Gaussian 09 GINC-KIMIK2031 CBGUSER 000255356 EM64L-G09RevD.01 13-Feb-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 258.16479999999984 0 1 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,8,6,10,12,7,20,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:29OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s9s10;s5s7;s6;s8;s9;s12;s13s16;s14;s15s18;s1s2s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11669.inp" -scrdir="/scratch/" chk=000255356.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 000255356 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 R31 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 29 20 5 5 12 7 8 13 10 12 9 14 11 15 11 20 21 16 17 22 18 23 19 24 17 25 26 19 27 28 1.3768 0.9982 1.2088 1.2179 1.2207 1.4855 1.4243 1.4594 1.4188 1.4525 1.427 1.413 1.4214 1.4406 1.4211 1.3656 1.4881 1.0975 1.3932 1.3821 1.0952 1.3812 1.0916 1.3801 1.0907 1.4045 1.0983 1.0906 1.415 1.0907 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 3 3 4 7 7 8 6 6 10 6 6 9 8 8 11 7 7 11 9 9 10 5 5 7 6 6 17 8 8 18 9 9 19 12 12 17 13 13 16 14 14 19 15 15 18 1 1 2 1 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 4 12 12 8 13 13 10 12 12 9 14 14 11 15 15 11 20 20 10 21 21 7 16 16 17 22 22 18 23 23 19 24 24 17 25 25 16 26 26 19 27 27 18 28 28 2 10 10 111.8527 124.747 117.2409 117.9157 120.3905 119.7323 119.8715 117.5894 117.1226 125.2865 119.3582 122.1882 118.4431 119.0759 120.1539 120.7448 121.2218 121.8134 116.7495 121.5136 118.1155 120.355 123.3762 114.9772 121.5417 121.4087 118.9386 119.6526 120.7528 119.3485 119.8981 120.2395 119.1481 120.6123 120.1539 119.9538 119.8872 119.4417 120.9149 119.6324 120.4977 120.364 119.1382 119.9026 120.723 119.3743 120.1048 110.5282 129.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 29 29 3 3 4 4 8 8 13 13 7 7 13 13 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 9 9 8 8 15 15 8 8 11 11 7 7 20 20 7 7 11 11 5 5 7 7 6 6 22 22 8 8 23 23 9 9 24 24 12 12 25 25 14 14 27 27 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 2 10 7 16 7 16 10 12 10 12 9 14 9 14 17 22 17 22 11 20 11 20 5 16 5 16 11 15 11 15 18 23 18 23 10 21 10 21 19 24 19 24 9 21 9 21 1 2 1 2 17 25 17 25 16 26 16 26 19 27 19 27 18 28 18 28 13 26 13 26 15 28 15 28 -8.0667 177.7287 -158.9803 24.6981 24.4195 -151.902 -9.1189 171.3117 171.7498 -7.8196 2.072 -176.7293 -178.798 2.4007 2.1156 -177.7931 -177.0202 3.071 10.3746 -164.1198 -170.0948 15.4107 -167.3082 8.779 13.1593 -170.7535 4.1603 -177.66 -176.9934 1.1863 177.9018 -1.8202 -0.91 179.368 -3.0775 175.4771 178.7539 -2.6915 -0.6454 179.3141 177.5036 -2.5369 -4.3506 177.1269 170.4111 -8.1115 -143.4137 43.0459 41.8581 -131.6823 172.5446 -6.6391 -3.8513 176.9651 3.0727 -178.1428 -177.0192 1.7653 0.08 -179.8007 179.8004 -0.0803 -0.2024 179.8832 179.8387 -0.0758 -2.2301 178.9696 176.9541 -1.8462 0.4876 -179.5968 -179.6302 0.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8623 LenP2D= 28851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.57D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00579 0.00783 0.01430 0.01585 0.01648 0.01678 0.01711 0.01756 0.01823 0.01909 0.01974 0.01977 0.01984 0.02002 0.02053 0.02074 0.02110 0.02111 0.02136 0.02158 0.02161 0.02218 0.02223 0.05212 0.06873 0.08484 0.15577 0.15899 0.15980 0.15996 0.16000 0.16000 0.16001 0.16007 0.16182 0.21944 0.22001 0.22414 0.22648 0.23270 0.24166 0.24229 0.24665 0.24863 0.24948 0.25098 0.25753 0.26157 0.26614 0.32591 0.32889 0.33856 0.34071 0.34238 0.34332 0.34696 0.34736 0.34749 0.34754 0.34869 0.37547 0.38110 0.38733 0.39499 0.39834 0.40859 0.41960 0.42688 0.43352 0.44776 0.46557 0.47271 0.47787 0.47818 0.48330 0.48992 0.51447 0.62392 0.72494 0.95628 0.99942 RFO step: Lambda=-2.02901649D-07. 1 2 0.00112908 0.00000068 0.00000057 0.00000034 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 R31 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 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.64407 1.88039 2.36922 2.43190 2.44392 2.80962 2.73504 2.77442 2.69971 2.75593 2.71592 2.72022 2.69898 2.71556 2.70061 2.62316 2.82219 2.06815 2.64789 2.64427 2.06495 2.65036 2.06635 2.64315 2.07090 2.67365 2.06552 2.06729 2.69176 2.06980 2.06891 1.89283 2.16312 2.06302 2.05404 2.09511 2.07856 2.10948 2.07021 2.03825 2.17471 2.07524 2.15145 2.05623 2.08148 2.09942 2.10087 2.09403 2.12703 2.04911 2.13613 2.07445 2.07146 2.13618 1.99944 2.14083 2.12634 2.08846 2.06838 2.11498 2.10328 2.06489 2.10535 2.07358 2.10425 2.08283 2.07634 2.12326 2.08849 2.10195 2.09160 2.10561 2.08834 2.08924 2.08469 2.10324 2.09525 2.12611 1.96093 2.19216 -0.04954 -3.10045 -2.68511 0.57794 0.53637 -2.48376 -0.14152 3.00598 3.00856 -0.12712 0.01053 -3.10595 -3.13970 0.02700 0.01688 -3.12358 -3.11615 0.02657 0.17350 -2.79089 -2.97450 0.34430 -2.85298 0.15734 0.29491 -2.97796 0.09176 -3.10663 -3.07358 0.01123 3.10346 -0.02833 -0.01328 3.13812 -0.06205 3.02748 3.13638 -0.05727 -0.00082 -3.13807 3.08335 -0.05390 -0.07288 3.12069 2.89928 -0.19034 -2.70329 0.53309 0.61116 -2.43565 2.94837 -0.15220 -0.07140 3.11122 0.07365 -3.11917 -3.06907 0.02130 0.00491 -3.13445 3.13691 -0.00246 -0.00786 3.13881 3.12932 -0.00721 -0.04720 -3.13788 3.05222 -0.03846 0.00591 -3.14073 -3.13792 -0.00137 0.00013 0.00005 0.00003 -0.00002 0.00005 0.00012 -0.00007 0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00002 -0.00004 -0.00002 -0.00010 -0.00004 0.00003 -0.00008 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00006 0.00002 0.00000 -0.00007 0.00000 -0.00001 -0.00003 -0.00008 -0.00002 0.00009 -0.00003 -0.00003 0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00002 0.00001 -0.00004 -0.00001 -0.00009 -0.00004 -0.00004 -0.00001 0.00007 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00005 -0.00006 0.00008 0.00000 0.00003 -0.00003 0.00004 0.00001 -0.00006 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00004 0.00023 -0.00018 -0.00012 -0.00001 -0.00017 -0.00006 -0.00002 -0.00009 0.00004 -0.00004 -0.00022 -0.00020 -0.00027 -0.00026 -0.00001 -0.00007 0.00005 -0.00002 0.00018 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0.00019 0.00015 -0.00019 -0.00017 -0.00030 -0.00028 -0.00025 0.00025 -0.00060 -0.00010 0.00032 0.00031 0.00037 0.00035 2.64442 1.88046 2.36927 2.43182 2.44397 2.80983 2.73482 2.77451 2.69979 2.75604 2.71585 2.72023 2.69894 2.71546 2.70057 2.62300 2.82195 2.06823 2.64774 2.64427 2.06490 2.65032 2.06630 2.64310 2.07088 2.67351 2.06559 2.06729 2.69162 2.06980 2.06890 1.89264 2.16287 2.06295 2.05435 2.09498 2.07846 2.10971 2.07031 2.03830 2.17456 2.07521 2.15156 2.05615 2.08153 2.09945 2.10078 2.09397 2.12675 2.04943 2.13607 2.07456 2.07139 2.13624 1.99929 2.14089 2.12635 2.08853 2.06830 2.11501 2.10333 2.06480 2.10535 2.07357 2.10425 2.08277 2.07643 2.12322 2.08849 2.10205 2.09149 2.10564 2.08837 2.08918 2.08467 2.10329 2.09521 2.12592 1.96097 2.19235 -0.04917 -3.10036 -2.68539 0.57795 0.53619 -2.48366 -0.14160 3.00582 3.00864 -0.12713 0.00986 -3.10657 -3.14053 0.02622 0.01654 -3.12404 -3.11633 0.02628 0.17416 -2.79015 -2.97375 0.34513 -2.85243 0.15756 0.29537 -2.97782 0.09262 -3.10602 -3.07275 0.01179 3.10298 -0.02901 -0.01371 3.13749 -0.06236 3.02676 3.13633 -0.05774 -0.00108 -3.13822 3.08282 -0.05431 -0.07333 3.12064 2.89868 -0.19053 -2.70523 0.53087 0.60933 -2.43775 2.94799 -0.15223 -0.07149 3.11147 0.07411 -3.11921 -3.06848 0.02138 0.00490 -3.13451 3.13710 -0.00231 -0.00804 3.13864 3.12902 -0.00749 -0.04745 -3.13763 3.05162 -0.03856 0.00623 -3.14042 -3.13755 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000027 0.006398 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.597270e-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 R31 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 29 20 5 5 12 7 8 13 10 12 9 14 11 15 11 20 21 16 17 22 18 23 19 24 17 25 26 19 27 28 1.3992 0.9951 1.2537 1.2869 1.2933 1.4868 1.4473 1.4682 1.4286 1.4584 1.4372 1.4395 1.4282 1.437 1.4291 1.3881 1.4934 1.0944 1.4012 1.3993 1.0927 1.4025 1.0935 1.3987 1.0959 1.4148 1.093 1.094 1.4244 1.0953 1.0948 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 20 3 3 4 7 7 8 6 6 10 6 6 9 8 8 11 7 7 11 9 9 10 5 5 7 6 6 17 8 8 18 9 9 19 12 12 17 13 13 16 14 14 19 15 15 18 1 1 2 1 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 4 12 12 8 13 13 10 12 12 9 14 14 11 15 15 11 20 20 10 21 21 7 16 16 17 22 22 18 23 23 19 24 24 17 25 25 16 26 26 19 27 27 18 28 28 2 10 10 108.4513 123.9377 118.2023 117.6879 120.0409 119.0928 120.8644 118.6143 116.7831 124.6016 118.9023 123.2692 117.8136 119.2602 120.288 120.3712 119.9789 121.8699 117.4052 122.3912 118.8572 118.6861 122.3939 114.5596 122.6605 121.8304 119.6601 118.5094 121.1795 120.5088 118.3094 120.6275 118.8072 120.5648 119.3371 118.9657 121.654 119.6619 120.4331 119.8401 120.6423 119.6531 119.7045 119.4439 120.5065 120.0489 121.8172 112.3533 125.6017 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 29 29 3 3 4 4 8 8 13 13 7 7 13 13 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 9 9 8 8 15 15 8 8 11 11 7 7 20 20 7 7 11 11 5 5 7 7 6 6 22 22 8 8 23 23 9 9 24 24 12 12 25 25 14 14 27 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 20 20 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 2 10 7 16 7 16 10 12 10 12 9 14 9 14 17 22 17 22 11 20 11 20 5 16 5 16 11 15 11 15 18 23 18 23 10 21 10 21 19 24 19 24 9 21 9 21 1 2 1 2 17 25 17 25 16 26 16 26 19 27 19 27 18 28 18 28 13 26 13 26 15 28 15 -2.8385 -177.6426 -153.8456 33.1137 30.7316 -142.3091 -8.1085 172.2298 172.3779 -7.2837 0.6035 -177.9577 -179.8917 1.5471 0.9669 -178.968 -178.5425 1.5226 9.9408 -159.9064 -170.4261 19.7267 -163.4636 9.0148 16.8972 -170.6243 5.2572 -177.9966 -176.103 0.6433 177.815 -1.6231 -0.7608 179.801 -3.5554 173.462 179.7011 -3.2815 -0.047 -179.7981 176.6628 -3.0883 -4.1756 178.8021 166.1166 -10.9057 -154.887 30.5437 35.0166 -139.5526 168.929 -8.7202 -4.0909 178.2599 4.2196 -178.7153 -175.8447 1.2204 0.2813 -179.591 179.7314 -0.1408 -0.4501 179.8403 179.2966 -0.413 -2.7044 -179.7871 174.8794 -2.2033 0.3385 -179.9506 -179.7894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,8,6,10,12,7,20,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:29OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s9s10;s5s7;s6;s8;s9;s12;s13s16;s14;s15s18;s1s2s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241942 0.000000 4.892598 3.535867 0.000000 3.023671 2.626266 2.160509 0.000000 3.887240 2.849441 1.217858 1.220670 0.000000 4.793751 4.429810 4.743129 4.235894 3.819275 0.000000 3.637470 3.131240 3.605431 2.884428 2.564281 1.424286 0.000000 5.010762 5.116131 6.066363 5.217362 5.041386 1.459394 2.502301 0.000000 4.162954 4.742353 6.410484 5.156171 5.277482 2.479631 2.873043 1.413043 0.000000 2.355231 2.437757 4.235716 2.893794 3.096329 2.460640 1.452540 2.842656 2.448776 0.000000 2.737247 3.477822 5.592051 4.118819 4.433350 2.830128 2.455804 2.459755 1.440571 1.365562 0.000000 4.220706 3.243600 2.312149 2.322621 1.485488 2.432752 1.427044 3.777958 4.292039 2.557565 3.782766 0.000000 6.065152 5.405796 4.912220 4.958789 4.257005 1.418806 2.458865 2.491062 3.772661 3.762739 4.247726 2.784017 0.000000 6.390957 6.506401 7.259848 6.554468 6.301440 2.521945 3.812348 1.421387 2.435212 4.263154 3.751612 4.947720 2.923787 0.000000 5.029336 5.910668 7.810164 6.440375 6.659370 3.785575 4.292865 2.456368 1.421127 3.740255 2.487568 5.708853 4.947158 2.804094 0.000000 5.612871 4.480097 2.684380 3.486954 2.428028 2.812585 2.461174 4.269488 5.129544 3.816292 4.916331 1.393162 2.406412 5.150112 6.515041 0.000000 6.410172 5.427161 4.087296 4.680010 3.736521 2.442716 2.846348 3.766654 4.921786 4.291466 5.105642 2.424704 1.382056 4.303914 6.195228 1.404471 0.000000 6.959272 7.367759 8.483915 7.572274 7.461025 3.782076 4.937289 2.436377 2.801290 5.085034 4.241100 6.181437 4.304816 1.381236 2.419581 6.496137 5.684523 0.000000 6.374169 7.114572 8.730431 7.525656 7.619580 4.284843 5.136421 2.826183 2.428980 4.877265 3.747236 6.507611 5.157720 2.427759 1.380144 7.090885 6.509588 1.415046 0.000000 1.376822 1.208772 3.927808 2.445550 2.930813 3.828040 2.569697 4.314868 3.777219 1.488125 2.430752 3.080230 4.998516 5.731072 4.911801 4.443425 5.248823 6.503653 6.160360 0.000000 2.429782 3.674617 6.257563 4.594326 5.108177 3.926994 3.454709 3.440718 2.183973 2.141004 1.097464 4.686700 5.343890 4.614394 2.696672 5.904865 6.180603 4.859000 4.070628 2.622767 0.000000 6.962333 6.396029 5.981609 6.027770 5.349432 2.171707 3.444863 2.693820 4.099138 4.626062 4.872643 3.878916 1.095223 2.549003 5.047946 3.400193 2.146468 3.871652 4.959714 5.945870 5.948096 0.000000 7.158034 7.040478 7.338968 6.921281 6.501375 2.748714 4.163880 2.175523 3.424510 4.911442 4.630531 5.065986 2.578232 1.091611 3.895678 4.966611 3.887612 2.145356 3.417298 6.370213 5.571988 1.840767 0.000000 4.835945 6.015048 8.265006 6.708870 7.089389 4.649972 4.909985 3.437263 2.172325 4.065482 2.704340 6.315317 5.904205 3.894706 1.090653 7.264710 7.090037 3.415162 2.151129 4.987448 2.452069 6.089148 4.986304 0.000000 6.253303 4.959662 2.350013 3.760077 2.602302 3.910693 3.452817 5.366850 6.202287 4.709608 5.896429 2.162224 3.401026 6.219663 7.595971 1.098321 2.171669 7.574436 8.186456 5.103004 6.837197 4.305682 5.970013 8.319293 0.000000 7.485040 6.409648 4.725880 5.605002 4.588162 3.434846 3.936098 4.645919 5.890631 5.379142 6.168677 3.408999 2.155946 4.945169 7.100937 2.162514 1.090560 6.308424 7.276102 6.306947 7.249994 2.484419 4.320377 8.042874 2.491159 0.000000 8.049031 8.422958 9.401453 8.581885 8.417527 4.668441 5.913446 3.427675 3.891888 6.153647 5.331598 7.089905 4.955308 2.149510 3.399581 7.264402 6.312554 1.090670 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4.823190 6.106644 8.308216 6.708871 7.087258 4.682669 4.927009 3.471833 2.180040 4.084555 2.698876 6.342495 5.961161 3.922589 1.095870 7.320228 7.153215 3.438761 2.171675 5.004267 2.453002 6.179578 5.015605 0.000000 6.353502 4.770754 2.411312 3.764255 2.584879 3.946269 3.466242 5.412050 6.240535 4.711404 5.916438 2.154416 3.432944 6.303018 7.647193 1.093029 2.195355 7.674203 8.273222 5.091940 6.839997 4.327222 6.102751 8.357632 0.000000 7.607434 6.274154 4.830891 5.616214 4.599870 3.461117 3.965098 4.687814 5.946097 5.415676 6.210754 3.422043 2.169221 5.024202 7.172619 2.176877 1.093963 6.411406 7.375090 6.326799 7.283872 2.475116 4.439242 8.110027 2.533102 0.000000 8.126918 8.455557 9.537324 8.600427 8.463026 4.710530 5.966846 3.453726 3.922294 6.213671 5.357791 7.157837 5.034299 2.164884 3.428389 7.365620 6.413664 1.095292 2.185140 7.628461 5.960387 4.427274 2.462985 4.343373 8.420727 6.900735 0.000000 7.179372 8.110609 9.891331 8.521577 8.695179 5.429718 6.252196 3.962709 3.452234 5.900992 4.654017 7.646729 6.310111 3.444373 2.170183 8.278624 7.685342 2.188470 1.094821 7.099543 4.796503 6.082292 4.328970 2.511741 9.366583 8.429204 2.515390 0.000000 0.995061 2.378718 5.107490 3.661790 4.355927 5.740153 4.491990 6.025362 5.159195 3.257600 3.723432 4.900763 6.955129 7.411548 5.978425 6.273286 7.183333 7.980354 7.356815 1.956821 3.291680 7.897489 8.190625 5.692414 6.771076 8.237883 9.074383 8.087752 0.000000 0.5944595 0.2796001 0.1995348 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8613 LenP2D= 28727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.63D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -930.976119376757 -930.507051383201 0.469067993556 -930.686502786542 -0.179451403341 -931.054350112393 -0.367847325851 -931.374765422090 -0.320415309697 -931.357661838008 0.017103584083 -931.353871323374 0.003790514633 -931.401926503974 -0.048055180599 -931.404369361352 -0.002442857378 -931.404525843992 -0.000156482639 -931.404545372867 -0.000019528876 -931.404548329920 -0.000002957053 -931.404384088382 0.000164241538 -931.404384405302 -0.000000316920 -931.404384321130 0.000000084172 -931.404384540964 -0.000000219834 -931.404384554730 -0.000000013766 -931.404384555686 -0.000000000956 -931.404384556102 -0.000000000417 -931.404384556201 -0.000000000099 -931.404384556198 0.000000000003 -931.404384556 21 9.282894067526e+02 -5.122355813753e+03 1.789140989618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40869651e+00 -6.11984696e-01 5.51751518e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004676980 0.020972754 0.020078140 0.045502785 -0.017021063 -0.051940663 0.080697351 -0.045223698 -0.026651694 -0.003941779 0.076739293 0.056996251 -0.062330978 -0.029516177 -0.022345001 -0.009756072 -0.005332028 0.000039170 0.004157413 0.009776748 0.000142621 0.001901664 -0.011692683 -0.003452752 0.004973521 0.014425800 0.002612023 0.017350865 -0.005204386 0.001212768 -0.020620045 0.006202700 0.001277458 -0.005426295 -0.003944458 -0.006036814 -0.012835713 -0.001060430 0.000284558 0.009337428 -0.008848039 -0.002018765 0.007252418 0.008503435 0.000511245 0.012375820 -0.007170210 0.000471638 0.004195511 -0.009064710 -0.002900697 -0.013349024 -0.000688686 0.000346442 -0.012960508 -0.000101360 0.000861652 -0.033947016 0.011876854 0.032429552 0.001870943 -0.002288223 -0.000717352 0.003702238 -0.000826184 0.000136889 -0.003400869 -0.000285091 0.000521440 0.000328042 0.003452488 0.000066042 -0.001961846 0.003876457 0.001098274 -0.000178011 -0.002320498 0.000112686 -0.002312494 -0.002266847 -0.000068654 -0.002988107 0.002153261 0.000401705 -0.002960264 -0.005125018 -0.003468163 0.080697351 0.019975454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.425949811123 -931.426002951316 -0.000053140192 -931.425990056576 0.000012894739 -931.426003386452 -0.000013329876 -931.426003850435 -0.000000463982 -931.426003903014 -0.000000052580 -931.426003909152 -0.000000006137 -931.426003909365 -0.000000000214 -931.426003909442 -0.000000000076 -931.426003909414 0.000000000028 -931.426003909 10 9.271358567744e+02 -5.085772057717e+03 1.771641872213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813955 -18.798512 -18.797644 -18.768740 -14.208593 -10.045533 -9.980464 -9.961587 -9.953707 -9.949967 -9.947930 -9.942624 -9.940942 -9.939024 -9.937453 -9.937269 -9.932555 -9.931613 -9.930814 -9.930309 -1.107878 -1.021113 -0.952325 -0.939607 -0.838113 -0.807056 -0.771365 -0.752610 -0.721683 -0.705284 -0.687096 -0.646024 -0.618646 -0.600178 -0.585249 -0.559973 -0.532414 -0.515969 -0.501128 -0.487820 -0.473706 -0.461604 -0.458631 -0.442388 -0.439049 -0.426070 -0.415715 -0.412566 -0.405208 -0.404973 -0.396617 -0.381915 -0.377592 -0.359237 -0.353330 -0.347227 -0.344372 -0.327897 -0.317159 -0.305725 -0.286468 -0.279011 -0.268473 -0.262718 -0.253923 -0.237818 -0.236129 -0.230542 -0.224120 -0.134780 -0.107116 -0.091491 -0.063228 -0.039348 -0.027269 0.014945 0.038675 0.047957 0.067981 0.073162 0.088743 0.102718 0.111853 0.114705 0.121633 0.127371 0.130560 0.145276 0.151287 0.174222 0.179021 0.184201 0.192922 0.197324 0.200609 0.210292 0.219216 0.222525 0.228045 0.240318 0.251260 0.252098 0.258567 0.262710 0.268443 0.280975 0.289263 0.297153 0.300381 0.313128 0.318350 0.322829 0.332588 0.340424 0.346174 0.346722 0.351315 0.353848 0.354979 0.359203 0.363297 0.371967 0.384746 0.393133 0.400033 0.401226 0.405573 0.414212 0.417758 0.432644 0.439594 0.450234 0.457733 0.460201 0.476177 0.484026 0.495518 0.508675 0.527603 0.543322 0.548905 0.554285 0.564380 0.577082 0.586267 0.592446 0.604723 0.608226 0.619281 0.628651 0.632261 0.641429 0.648041 0.661409 0.676344 0.718527 0.720295 0.741948 0.759345 0.768232 0.794618 0.796585 0.807950 0.835547 0.851921 0.867512 0.885830 0.898975 0.919570 0.927924 0.936018 0.945587 0.959460 0.967480 0.973454 0.990611 0.993446 1.009685 1.046485 1.094043 1.110430 1.136749 1.144677 1.168481 1.177205 1.199236 1.227800 1.235510 1.263098 1.327938 1.376854 1.391658 1.424187 1.482892 1.577176 1.666898 1.707067 1.765534 22.214832 22.432007 22.468546 22.509294 22.546847 22.576590 22.598348 22.606951 22.646687 22.673564 22.700054 22.728910 22.751427 22.762795 22.780538 31.334742 41.451701 41.479946 41.533519 41.566969 29.115911 29.116615 29.116465 29.116670 22.047131 15.956201 15.953292 15.953350 15.953422 15.952488 15.953169 15.952636 15.953514 15.953545 15.954935 15.952345 15.955245 15.954163 15.953885 15.955631 2.496032 2.505304 2.817130 2.853835 1.517649 1.550316 1.563488 1.733742 1.656020 1.727186 1.665069 1.898334 1.722087 1.546896 1.544728 1.667536 1.874078 1.577903 1.623884 1.509841 1.786541 1.698865 1.408653 1.837441 1.928364 1.526532 2.092992 1.597080 1.564381 1.376861 1.443168 1.399643 1.286372 1.399592 1.393904 1.555247 1.720678 1.679757 1.491954 1.216153 1.268658 2.314968 1.303136 2.491144 2.294119 2.456587 1.925861 1.872611 1.364995 2.406599 1.761963 1.453933 1.758128 1.872157 1.648524 1.799796 1.613343 2.338724 2.044473 1.446539 1.377749 1.758243 1.205987 1.234984 1.780370 1.625037 1.677140 2.053257 2.142897 1.758775 1.570335 2.172014 1.491660 1.531684 1.517940 1.343381 1.626327 2.174974 1.344475 1.426775 1.376710 1.519120 1.642896 1.372403 1.999094 1.585417 2.014318 1.372923 1.861850 1.531399 1.526044 1.598758 1.796536 1.864261 1.781458 2.235026 1.667461 1.767267 1.655079 1.954589 1.849039 2.023090 1.921053 1.845776 2.032150 2.011488 2.106316 1.974202 2.134387 1.984103 1.958998 1.645885 1.907754 1.949478 2.477386 2.134710 2.054101 1.896974 2.165770 2.586610 2.432699 2.231687 2.122993 2.191938 3.105566 2.320885 2.529118 2.184312 2.433524 2.524126 3.093693 2.357452 2.313947 2.626831 2.772602 2.540063 2.400483 2.404934 2.491042 2.444833 2.311250 2.302306 2.529788 2.285469 2.634729 2.733013 2.814192 2.610897 2.967111 2.717737 2.877251 2.815329 2.734912 2.832039 2.839800 2.870888 2.851078 2.914761 3.001609 2.928024 2.636036 2.878600 2.726114 2.884515 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85938 0.95272 0.89585 1.17647 1.03442 1.23636 0.40421 0.26406 0.46689 1.13254 0.85913 0.97583 0.86675 1.07985 1.25745 1.03589 0.27481 0.43722 0.31164 1.13277 0.85881 0.99240 0.93212 1.00561 1.14066 1.13857 0.24933 0.36578 0.36992 1.13276 0.85881 0.99032 0.94133 1.36655 0.96269 0.95624 0.45364 0.25902 0.28092 1.15967 0.83049 0.89419 0.65089 0.98503 0.96139 0.95789 0.13927 0.19921 0.20155 1.17434 0.81374 0.74993 0.49138 0.90674 0.91728 0.77926 -0.18877 -0.11796 0.21700 1.17431 0.81372 0.74802 0.50525 0.90656 0.91329 0.78747 -0.15376 -0.08343 0.20312 1.17434 0.81373 0.75091 0.49055 0.91457 0.91523 0.77375 -0.07462 -0.13175 0.19787 1.17433 0.81377 0.75344 0.45111 0.92552 0.91433 0.77675 -0.08148 -0.38367 0.19534 1.17429 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0.24651 0.47119 0.14066 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.422713 -0.231117 -0.185976 -0.202273 0.020421 0.257083 0.185445 0.175429 0.460570 0.196438 -0.659141 0.263109 -0.403515 -0.338694 -0.441505 -0.390627 -0.247548 -0.248588 -0.243178 0.075798 0.278774 0.235080 0.224660 0.254566 0.282295 0.243431 0.235133 0.238486 0.388154 0.00000 -2.63514309e+00 -5.37922464e-01 -1.82062464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6979 -1.3673 -0.4628 6.8516 -117.4762 -88.5200 -122.8376 0.3203 -0.5267 1.1303 -7.8649 21.0912 -13.2263 0.3203 -0.5267 1.1303 -160.6348 17.8379 -23.5673 16.6512 13.7108 -3.2135 -0.6417 0.2973 -16.0085 -5.3532 -4389.1775 -1699.4380 -277.6773 91.6927 -43.9581 137.3973 -39.4596 -13.2873 -72.0491 -905.6478 -871.4034 -427.5966 5.9199 -6.5820 3.3291 0 -931.4260039 8.801E-9 4.422E-5 -5.8473812,15.6808155,-9.8334344,0.2381574,-0.3915721,0.8403643 C01 [X(C15H9N1O4)] -2.6351431 -0.5379225 -0.1820625 @ -0.000049158 0.000099092 0.000083511 0.000038310 0.000013760 0.000002760 -0.000007244 0.000029900 0.000029051 0.000066154 0.000039401 0.000045609 0.000026054 0.000000268 -0.000001379 0.000048106 0.000020334 0.000006891 -0.000020607 -0.000039290 0.000000924 -0.000012326 0.000008626 -0.000008647 0.000011302 0.000002211 -0.000003860 -0.000076539 0.000112066 0.000020440 0.000033907 -0.000086074 0.000008247 -0.000168022 -0.000115561 -0.000096186 0.000028656 -0.000015720 0.000009803 -0.000001624 0.000025156 0.000004711 -0.000004724 -0.000027480 0.000006889 0.000000526 0.000055067 0.000010237 0.000019318 0.000035618 -0.000021292 0.000027711 0.000030263 0.000004222 0.000020399 -0.000038970 -0.000016767 -0.000058749 -0.000171862 -0.000071179 0.000001739 0.000027298 -0.000002601 0.000027580 -0.000002899 0.000009085 -0.000010585 0.000015183 -0.000008732 -0.000005023 -0.000010122 -0.000004215 0.000014190 -0.000011668 0.000009250 0.000020821 0.000003384 0.000002019 -0.000002385 -0.000000782 -0.000006790 -0.000001174 -0.000018768 0.000007040 0.000033387 0.000021569 -0.000019041 258.16479999999984 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,8,6,10,12,7,20,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:29OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s9s10;s5s7;s6;s8;s9;s12;s13s16;s14;s15s18;s1s2s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000255356 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,8,6,10,12,7,20,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:29OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s9s10;s5s7;s6;s8;s9;s12;s13s16;s14;s15s18;s1s2s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12331.inp" -scrdir="/scratch/" chk=000255356-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 000255356 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000203 0.000053 0.021086 0.004464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.000197e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.5683579956 218 516 218 69 69 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 29 29 29 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 0 258.16479999999984 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,8,6,10,12,7,20,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:29OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s9s10;s5s7;s6;s8;s9;s12;s13s16;s14;s15s18;s1s2s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319315 0.000000 4.973971 3.346190 0.000000 3.321662 2.830152 2.277504 0.000000 4.024241 2.763302 1.286909 1.293268 0.000000 4.900297 4.385014 4.836413 4.260083 3.831963 0.000000 3.731775 3.059133 3.665731 2.925969 2.562349 1.447323 0.000000 5.098708 5.118913 6.156660 5.233924 5.055636 1.468159 2.525424 0.000000 4.205698 4.787895 6.472836 5.164606 5.279927 2.504090 2.888482 1.439480 0.000000 2.403638 2.445858 4.250651 2.948194 3.083560 2.498661 1.458374 2.886399 2.475686 0.000000 2.771400 3.558387 5.630606 4.158112 4.435979 2.853994 2.465123 2.481776 1.437010 1.388118 0.000000 4.341686 3.111210 2.382251 2.381170 1.486787 2.456612 1.437204 3.808056 4.317964 2.563764 3.802668 0.000000 6.176529 5.317443 5.008109 4.962995 4.259602 1.428624 2.479199 2.519618 3.817588 3.799150 4.281567 2.794425 0.000000 6.476718 6.508764 7.381686 6.572877 6.335261 2.548717 3.852794 1.428241 2.455716 4.312662 3.770121 5.000438 2.984903 0.000000 5.050130 5.980749 7.876742 6.445072 6.667523 3.818506 4.316779 2.487868 1.429104 3.770016 2.486759 5.744176 5.006351 2.826840 0.000000 5.736965 4.326237 2.767206 3.517797 2.430167 2.854385 2.490479 4.321081 5.181442 3.841432 4.955221 1.401204 2.432948 5.232518 6.579311 0.000000 6.528644 5.292838 4.180102 4.692365 3.739049 2.471356 2.871420 3.810814 4.975360 4.323510 5.144839 2.430584 1.399286 4.383671 6.264005 1.414833 0.000000 7.031794 7.405278 8.612162 7.593946 7.504360 3.827591 4.989744 2.465974 2.827002 5.142424 4.262639 6.248370 4.386881 1.402511 2.438047 6.596147 5.785355 0.000000 6.422975 7.185374 8.837164 7.545085 7.654890 4.334971 5.185446 2.867945 2.456699 4.931157 3.767198 6.569806 5.239534 2.456103 1.398696 7.184655 6.606088 1.424421 0.000000 1.399180 1.253736 3.916951 2.657476 2.961966 3.859201 2.580144 4.350097 3.801277 1.493440 2.462849 3.092829 5.021756 5.768615 4.936764 4.456991 5.264388 6.548496 6.204352 0.000000 2.397450 3.782725 6.263871 4.632418 5.097682 3.947044 3.453089 3.465555 2.186505 2.140810 1.094419 4.693364 5.373658 4.635255 2.702458 5.930037 6.210766 4.882933 4.094527 2.635180 0.000000 7.080384 6.325359 6.071871 6.018494 5.346103 2.186331 3.471025 2.740366 4.169461 4.677937 4.925758 3.886301 1.092726 2.638102 5.138864 3.414400 2.147482 3.986225 5.074234 5.980264 6.001841 0.000000 7.278479 7.047826 7.512902 6.972841 6.576446 2.803491 4.238664 2.195729 3.457808 4.987732 4.669274 5.157452 2.675683 1.093464 3.919772 5.090912 4.008592 2.148782 3.434409 6.434255 5.608098 1.965167 0.000000 4.823190 6.106644 8.308216 6.708871 7.087258 4.682668 4.927009 3.471833 2.180040 4.084555 2.698876 6.342495 5.961161 3.922589 1.095871 7.320228 7.153216 3.438761 2.171675 5.004267 2.453003 6.179578 5.015605 0.000000 6.353503 4.770754 2.411313 3.764255 2.584880 3.946270 3.466241 5.412049 6.240535 4.711404 5.916438 2.154416 3.432944 6.303018 7.647193 1.093028 2.195355 7.674203 8.273222 5.091939 6.839997 4.327221 6.102750 8.357632 0.000000 7.607434 6.274154 4.830890 5.616213 4.599870 3.461118 3.965097 4.687814 5.946097 5.415676 6.210755 3.422042 2.169222 5.024203 7.172620 2.176877 1.093962 6.411406 7.375090 6.326798 7.283872 2.475116 4.439241 8.110027 2.533101 0.000000 8.126918 8.455557 9.537324 8.600427 8.463027 4.710530 5.966847 3.453726 3.922294 6.213671 5.357791 7.157838 5.034299 2.164884 3.428388 7.365620 6.413665 1.095292 2.185139 7.628461 5.960387 4.427274 2.462986 4.343373 8.420727 6.900736 0.000000 7.179372 8.110609 9.891331 8.521577 8.695179 5.429718 6.252197 3.962710 3.452235 5.900992 4.654017 7.646729 6.310111 3.444372 2.170183 8.278624 7.685342 2.188470 1.094822 7.099543 4.796504 6.082292 4.328970 2.511741 9.366583 8.429204 2.515389 0.000000 0.995062 2.378718 5.107490 3.661790 4.355927 5.740153 4.491990 6.025362 5.159195 3.257600 3.723433 4.900763 6.955129 7.411549 5.978426 6.273287 7.183334 7.980354 7.356815 1.956822 3.291679 7.897489 8.190626 5.692414 6.771077 8.237883 9.074383 8.087753 0.000000 C15H9NO4 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 0 258.16479999999984 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,8,6,10,12,7,20,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:29OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s9s10;s5s7;s6;s8;s9;s12;s13s16;s14;s15s18;s1s2s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5944595 0.2796001 0.1995348 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= 9591 NPrTT= 50533 LenC2= 8613 LenP2D= 28727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.63D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -930.984912055358 -931.034434581366 -0.049522526008 -929.574024816212 1.460409765155 -931.175262322857 -1.601237506646 -931.325446586833 -0.150184263975 -931.004425242983 0.321021343850 -931.371172464601 -0.366747221618 -931.412429690980 -0.041257226379 -931.423964407386 -0.011534716406 -931.425918336647 -0.001953929261 -931.425987004630 -0.000068667984 -931.425997787996 -0.000010783366 -931.425998711763 -0.000000923767 -931.426013007108 -0.000014295344 -931.426006926569 0.000006080538 -931.426014065311 -0.000007138742 -931.426014267674 -0.000000202363 -931.426014285545 -0.000000017871 -931.426014297011 -0.000000011466 -931.426014297741 -0.000000000730 -931.426014298022 -0.000000000280 -931.426014298139 -0.000000000117 -931.426014298088 0.000000000051 -931.426014298 23 9.271358301848e+02 -5.085772120146e+03 1.771641917668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184662. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.14D-14 1.11D-09 XBig12= 1.09D+03 1.78D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.14D-14 1.11D-09 XBig12= 3.52D+02 4.18D+00. 87 vectors produced by pass 2 Test12= 1.14D-14 1.11D-09 XBig12= 1.58D+00 1.20D-01. 87 vectors produced by pass 3 Test12= 1.14D-14 1.11D-09 XBig12= 1.63D-03 2.88D-03. 77 vectors produced by pass 4 Test12= 1.14D-14 1.11D-09 XBig12= 5.33D-07 4.87D-05. 20 vectors produced by pass 5 Test12= 1.14D-14 1.11D-09 XBig12= 6.79D-11 6.22D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.11D-09 XBig12= 1.15D-14 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.135 -13.356 215.690 8.220 -12.394 81.103 668.697 -56.984 500.776 44.929 -68.723 160.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2306.600S 2018-02-13T11:29:59.000+01:00 -18.81395 -18.79851 -18.79764 -18.76874 -14.20859 -10.04553 -9.98046 -9.96159 -9.95371 -9.94997 -9.94793 -9.94262 -9.94094 -9.93902 -9.93745 -9.93727 -9.93256 -9.93162 -9.93082 -9.93031 -1.10788 -1.02111 -0.95232 -0.93960 -0.83812 -0.80706 -0.77137 -0.75261 -0.72168 -0.70528 -0.68710 -0.64602 -0.61865 -0.60018 -0.58525 -0.55997 -0.53241 -0.51597 -0.50113 -0.48782 -0.47371 -0.46160 -0.45863 -0.44239 -0.43905 -0.42607 -0.41571 -0.41257 -0.40521 -0.40497 -0.39662 -0.38191 -0.37759 -0.35924 -0.35333 -0.34723 -0.34437 -0.32790 -0.31716 -0.30572 -0.28647 -0.27901 -0.26847 -0.26272 -0.25392 -0.23782 -0.23613 -0.23054 -0.22412 -0.13478 -0.10712 -0.09149 -0.06323 -0.03935 -0.02727 0.01494 0.03868 0.04796 0.06798 0.07316 0.08875 0.10272 0.11185 0.11470 0.12163 0.12737 0.13056 0.14528 0.15129 0.17424 0.17902 0.18420 0.19292 0.19733 0.20060 0.21030 0.21920 0.22254 0.22804 0.24035 0.25126 0.25209 0.25857 0.26274 0.26844 0.28096 0.28926 0.29716 0.30039 0.31313 0.31836 0.32284 0.33260 0.34042 0.34619 0.34672 0.35132 0.35386 0.35497 0.35919 0.36331 0.37198 0.38476 0.39313 0.40005 0.40122 0.40556 0.41422 0.41775 0.43266 0.43961 0.45022 0.45773 0.46020 0.47618 0.48402 0.49550 0.50867 0.52761 0.54332 0.54890 0.55428 0.56439 0.57707 0.58626 0.59245 0.60472 0.60822 0.61927 0.62865 0.63226 0.64143 0.64805 0.66141 0.67635 0.71852 0.72030 0.74195 0.75935 0.76822 0.79461 0.79657 0.80793 0.83554 0.85192 0.86751 0.88584 0.89897 0.91957 0.92792 0.93601 0.94559 0.95947 0.96751 0.97346 0.99062 0.99345 1.00969 1.04651 1.09404 1.11043 1.13675 1.14467 1.16848 1.17721 1.19922 1.22781 1.23549 1.26310 1.32794 1.37687 1.39166 1.42418 1.48289 1.57718 1.66689 1.70706 1.76554 22.21483 22.43201 22.46855 22.50929 22.54684 22.57659 22.59835 22.60695 22.64668 22.67356 22.70005 22.72891 22.75143 22.76279 22.78054 31.33474 41.45170 41.47995 41.53352 41.56697 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.422695 -0.231127 -0.185980 -0.202285 0.020433 0.257126 0.185332 0.175462 0.460328 0.196626 -0.659107 0.263090 -0.403567 -0.338671 -0.441463 -0.390560 -0.247555 -0.248575 -0.243167 0.075763 0.278759 0.235088 0.224670 0.254567 0.282285 0.243439 0.235140 0.238494 0.388150 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 15 16 17 18 19 20 O O O O N C C C C C C C C C C C C C C C -0.034545 -0.231127 -0.185980 -0.202285 0.020433 0.257126 0.185332 0.175462 0.460328 0.196626 -0.380348 0.263090 -0.168480 -0.114001 -0.186896 -0.108275 -0.004116 -0.013435 -0.004674 0.075763 0.00000 2.62241772e+00 6.13914369e-01 -1.14454400e-01 3.00135287e+02 -1.33558351e+01 2.15689893e+02 8.22023073e+00 -1.23941996e+01 8.11030032e+01 -4.9203 -1.7555 -0.0010 -0.0005 -0.0004 6.0833 43.4204 66.4156 73.3183 1 2 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