006 -0.00018 0.00008 -0.00004 0.00007 0.00002 0.00012 0.00006 -0.00007 -0.00001 0.00006 0.00011 -0.00047 0.00092 0.00011 -0.00001 -0.00004 -0.00011 -0.00005 0.00026 -0.00009 -0.00049 0.00010 -0.00005 -0.00002 0.00000 -0.00006 0.00013 0.00002 -0.00003 -0.00006 0.00000 -0.00006 0.00000 0.00003 -0.00001 -0.00001 -0.00015 0.00019 0.00066 -0.00030 0.00030 0.00008 0.00029 -0.00029 0.00021 -0.00012 -0.00015 0.00028 -0.00017 -0.00028 0.00038 -0.00033 0.00009 0.00055 -0.00046 -0.00009 -0.00039 -0.00009 0.00049 -0.00058 -0.00015 0.00073 -0.00002 0.00009 -0.00008 0.00010 -0.00005 -0.00006 0.00010 -0.00009 0.00000 -0.00005 0.00000 0.00005 -0.00004 0.00000 0.00004 0.00039 -0.00029 -0.00040 -0.00302 -0.00022 -0.00183 -0.00483 0.00528 0.00228 -0.00129 -0.00185 -0.00173 -0.00183 -0.00239 -0.00227 -0.00162 -0.00218 -0.00206 -0.00055 0.00229 -0.00001 0.00282 -0.00013 0.00271 0.00064 0.00054 0.00026 0.00016 0.00034 0.00025 0.00146 0.00157 0.00173 0.00184 0.00187 0.00198 0.00009 0.00016 -0.00003 0.00004 -0.00011 -0.00017 -0.00001 -0.00007 0.00006 0.00005 -0.00001 -0.00002 0.00001 -0.00008 0.00007 -0.00002 -0.00006 0.00001 -0.00005 0.00002 0.00002 -0.00005 0.00011 0.00004 2.86412 2.68089 2.34813 2.52590 2.59818 1.91915 1.92468 2.96506 2.86099 2.91033 2.09239 2.88354 2.09103 2.08943 2.68449 2.67959 2.66924 2.07226 2.67241 2.07466 2.67365 2.07081 2.67030 2.07091 2.07057 1.92069 1.83783 2.11123 2.08818 2.07914 2.00872 1.98172 1.89456 1.76115 1.92145 1.89087 1.99340 1.89034 1.88996 1.92632 1.90503 1.85329 2.11665 2.09257 2.07388 2.12103 2.01941 2.14275 2.12949 1.88556 2.26796 2.10010 2.08677 2.09625 2.10898 2.08777 2.08641 2.10278 2.08677 2.09361 2.09434 2.09255 2.09630 2.08628 2.09899 2.09792 -0.00278 3.11655 -0.00686 -3.12719 0.01202 -3.03330 0.11085 0.00402 -3.13501 -2.56892 1.56013 -0.44254 1.69685 -0.45729 -2.45996 -0.40708 -2.56121 1.71930 -2.15623 0.98295 -0.01569 3.12349 1.97939 -1.16462 2.17175 -0.94973 0.01255 -3.10893 -2.00543 1.15628 -0.95603 2.19927 1.17856 -1.94933 -3.07410 0.08119 -3.13301 -0.00344 -0.00497 3.12459 3.13069 -0.00377 0.00247 -3.13200 0.00342 3.13874 -3.12608 0.00923 0.00163 -3.13991 3.13610 -0.00543 0.00072 3.13936 -3.13457 0.00407 -0.00323 3.14131 3.13830 -0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000036 0.004803 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.498598e-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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 3 9 9 8 8 20 21 6 8 9 15 7 16 17 10 11 12 18 13 19 14 22 14 23 24 1.5159 1.4182 1.2425 1.3367 1.3749 1.0156 1.0185 1.5689 1.514 1.5403 1.1072 1.5259 1.1065 1.1057 1.4206 1.4179 1.4125 1.0966 1.4142 1.0979 1.4149 1.0958 1.413 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 1 8 8 20 6 6 6 8 8 9 5 5 5 7 7 16 6 6 10 3 3 4 1 1 2 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 8 20 21 21 8 9 15 9 15 15 7 16 17 16 17 17 10 11 11 4 5 5 2 5 5 12 18 18 13 19 19 14 22 22 14 23 23 13 24 24 110.0562 105.2895 120.9271 119.6611 119.1085 115.0865 113.5276 108.5672 100.8946 110.0978 108.3474 114.1975 108.3181 108.3028 110.3486 109.1693 106.1803 121.2439 119.9215 118.8302 121.548 115.7088 122.7425 122.0438 108.0436 129.9025 120.3277 119.5581 120.1106 120.8296 119.6232 119.546 120.4749 119.5687 119.9554 119.9997 119.8943 120.106 119.5373 120.263 120.1994 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 1 1 20 20 21 21 8 8 8 9 9 9 15 15 15 6 6 9 9 15 15 6 6 8 8 15 15 5 5 16 16 17 17 6 6 11 11 6 6 10 10 7 7 18 18 7 7 19 19 10 10 22 22 11 11 23 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 9 9 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 2 5 4 5 3 5 3 5 7 16 17 7 16 17 7 16 17 3 4 3 4 3 4 1 2 1 2 1 2 10 11 10 11 10 11 12 18 12 18 13 19 13 19 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -0.1815 178.5818 -0.3701 -179.0019 0.7011 -173.6902 6.628 -0.0721 -179.7539 -147.114 89.4952 -25.2564 97.3273 -26.0634 -140.8151 -23.2311 -146.6218 98.6265 -123.5113 56.1877 -0.8981 178.8009 113.4178 -66.8832 124.3955 -54.4464 0.7044 -178.1375 -114.9221 66.2359 -54.8598 125.9191 67.4271 -111.7939 -176.24 4.5389 -179.5129 -0.2058 -0.2836 179.0235 179.3816 -0.2065 0.1418 -179.4463 0.1929 179.8336 -179.1103 0.5303 0.0929 -179.8986 179.6812 -0.3103 0.0446 179.8715 -179.5947 0.2322 -0.1865 179.9865 179.805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,8,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.2,13.1/rA:24OO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s5;s6;s3s4s5;s1s2s5;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263174 0.000000 1.396111 3.427499 0.000000 3.575667 4.869749 2.413414 0.000000 2.386069 2.506881 2.375730 2.568772 0.000000 3.509295 3.175736 3.504488 3.141892 1.533480 0.000000 4.633100 3.617293 4.813222 4.336978 2.515762 1.506314 0.000000 2.229605 3.531373 1.329057 1.397801 1.526248 2.564908 3.834609 0.000000 1.425863 1.194239 2.316192 3.699364 1.532342 2.543886 3.382256 2.342676 0.000000 4.834175 3.187298 5.373349 5.407003 3.131160 2.523471 1.403088 4.630197 3.430389 0.000000 5.849689 4.990772 5.808773 4.778291 3.558519 2.519404 1.402267 4.654353 4.674528 2.426292 0.000000 6.158508 4.360178 6.710587 6.600142 4.420764 3.805892 2.424623 5.918224 4.737074 1.396444 2.797155 0.000000 6.983765 5.808357 7.065091 6.099142 4.734130 3.804626 2.425265 5.939070 5.702251 2.797274 1.398257 2.420082 0.000000 7.118105 5.551967 7.456398 6.898513 5.087098 4.308935 2.802664 6.479459 5.730980 2.423873 2.424061 1.399211 1.397844 0.000000 3.110142 2.908161 3.095820 2.977335 1.119816 2.188314 2.563877 2.191733 2.176432 3.060415 3.399958 4.134101 4.392748 4.699349 0.000000 3.444143 3.044462 3.653013 3.757579 2.188890 1.113089 2.152937 3.043426 2.595669 2.809303 3.254305 4.127920 4.443006 4.795069 3.068519 0.000000 4.096794 4.201274 3.721542 2.678734 2.175908 1.112265 2.166805 2.621232 3.409239 3.441965 2.612095 4.588046 4.006330 4.815063 2.774655 1.756506 0.000000 4.208229 2.280131 4.992545 5.514358 3.023983 2.733905 2.169132 4.506536 2.814469 1.094114 3.419324 2.161058 3.891381 3.414236 3.121644 2.746033 3.806285 0.000000 6.092115 5.613250 5.804287 4.368067 3.779333 2.729881 2.166011 4.558760 5.092579 3.415297 1.087717 3.884839 2.154639 3.406488 3.701470 3.514748 2.356996 4.322624 0.000000 4.261715 5.233823 3.230180 1.012082 2.774665 3.242086 4.148207 2.049202 4.128595 5.285106 4.340909 6.339051 5.580461 6.467678 2.837335 4.080791 2.715363 5.564111 3.852559 0.000000 3.952084 5.574673 2.606218 1.016816 3.451272 4.115124 5.350155 2.052531 4.381381 6.395911 5.776719 7.602062 7.092453 7.908275 3.847239 4.629766 3.626205 6.444010 5.310234 1.688974 0.000000 6.602408 4.575757 7.324669 7.474163 5.142965 4.677806 3.410875 6.667471 5.185817 2.155872 3.886744 1.089589 3.408118 2.161049 4.845174 4.876054 5.551546 2.482619 4.974426 7.261266 8.457476 0.000000 7.930697 6.866527 7.895644 6.673367 5.617318 4.675409 3.411043 6.700162 6.695251 3.886131 2.157477 3.407398 1.088859 2.158810 5.234599 5.345678 4.681208 4.980238 2.477527 6.052067 7.628574 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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 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 -18.83359 -18.78324 -14.04875 -14.04587 -10.03996 -9.99669 -9.95889 -9.92847 -9.91995 -9.90983 -9.90929 -9.90728 -9.90659 -9.90091 -1.06745 -1.00286 -0.88557 -0.79730 -0.78101 -0.75643 -0.69746 -0.68395 -0.62939 -0.58047 -0.55842 -0.55106 -0.53490 -0.49938 -0.47958 -0.46774 -0.44840 -0.43565 -0.41861 -0.40883 -0.39723 -0.38049 -0.37944 -0.36966 -0.36048 -0.34988 -0.33953 -0.32827 -0.30799 -0.30109 -0.29782 -0.27955 -0.23454 -0.23087 -0.22673 -0.20702 -0.07359 -0.04319 -0.04049 -0.02537 0.01869 0.05795 0.06351 0.08011 0.08736 0.10199 0.10692 0.12483 0.12886 0.13600 0.14118 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3.923744 2.178491 3.438774 1.095888 2.179716 5.523654 5.334416 4.690313 5.020260 2.501793 5.965580 7.669270 4.346373 0.000000 8.351220 6.685363 8.705811 7.933998 6.290582 5.468888 3.943097 7.630379 6.967556 3.447110 3.442714 2.182889 2.180566 1.095704 5.824770 5.942704 5.915933 4.351989 4.345692 7.307049 8.932741 2.514250 2.513896 0.000000 1.4169458 0.3991501 0.3229508 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5041 LenP2D= 17452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.890220976862 -645.834843983270 0.055376993593 -646.035393939599 -0.200549956330 -646.048880040643 -0.013486101043 -646.127310837474 -0.078430796831 -646.133167065502 -0.005856228028 -646.135442397913 -0.002275332411 -646.135719558384 -0.000277160471 -646.135737965821 -0.000018407437 -646.135726961507 0.000011004314 -646.135726655120 0.000000306387 -646.135727203859 -0.000000548739 -646.135727254691 -0.000000050832 -646.135727298080 -0.000000043389 -646.135727301072 -0.000000002992 -646.135727301127 -0.000000000055 -646.135727301137 -0.000000000010 -646.135727301154 -0.000000000017 -646.135727301 18 6.437565574659e+02 -3.184986408423e+03 1.056343078840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.43089206e-01 -2.10946543e+00 8.50652169e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005229776 0.030708480 -0.005521256 0.040749096 0.060019350 -0.007871580 -0.029003060 -0.052005590 0.005649977 -0.005377461 0.015411527 0.005038383 -0.013780066 -0.003325567 0.009799945 0.004092096 -0.009317656 -0.015892379 -0.005614385 -0.004648021 -0.006136068 0.008664759 0.004545905 -0.001396321 -0.026194261 -0.042316410 0.011369694 -0.003961954 0.010160697 -0.001713876 -0.000458621 -0.003882013 -0.000037466 0.003805110 0.009290035 0.001487255 0.007002383 -0.008650844 0.002849163 0.010067871 0.001605106 0.003121448 -0.002563136 0.000285488 -0.007990289 -0.001981693 0.000283410 0.004343018 0.000806234 0.003596543 0.004268484 -0.000205718 0.000143599 -0.000199795 -0.002942484 -0.005505736 -0.001251742 0.009468901 -0.004997412 0.002705608 -0.007415427 -0.002162849 -0.005380686 0.001559951 0.003903755 0.000309875 0.003133054 -0.003709293 0.001000492 0.004919031 0.000567496 0.001448118 0.060019350 0.014227302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.151118986753 -646.151142215428 -0.000023228675 -646.151140423031 0.000001792397 -646.151142522893 -0.000002099862 -646.151142590805 -0.000000067913 -646.151142602014 -0.000000011208 -646.151142604212 -0.000000002198 -646.151142604229 -0.000000000018 -646.151142604249 -0.000000000020 -646.151142604272 -0.000000000023 -646.151142604 10 6.430766041309e+02 -3.159760230423e+03 1.044188449552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -18.831489 -18.776984 -14.051228 -14.050786 -10.039335 -10.004615 -9.961287 -9.936300 -9.927768 -9.916469 -9.915571 -9.913534 -9.912586 -9.907112 -1.029185 -0.964979 -0.890397 -0.791381 -0.783995 -0.752784 -0.695098 -0.681254 -0.626869 -0.574305 -0.555915 -0.552978 -0.535341 -0.506406 -0.475045 -0.463857 -0.451827 -0.428871 -0.416352 -0.410615 -0.390260 -0.379235 -0.375384 -0.371068 -0.353323 -0.349986 -0.332497 -0.325038 -0.310006 -0.303142 -0.291743 -0.278821 -0.234784 -0.234221 -0.228758 -0.210410 -0.073873 -0.047868 -0.046425 -0.030252 -0.025886 0.034922 0.064146 0.074501 0.082656 0.094733 0.096912 0.118877 0.124487 0.132273 0.140835 0.146474 0.155108 0.164430 0.178343 0.183006 0.192828 0.212415 0.221800 0.234773 0.241526 0.261645 0.269289 0.276426 0.282527 0.293005 0.296519 0.307972 0.321327 0.334025 0.334944 0.340169 0.353847 0.361653 0.373456 0.374595 0.380577 0.395712 0.402834 0.405168 0.411481 0.421306 0.425463 0.438054 0.440167 0.454567 0.476057 0.479189 0.485796 0.506949 0.518276 0.524405 0.543104 0.588708 0.595078 0.601221 0.617588 0.632008 0.646530 0.667293 0.703939 0.714594 0.721862 0.731926 0.776968 0.805440 0.821535 0.834721 0.876065 0.883134 0.899115 0.913061 0.918832 0.945740 0.971057 0.991422 1.020649 1.030356 1.057513 1.076336 1.101904 1.153058 1.195483 1.276828 1.294399 1.313057 1.346382 1.381950 1.434760 1.473730 1.623219 1.731525 22.289009 22.392547 22.471275 22.532937 22.549001 22.612397 22.632070 22.660475 22.674371 22.771050 31.411628 31.493028 41.464201 41.536458 29.116036 29.116815 22.046691 22.048211 15.955867 15.954542 15.955466 15.956705 15.955897 15.955029 15.956010 15.956163 15.955861 15.954326 2.389018 2.660544 2.037305 1.602623 2.150355 1.591312 1.639937 1.606949 1.606448 1.689559 1.638951 1.520618 1.439429 1.494735 1.074278 1.514810 1.489634 1.397220 1.432425 1.363703 1.927986 1.312880 1.452867 1.575111 1.544210 1.430740 2.166350 1.052825 1.491296 1.464565 2.070164 2.026851 2.262283 1.130133 1.310044 2.096524 2.045751 1.407623 1.450239 2.265830 2.735059 1.568328 1.579084 1.104379 1.417879 1.538186 1.323043 1.728804 1.173060 1.201661 1.198103 1.416439 1.576148 1.499956 1.868586 1.965285 1.661124 1.181952 1.147185 1.208061 1.519716 1.442867 1.287242 1.459593 1.514855 1.367322 1.522167 1.483651 1.860446 1.963837 1.568420 1.823320 1.655548 1.722293 1.965773 1.688851 1.737663 1.748769 1.780136 1.874193 1.896978 2.202479 1.985545 2.418159 2.513120 1.978311 2.315588 2.045914 2.312967 2.617829 1.969323 2.291193 2.166538 2.178779 2.136694 1.835666 3.397893 1.901025 1.999498 1.887079 2.432685 2.701507 2.816736 2.523317 2.694940 2.560872 2.637624 2.616591 2.781151 3.000705 2.927232 2.730536 3.036195 2.925557 2.909508 2.978204 2.977661 2.991630 2.955201 2.753857 2.632270 2.634113 2.600988 2.999337 3.093729 3.268451 2.791706 2.887054 4.022752 2.941318 5.033114 5.209025 57.411276 57.408873 57.404877 57.410855 57.406333 57.402368 57.388474 57.384097 57.394811 57.381445 80.069489 80.067550 105.847703 105.840760 6.430766041309D+02 PT1478.600S 2018-01-29T12:56:50.000+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 O O N N C C C C C C C C C C H H H H H H H H H H -0.181775 -0.161259 -0.021833 -0.583084 -0.355645 -0.594932 0.495401 0.118429 0.181672 -0.372098 -0.467890 -0.245414 -0.220777 -0.243913 0.293642 0.251079 0.248676 0.287780 0.236497 0.311314 0.324688 0.234697 0.230241 0.234503 0.00000 -10.00462 -9.96129 -9.93630 -9.92777 -9.91647 -9.91557 -9.91353 -9.91259 -9.90711 -1.02918 -0.96498 -0.89040 -0.79138 -0.78399 -0.75278 -0.69510 -0.68125 -0.62687 -0.57431 -0.55591 -0.55298 -0.53534 -0.50641 -0.47504 -0.46386 -0.45183 -0.42887 -0.41635 -0.41062 -0.39026 -0.37924 -0.37538 -0.37107 -0.35332 -0.34999 -0.33250 -0.32504 -0.31001 -0.30314 -0.29174 -0.27882 -0.23478 -0.23422 -0.22876 -0.21041 -0.07387 -0.04787 -0.04643 -0.03025 -0.02589 0.03492 0.06415 0.07450 0.08266 0.09473 0.09691 0.11888 0.12449 0.13227 0.14083 0.14647 0.15511 0.16443 0.17834 0.18301 0.19283 0.21241 0.22180 0.23477 0.24153 0.26164 0.26929 0.27643 0.28253 0.29300 0.29652 0.30797 0.32133 0.33403 0.33494 0.34017 0.35385 0.36165 0.37346 0.37460 0.38058 0.39571 0.40283 0.40517 0.41148 0.42131 0.42546 0.43805 0.44017 0.45457 0.47606 0.47919 0.48580 0.50695 0.51828 0.52441 0.54310 0.58871 0.59508 0.60122 0.61759 0.63201 0.64653 0.66729 0.70394 0.71459 0.72186 0.73193 0.77697 0.80544 0.82153 0.83472 0.87607 0.88313 0.89912 0.91306 0.91883 0.94574 0.97106 0.99142 1.02065 1.03036 1.05751 1.07634 1.10190 1.15306 1.19548 1.27683 1.29440 1.31306 1.34638 1.38195 1.43476 1.47373 1.62322 1.73152 22.28901 22.39255 22.47128 22.53294 22.54900 22.61240 22.63207 22.66047 22.67437 22.77105 31.41163 31.49303 41.46420 41.53646 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 1.13271 0.85887 0.98497 0.90959 1.05324 1.01726 1.24772 0.23358 0.30637 0.45558 1.13255 0.85912 0.98013 0.85183 1.22151 1.11131 1.03862 0.39196 0.26022 0.36410 1.16033 0.82967 0.93843 0.82570 1.05963 0.70373 0.96047 0.23024 0.04733 0.28927 1.15902 0.83142 0.81565 0.73272 1.00336 0.97040 1.18753 0.22032 0.20161 0.50230 1.17425 0.81406 0.72861 0.61048 0.88428 0.85526 0.92218 0.04835 0.07528 0.22142 1.17426 0.81412 0.72175 0.71258 0.85348 0.92300 0.89455 0.05522 0.24330 0.17968 1.17441 0.81402 0.75542 0.39028 0.87987 0.92113 0.77746 -0.10848 -0.26757 0.18458 1.17441 0.81406 0.77884 0.26389 0.89817 0.84979 0.79866 0.10848 -0.01921 0.16368 1.17465 0.81391 0.80833 0.24988 0.79722 0.89563 0.74369 0.06947 0.08618 0.15433 1.17438 0.81402 0.75180 0.57414 0.91874 0.93232 0.76465 0.08941 0.14220 0.21648 1.17440 0.81405 0.75160 0.55442 0.90678 0.92285 0.77977 0.11170 0.19402 0.24798 1.17442 0.81413 0.75593 0.52987 0.90424 0.93528 0.76202 0.01039 0.11702 0.22887 1.17442 0.81415 0.75624 0.51772 0.90718 0.92835 0.76712 0.06416 0.06462 0.22207 1.17442 0.81417 0.75572 0.53396 0.92370 0.90849 0.76946 0.14863 -0.02320 0.23558 0.50191 0.20316 0.50823 0.23144 0.51383 0.26237 0.50927 0.20092 0.51697 0.25850 0.49036 0.17668 0.48572 0.17410 0.51553 0.25335 0.51601 0.25648 0.51562 0.25301 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.199891 -0.211341 -0.044811 -0.624340 -0.334171 -0.571939 0.478883 0.169231 0.206697 -0.378140 -0.457575 -0.232174 -0.216025 -0.240942 0.294934 0.260323 0.223798 0.289812 0.224531 0.332966 0.340175 0.231123 0.227507 0.231369 0.00000 1.10626380e+00 -2.43322308e+00 8.24596185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8118 -6.1846 2.0959 7.1098 -90.4105 -76.6747 -82.9386 13.5799 -2.6700 0.8583 -7.0692 6.6665 0.4027 13.5799 -2.6700 0.8583 105.9381 -42.5322 21.8166 2.8099 -35.6827 36.3244 -6.7372 3.8855 24.8399 4.1559 -3329.4380 -836.6184 -190.3742 188.0913 -49.9292 161.0912 41.2671 -66.3678 44.4799 -587.6532 -608.4123 -185.8020 8.2707 -51.1605 24.5332 0 -646.1511426 4.982E-9 8.244E-5 -5.2558096,4.9564064,0.2994032,10.0963356,-1.9851165,0.6381279 C01 [X(C10H10N2O2)] 1.1062638 -2.4332231 0.8245962 @ -0.000152064 0.000058406 0.000013019 -0.000162151 -0.000057216 -0.000004420 -0.000000848 0.000003563 0.000019532 0.000003189 -0.000027146 0.000222195 -0.000237595 0.000220999 -0.000036320 0.000138830 -0.000055912 -0.000041936 -0.000052026 0.000127206 -0.000011066 0.000060282 -0.000074773 -0.000146905 0.000418827 -0.000058975 0.000074101 0.000005555 -0.000033474 -0.000015356 0.000025485 -0.000040891 0.000009009 0.000021737 -0.000037268 0.000002794 -0.000015984 -0.000013292 -0.000010527 -0.000001962 0.000025645 -0.000010864 0.000031954 -0.000017534 0.000010526 -0.000033841 -0.000013139 0.000003631 -0.000006448 -0.000007514 0.000007608 0.000008365 -0.000006513 0.000011471 0.000006599 0.000014349 0.000002463 -0.000038921 -0.000015479 -0.000007913 -0.000000291 0.000005397 -0.000070147 -0.000002827 -0.000005431 -0.000009331 -0.000006033 0.000008107 -0.000001994 -0.000009830 0.000000885 -0.000009571 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,8,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.2,13.1/rA:24OO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s5;s6;s3s4s5;s1s2s5;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000246741 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,8,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.2,13.1/rA:24OO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s5;s6;s3s4s5;s1s2s5;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9714.inp" -scrdir="/scratch/" chk=000246741-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 000246741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000392 0.000085 0.064019 0.020992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.371313e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.3440115868 160 376 160 50 50 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 24 24 24 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 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,8,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.2,13.1/rA:24OO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s5;s6;s3s4s5;s1s2s5;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329147 0.000000 1.515874 3.589044 0.000000 3.601083 4.890298 2.366463 0.000000 2.395232 2.524281 2.415502 2.536615 0.000000 3.587435 3.188528 3.601570 3.173423 1.568902 0.000000 4.757243 3.699668 4.941435 4.335342 2.598550 1.525929 0.000000 2.270048 3.582555 1.336653 1.374917 1.514016 2.601524 3.881659 0.000000 1.418178 1.242520 2.404912 3.690436 1.540344 2.600677 3.510713 2.355091 0.000000 4.963475 3.296178 5.508372 5.347060 3.156920 2.568134 1.420604 4.640761 3.562144 0.000000 6.016750 5.115888 5.970437 4.850972 3.727529 2.549005 1.417910 4.769586 4.852466 2.443608 0.000000 6.322820 4.521867 6.870090 6.545368 4.491721 3.863539 2.457576 5.953331 4.912241 1.412491 2.817670 0.000000 7.183001 5.982862 7.249872 6.151627 4.914431 3.855900 2.462877 6.058890 5.918911 2.827872 1.414211 2.443316 0.000000 7.316818 5.741471 7.641772 6.896042 5.228061 4.373194 2.847394 6.565824 5.946911 2.454403 2.448472 1.414868 1.413045 0.000000 3.088228 2.901692 3.106305 2.904134 1.107193 2.189420 2.615487 2.161055 2.161531 2.964961 3.626625 4.116330 4.621235 4.825084 0.000000 3.513133 3.005260 3.766149 3.823928 2.185665 1.106538 2.174206 3.082972 2.615625 2.931496 3.222909 4.243845 4.453970 4.868001 3.032459 0.000000 4.147095 4.201197 3.761930 2.716876 2.184833 1.105675 2.158469 2.630997 3.435235 3.462995 2.604359 4.615606 4.016884 4.842051 2.771452 1.768845 0.000000 4.304947 2.348156 5.108832 5.421617 2.969193 2.775292 2.181202 4.474982 2.891518 1.096606 3.438013 2.179861 3.924401 3.447248 2.879475 2.918887 3.834901 0.000000 6.254267 5.723674 5.961329 4.514936 3.975648 2.746522 2.180522 4.709539 5.261680 3.440098 1.097862 3.915504 2.176360 3.440071 4.004714 3.426451 2.335267 4.347339 0.000000 4.350478 5.258881 3.281755 1.015631 2.748097 3.065678 3.957247 2.087405 4.150592 5.073605 4.214963 6.139003 5.456177 6.307352 2.877436 3.906218 2.452535 5.345211 3.790706 0.000000 4.037049 5.655754 2.590792 1.018525 3.455064 4.123631 5.338291 2.076970 4.421396 6.356309 5.809202 7.563617 7.114604 7.900317 3.842252 4.664379 3.598250 6.391107 5.384637 1.753665 0.000000 6.758713 4.739318 7.478789 7.390473 5.184517 4.739738 3.446929 6.680963 5.348045 2.173381 3.913477 1.095826 3.437404 2.179689 4.763909 5.021849 5.586974 2.503399 5.011307 7.050875 8.402180 0.000000 8.142790 7.052636 8.088425 6.758633 5.824215 4.726712 3.452378 6.844580 6.925819 3.923744 2.178491 3.438774 1.095887 2.179716 5.523654 5.334417 4.690313 5.020259 2.501793 5.965579 7.669270 4.346372 0.000000 8.351220 6.685363 8.705811 7.933997 6.290581 5.468887 3.943097 7.630379 6.967555 3.447109 3.442714 2.182889 2.180566 1.095704 5.824770 5.942704 5.915933 4.351988 4.345691 7.307049 8.932741 2.514249 2.513896 0.000000 C10H10N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,10,11,6,7,5,8,9,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.2,13.1/rA:24OO1N2NCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s5;s6;s3s4s5;s1s2s5;s7;s7;s10;s11;s12s13;s5;s6;s6;s10;s11;s4;s4;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4169458 0.3991501 0.3229507 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5041 LenP2D= 17452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.912060130960 -645.798669769976 0.113390360984 -646.030992552143 -0.232322782167 -646.067199189906 -0.036206637763 -646.139799759085 -0.072600569179 -646.149257688730 -0.009457929645 -646.150791624404 -0.001533935674 -646.151111549097 -0.000319924693 -646.151164275637 -0.000052726540 -646.151166117195 -0.000001841557 -646.151148194595 0.000017922599 -646.151148225297 -0.000000030702 -646.151148337236 -0.000000111939 -646.151148389809 -0.000000052573 -646.151148392663 -0.000000002854 -646.151148393019 -0.000000000356 -646.151148393062 -0.000000000042 -646.151148393064 -0.000000000002 -646.151148393 18 6.430765522147e+02 -3.159760011603e+03 1.044188299409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 2.87D+02 8.01D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.63D+02 3.96D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 7.49D-01 1.04D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 5.02D-04 2.32D-03. 57 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 1.27D-07 3.47D-05. 8 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 9.97D-12 2.79D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.15D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.963 -2.315 136.204 -10.410 4.583 65.659 283.389 3.251 294.935 -29.162 11.060 107.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1025.300S 2018-01-29T13:01:20.000+01:00 -18.83148 -18.77698 -14.05123 -14.05078 -10.03933 -10.00461 -9.96128 -9.93630 -9.92778 -9.91647 -9.91558 -9.91355 -9.91259 -9.90712 -1.02918 -0.96498 -0.89040 -0.79138 -0.78399 -0.75278 -0.69510 -0.68126 -0.62687 -0.57431 -0.55591 -0.55298 -0.53534 -0.50641 -0.47505 -0.46386 -0.45183 -0.42887 -0.41636 -0.41062 -0.39026 -0.37924 -0.37539 -0.37107 -0.35332 -0.34999 -0.33250 -0.32505 -0.31001 -0.30315 -0.29174 -0.27882 -0.23478 -0.23422 -0.22876 -0.21041 -0.07387 -0.04787 -0.04643 -0.03025 -0.02588 0.03492 0.06416 0.07449 0.08266 0.09474 0.09690 0.11888 0.12448 0.13226 0.14083 0.14649 0.15511 0.16443 0.17835 0.18300 0.19284 0.21243 0.22180 0.23475 0.24152 0.26162 0.26927 0.27634 0.28254 0.29303 0.29646 0.30800 0.32135 0.33404 0.33494 0.34017 0.35385 0.36170 0.37346 0.37458 0.38060 0.39573 0.40280 0.40514 0.41144 0.42132 0.42548 0.43803 0.44018 0.45452 0.47608 0.47923 0.48577 0.50695 0.51826 0.52440 0.54315 0.58867 0.59509 0.60121 0.61759 0.63205 0.64656 0.66737 0.70392 0.71461 0.72187 0.73193 0.77696 0.80546 0.82154 0.83472 0.87606 0.88312 0.89909 0.91307 0.91884 0.94575 0.97106 0.99142 1.02067 1.03039 1.05754 1.07634 1.10185 1.15305 1.19549 1.27681 1.29440 1.31308 1.34638 1.38192 1.43481 1.47374 1.62321 1.73150 22.28900 22.39255 22.47128 22.53293 22.54899 22.61240 22.63207 22.66047 22.67436 22.77104 31.41163 31.49303 41.46421 41.53646 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.199903 -0.211350 -0.044854 -0.624298 -0.334041 -0.571912 0.478789 0.169216 0.206686 -0.378069 -0.457494 -0.232247 -0.216046 -0.240872 0.294877 0.260279 0.223794 0.289800 0.224521 0.332974 0.340181 0.231147 0.227508 0.231315 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 -0.199903 -0.211350 -0.044854 0.048856 -0.039164 -0.087840 0.478789 0.169216 0.206686 -0.088269 -0.232973 -0.001100 0.011462 -0.009557 0.00000 1.26984719e+00 2.44970975e+00 -4.59096027e-01 1.57962541e+02 -2.31456208e+00 1.36204033e+02 -1.04095353e+01 4.58289834e+00 6.56586129e+01 -7.4718 -5.5323 -0.0009 -0.0007 -0.0004 1.4259 33.3600 41.8073 66.9285 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 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