Gaussian 09 GINC-KIMIK2028 CBGUSER 000059824 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:8,14,5,4,13,10,6,11,12,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31OONCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s9;s3s11;s10s12;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s13;s3;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3307.inp" -scrdir="/scratch/" chk=000059824.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000059824 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 14 14 14 6 7 9 14 12 27 28 5 6 15 16 8 17 18 19 20 9 10 21 22 23 11 13 24 12 25 13 26 29 30 31 1.4209 1.3707 1.3623 1.4263 1.4104 1.0113 1.0113 1.5261 1.5222 1.0972 1.0973 1.5203 1.0962 1.0961 1.0979 1.0963 1.3908 1.3906 1.0946 1.0947 1.0945 1.395 1.3947 1.0857 1.3949 1.0876 1.395 1.087 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 9 12 12 27 5 5 5 6 6 15 4 4 4 8 8 17 1 1 1 4 4 19 1 1 9 5 5 5 21 21 22 2 2 7 7 7 13 9 9 12 3 3 11 10 10 12 2 2 2 29 29 30 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 14 27 28 28 6 15 16 15 16 16 8 17 18 17 18 18 4 19 20 19 20 20 9 10 10 21 22 23 22 23 23 7 11 11 13 24 24 12 25 25 11 13 13 12 26 26 29 30 31 30 31 31 116.8203 117.0238 120.0299 120.038 119.9321 111.6672 110.2872 110.2201 109.4273 109.24 105.825 111.4951 109.931 109.8554 108.9953 109.2458 107.2151 108.848 111.6896 109.1697 107.6668 109.9724 109.4736 120.2195 119.1724 120.6081 111.012 110.9903 110.2638 108.3106 108.0715 108.0864 120.8277 119.4807 119.6916 119.7037 122.7397 117.5302 119.9955 119.7066 120.2978 120.0049 119.991 120.0041 119.997 119.3365 120.6653 110.6234 110.4933 108.2583 110.0983 108.6484 108.6554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 14 14 9 9 9 27 27 28 28 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 10 10 1 1 9 9 2 2 7 7 7 7 24 24 9 9 25 25 3 3 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 7 7 9 9 14 14 14 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 4 19 20 9 10 7 11 29 30 31 11 13 11 13 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 2 11 2 11 13 24 13 24 12 25 12 25 12 26 12 26 3 13 3 13 10 26 10 26 150.817 32.0739 -89.1314 -149.9761 29.9971 -90.0034 89.9701 60.6498 -61.5332 179.5921 179.947 -0.0585 0.0485 -179.9569 178.2361 57.2449 -60.5078 -59.8645 179.1443 61.3915 56.6219 -64.3694 177.8779 -179.3556 -58.1191 61.091 58.2508 179.4873 -61.3026 -57.1766 64.0599 -176.73 -60.3506 60.1692 179.9116 61.1853 -178.2949 -58.5525 178.0392 -61.441 58.3014 -0.0411 179.9855 179.9861 0.0127 -179.9876 1.9293 -0.0146 -178.0976 -179.9797 0.0616 -0.006 -179.9646 0.0097 -179.5958 178.1915 -1.414 179.9958 0.0013 -0.0458 179.9597 -179.9977 -0.3975 -0.0031 179.5971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6331 LenP2D= 20826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.38D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00407 0.00492 0.00515 0.00830 0.01523 0.01554 0.01574 0.01903 0.01973 0.02157 0.02158 0.02172 0.02181 0.02189 0.02201 0.02522 0.02737 0.03621 0.03667 0.04910 0.04919 0.05443 0.05523 0.05561 0.05621 0.08266 0.08353 0.10140 0.10779 0.11147 0.12114 0.12203 0.13456 0.14601 0.15943 0.15975 0.15999 0.16000 0.16000 0.16010 0.16030 0.16062 0.16108 0.16214 0.20762 0.21912 0.22126 0.22216 0.22460 0.23516 0.24568 0.24766 0.25012 0.27629 0.29873 0.30070 0.30423 0.33166 0.33866 0.33993 0.34027 0.34038 0.34106 0.34150 0.34247 0.34279 0.34289 0.34357 0.34445 0.34880 0.35076 0.35174 0.35662 0.38441 0.42058 0.42713 0.43655 0.44277 0.45758 0.45759 0.46468 0.46888 0.49078 0.50559 0.54153 0.58534 RFO step: Lambda=-3.10324150D-08. 1 2 0.00076739 0.00000078 0.00000029 0.00000004 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 A50 A51 A52 A53 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 2.77977 2.67497 2.66363 2.78949 2.64758 1.91774 1.91775 2.92293 2.89289 2.09264 2.09179 2.91720 2.09595 2.09633 2.09965 2.10035 2.69985 2.67138 2.09016 2.09046 2.08861 2.66143 2.66754 2.06768 2.68762 2.07028 2.68438 2.07175 2.08249 2.09383 2.08097 2.04520 2.05184 2.10743 2.10858 2.06708 1.95579 1.91594 1.91883 1.90442 1.89979 1.86682 1.96185 1.90951 1.91141 1.91050 1.91045 1.85717 1.87320 1.91172 1.91782 1.93547 1.93343 1.89227 2.04537 2.17055 2.06701 1.93669 1.93723 1.94442 1.87849 1.88227 1.88210 2.16175 2.02307 2.09595 2.11872 2.09660 2.06774 2.11942 2.04850 2.11525 2.10382 2.11537 2.06397 2.10103 2.08702 2.09511 1.93917 1.92687 1.83002 1.91806 1.93288 1.91528 3.09088 0.98828 -1.08867 -3.04619 0.07039 -0.93270 2.28368 1.10630 -1.02637 -3.08803 -3.13147 0.00212 0.02553 -3.12406 3.14157 1.01526 -1.01404 -1.02261 3.13428 1.10497 1.02643 -1.09988 -3.12918 -3.11910 -1.03163 1.07037 1.03847 3.12594 -1.05525 -0.99302 1.09445 -3.08673 -1.04677 1.04121 3.13889 1.07897 -3.11624 -1.01856 3.10829 -1.08692 1.01076 0.03544 3.09928 -3.08267 -0.01883 -3.09695 0.02729 0.01935 -3.13960 3.07129 -0.06489 0.00147 -3.13471 -0.00230 3.13226 -3.12682 0.00775 -3.13378 0.01558 0.00219 -3.13163 3.13426 -0.00027 -0.01515 3.13350 0.00002 -0.00005 -0.00002 0.00007 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 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 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00013 -0.00004 0.00007 0.00019 0.00005 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00005 -0.00006 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00006 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 -0.00016 -0.00001 -0.00003 0.00005 0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00007 -0.00005 -0.00001 0.00003 0.00014 0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00006 -0.00002 0.00017 -0.00015 -0.00005 0.00006 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00005 0.00005 -0.00011 -0.00004 -0.00004 0.00013 0.00005 0.00001 0.00113 0.00121 0.00112 -0.00117 -0.00129 0.00025 0.00005 0.00081 0.00075 0.00079 -0.00001 -0.00002 -0.00005 -0.00006 0.00044 0.00047 0.00044 0.00048 0.00051 0.00048 0.00042 0.00046 0.00043 0.00022 0.00010 0.00028 0.00018 0.00006 0.00024 0.00019 0.00008 0.00026 0.00020 0.00024 0.00023 0.00017 0.00021 0.00020 0.00019 0.00022 0.00021 -0.00040 -0.00019 -0.00028 -0.00008 0.00013 0.00013 0.00000 0.00001 0.00029 0.00013 0.00010 -0.00007 0.00005 0.00006 0.00004 0.00005 -0.00006 -0.00004 0.00011 0.00013 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00009 -0.00003 0.00009 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00002 0.00006 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00008 0.00010 -0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00031 -0.00030 -0.00027 0.00019 0.00013 -0.00045 -0.00042 0.00051 0.00054 0.00046 -0.00016 0.00001 0.00000 0.00017 0.00006 0.00005 0.00004 0.00005 0.00004 0.00004 0.00006 0.00005 0.00005 -0.00016 -0.00016 -0.00017 -0.00018 -0.00018 -0.00019 -0.00016 -0.00016 -0.00017 0.00034 0.00033 0.00034 0.00034 0.00033 0.00034 0.00035 0.00034 0.00035 0.00000 -0.00003 0.00005 0.00002 0.00009 0.00014 0.00004 0.00009 -0.00008 0.00000 -0.00005 0.00004 -0.00008 0.00002 -0.00012 -0.00002 0.00018 0.00001 0.00009 -0.00008 -0.00011 -0.00022 0.00005 -0.00005 0.00013 -0.00013 0.00004 0.00028 0.00008 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00007 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 -0.00022 -0.00005 -0.00006 0.00010 0.00003 0.00003 -0.00004 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00007 -0.00006 -0.00003 0.00005 0.00012 0.00006 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00010 0.00008 0.00004 -0.00002 0.00013 -0.00011 -0.00004 0.00005 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00006 0.00007 -0.00016 -0.00004 -0.00002 0.00013 0.00003 0.00006 0.00083 0.00091 0.00084 -0.00098 -0.00115 -0.00020 -0.00038 0.00131 0.00129 0.00125 -0.00017 -0.00002 -0.00005 0.00010 0.00050 0.00052 0.00049 0.00053 0.00056 0.00053 0.00048 0.00050 0.00047 0.00005 -0.00006 0.00011 0.00000 -0.00011 0.00005 0.00003 -0.00008 0.00008 0.00054 0.00056 0.00057 0.00052 0.00054 0.00054 0.00054 0.00056 0.00057 -0.00040 -0.00022 -0.00023 -0.00005 0.00022 0.00028 0.00004 0.00010 0.00021 0.00013 0.00005 -0.00003 -0.00002 0.00008 -0.00008 0.00003 0.00012 -0.00003 0.00020 0.00005 -0.00013 -0.00024 0.00002 -0.00009 2.77990 2.67484 2.66366 2.78977 2.64767 1.91773 1.91774 2.92294 2.89288 2.09265 2.09179 2.91721 2.09593 2.09632 2.09960 2.10030 2.69979 2.67141 2.09016 2.09044 2.08862 2.66145 2.66758 2.06768 2.68759 2.07026 2.68436 2.07173 2.08247 2.09378 2.08096 2.04519 2.05162 2.10738 2.10852 2.06719 1.95582 1.91597 1.91879 1.90442 1.89981 1.86679 1.96183 1.90950 1.91142 1.91050 1.91044 1.85719 1.87318 1.91164 1.91776 1.93545 1.93348 1.89239 2.04542 2.17050 2.06700 1.93669 1.93725 1.94443 1.87850 1.88224 1.88209 2.16164 2.02315 2.09599 2.11870 2.09673 2.06763 2.11939 2.04855 2.11523 2.10381 2.11535 2.06400 2.10102 2.08696 2.09518 1.93901 1.92683 1.83000 1.91819 1.93292 1.91534 3.09171 0.98919 -1.08782 -3.04717 0.06923 -0.93290 2.28331 1.10762 -1.02508 -3.08678 -3.13163 0.00211 0.02548 -3.12396 -3.14112 1.01578 -1.01355 -1.02207 3.13483 1.10550 1.02691 -1.09937 -3.12871 -3.11905 -1.03168 1.07048 1.03846 3.12582 -1.05520 -0.99299 1.09437 -3.08665 -1.04623 1.04177 3.13946 1.07949 -3.11570 -1.01801 3.10883 -1.08636 1.01133 0.03504 3.09906 -3.08290 -0.01888 -3.09673 0.02757 0.01939 -3.13951 3.07149 -0.06476 0.00151 -3.13474 -0.00233 3.13234 -3.12690 0.00777 -3.13366 0.01555 0.00239 -3.13158 3.13413 -0.00050 -0.01514 3.13341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.003035 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.811428e-08 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 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 14 14 14 6 7 9 14 12 27 28 5 6 15 16 8 17 18 19 20 9 10 21 22 23 11 13 24 12 25 13 26 29 30 31 1.471 1.4155 1.4095 1.4761 1.401 1.0148 1.0148 1.5468 1.5309 1.1074 1.1069 1.5437 1.1091 1.1093 1.1111 1.1115 1.4287 1.4136 1.1061 1.1062 1.1052 1.4084 1.4116 1.0942 1.4222 1.0955 1.4205 1.0963 1.102 1.108 1.1012 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 9 12 12 27 5 5 5 6 6 15 4 4 4 8 8 17 1 1 1 4 4 19 1 1 9 5 5 5 21 21 22 2 2 7 7 7 13 9 9 12 3 3 11 10 10 12 2 2 2 29 29 30 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 14 27 28 28 6 15 16 15 16 16 8 17 18 17 18 18 4 19 20 19 20 20 9 10 10 21 22 23 22 23 23 7 11 11 13 24 24 12 25 25 11 13 13 12 26 26 29 30 31 30 31 31 117.1811 117.5616 120.7467 120.8125 118.4351 112.0588 109.775 109.9409 109.1154 108.8498 106.9611 112.4056 109.4069 109.5159 109.4637 109.4608 106.408 107.3262 109.5332 109.8828 110.8945 110.7776 108.4189 117.1909 124.3635 118.4307 110.9644 110.9953 111.4069 107.6293 107.8459 107.8363 123.8591 115.9134 120.0892 121.3937 120.1262 118.4729 121.4341 117.3704 121.1948 120.5399 121.2015 118.257 120.3801 119.5776 120.041 111.1064 110.4014 104.8525 109.8967 110.7461 109.7372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 14 14 9 9 9 27 27 28 28 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 10 10 1 1 9 9 2 2 7 7 7 7 24 24 9 9 25 25 3 3 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 7 7 9 9 14 14 14 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 4 19 20 9 10 7 11 29 30 31 11 13 11 13 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 2 11 2 11 13 24 13 24 12 25 12 25 12 26 12 26 3 13 3 13 10 26 10 177.0946 56.6243 -62.3759 -174.534 4.0328 -53.4396 130.8455 63.3866 -58.8065 -176.9313 -179.42 0.1215 1.4627 -178.9957 -180.0016 58.1702 -58.1003 -58.591 179.5807 63.3103 58.8099 -63.0183 -179.2888 -178.7112 -59.1078 61.3279 59.4997 179.1031 -60.4612 -56.8959 62.7076 -176.8568 -59.9755 59.6569 179.8451 61.8205 -178.5472 -58.359 178.0919 -62.2757 57.9125 2.0307 177.5759 -176.624 -1.0788 -177.4419 1.5636 1.1084 -179.8861 175.9718 -3.7179 0.084 -179.6056 -0.1318 179.4653 -179.1533 0.4439 -179.5524 0.8928 0.1254 -179.4294 179.58 -0.0153 -0.8683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,14,5,4,13,10,6,11,12,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31OONCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s9;s3s11;s10s12;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s13;s3;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778848 0.000000 5.562358 4.811214 0.000000 2.394434 4.701215 7.662102 0.000000 3.756143 6.162262 8.672819 1.526055 0.000000 1.420858 4.099699 6.324873 1.522186 2.522147 0.000000 1.370732 2.394148 4.191671 3.613176 4.843237 2.378077 0.000000 4.912087 7.031503 9.999165 2.517995 1.520277 3.872861 6.091134 0.000000 2.394209 1.362277 3.705327 4.605896 5.946988 3.611772 1.390790 7.050949 0.000000 2.381357 3.663853 3.705064 4.242051 5.162814 2.765776 1.390585 6.576497 2.416087 0.000000 3.663899 2.381616 2.429598 5.867531 7.114292 4.743067 2.408767 8.286323 1.394953 2.789828 0.000000 4.151916 3.655668 1.410447 6.278808 7.340190 4.952129 2.781224 8.654576 2.416052 2.415928 1.394927 0.000000 3.655379 4.152119 2.429461 5.586307 6.472935 4.135206 2.408561 7.886376 2.789879 1.394749 2.416169 1.394967 0.000000 3.404160 1.426319 5.526383 5.332941 6.851147 4.809333 3.233568 7.649189 2.378206 4.466481 3.218747 4.456341 4.965256 0.000000 2.630397 4.807750 8.167546 1.097229 2.166540 2.152210 3.989025 2.769017 4.896448 4.758113 6.237032 6.759709 6.128862 5.151116 0.000000 2.619126 4.330816 7.625034 1.097270 2.165722 2.149845 3.707903 2.742579 4.434500 4.529498 5.697279 6.267404 5.771394 5.097618 1.750586 0.000000 4.050392 6.359154 8.401247 2.161289 1.096249 2.746999 4.904415 2.144279 6.004780 5.043433 7.040054 7.141599 6.240130 7.232238 3.072721 2.529446 0.000000 4.072294 6.701488 8.928676 2.160244 1.096135 2.771553 5.142681 2.147402 6.371353 5.282609 7.506282 7.607438 6.607087 7.273620 2.509758 3.071184 1.764807 0.000000 2.092185 4.396213 5.982135 2.129968 2.718315 1.097889 2.529947 4.119119 3.725626 2.583239 4.656215 4.687815 3.804214 5.347593 3.042987 2.476764 2.483862 3.080857 0.000000 2.059993 4.826092 6.619588 2.158423 2.777072 1.096259 2.878688 4.191760 4.220512 2.921433 5.259123 5.285903 4.287050 5.344963 2.494628 3.060341 3.102347 2.575267 1.791541 0.000000 5.060511 6.830451 9.988673 2.781255 2.168621 4.184058 6.176627 1.094649 6.973125 6.784154 8.194685 8.666892 8.034347 7.535011 3.134670 2.553115 2.499735 3.066007 4.319655 4.741107 0.000000 5.078416 7.151382 10.440396 2.779508 2.168377 4.201192 6.369379 1.094684 7.293267 6.966609 8.601538 9.058271 8.326189 7.574010 2.579609 3.091525 3.063698 2.504801 4.691859 4.413924 1.774689 0.000000 5.838774 8.050181 10.751331 3.468501 2.159101 4.674701 6.962167 1.094487 7.986735 7.301463 9.173094 9.438415 8.582897 8.704429 3.769842 3.751170 2.471522 2.473680 4.790243 4.866729 1.771852 1.772046 0.000000 2.661280 4.567410 4.554798 4.029128 4.692319 2.518363 2.178383 6.181576 3.415503 1.085662 3.874467 3.382326 2.126919 5.298631 4.578520 4.535322 4.551368 4.632685 2.299978 2.344120 6.536140 6.595638 6.796959 0.000000 4.542848 2.615497 2.663960 6.708795 8.007829 5.698659 3.393240 9.095392 2.152328 3.877437 1.087620 2.158594 3.403810 3.287601 7.028983 6.425287 7.946506 8.462073 5.632705 6.269582 8.918603 9.383906 10.016051 4.962044 0.000000 4.526334 5.239056 2.669822 6.262379 6.967102 4.776394 3.389873 8.434327 3.876797 2.147655 3.405639 2.161982 1.086985 6.021017 6.852363 6.539503 6.646652 6.994196 4.342360 4.765579 8.652145 8.925922 9.032217 2.429277 4.308453 0.000000 6.129374 5.708430 1.011281 8.135937 9.024908 6.733318 4.778559 10.410086 4.518039 4.022377 3.342844 2.107059 2.634920 6.425827 8.689033 8.182231 8.688344 9.203001 6.313673 6.920220 10.459833 10.895632 11.092106 4.692657 3.671143 2.443397 0.000000 6.133318 4.919868 1.011290 8.278444 9.368549 7.018004 4.778873 10.633154 4.022939 4.517966 2.635302 2.107149 3.342817 5.561914 8.744922 8.144804 9.120925 9.690077 6.714906 7.390399 10.549907 11.049860 11.429627 5.442759 2.436964 3.676934 1.750999 0.000000 2.973941 2.081400 5.913386 4.859448 6.360077 4.336648 3.080871 7.183840 2.685571 4.270554 3.702841 4.740507 4.973509 1.094560 4.528373 4.824738 6.856558 6.653613 5.049203 4.705262 7.210147 7.015472 8.225990 4.937785 4.016339 5.977477 6.722031 6.099048 0.000000 4.178353 2.079856 5.122811 6.287783 7.788299 5.598567 3.717027 8.666278 2.689887 4.751133 3.064538 4.258888 4.972863 1.094628 6.136518 6.100511 8.122012 8.156022 6.069856 6.046775 8.577573 8.609378 9.706211 5.656667 2.906391 5.979763 6.037263 5.033331 1.794354 0.000000 4.095812 2.051117 6.457045 5.685929 7.206742 5.431000 4.134663 7.811342 3.282179 5.440074 4.120557 5.430703 5.983350 1.093388 5.413480 5.313176 7.645080 7.712682 6.001817 6.044178 7.596201 7.662934 8.894833 6.244481 4.029464 7.053421 7.391159 6.402482 1.777336 1.777469 0.000000 1.1994212 0.3086528 0.2567934 -9.93387 -9.93337 -9.92668 -9.88938 -9.88571 -9.88559 -9.88465 -9.87965 -9.87392 -0.97554 -0.95712 -0.82776 -0.75949 -0.72343 -0.68016 -0.67136 -0.64016 -0.61561 -0.57881 -0.54515 -0.52559 -0.51751 -0.48021 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13217 0.85951 0.93394 0.88921 0.98248 1.18430 1.31693 0.14727 0.34351 0.45081 1.13215 0.85961 0.93023 0.88653 1.35690 0.98533 1.14868 0.46728 0.14539 0.35945 1.15901 0.83144 0.80767 0.75617 0.96356 0.98997 1.20417 0.23112 0.23943 0.53824 1.17425 0.81417 0.72722 0.60008 0.86355 0.89030 0.92959 0.04832 0.13218 0.20589 1.17425 0.81430 0.72569 0.58627 0.86882 0.88969 0.92076 0.05653 0.14007 0.17350 1.17434 0.81412 0.74633 0.60392 0.81308 0.84172 0.96373 0.03947 0.11506 0.19087 1.17428 0.81394 0.76954 0.25473 0.79490 0.93831 0.86873 -0.01156 0.03639 0.16323 1.17422 0.81434 0.72692 0.67082 0.88993 0.91247 0.92094 0.15947 0.20227 0.22252 1.17431 0.81390 0.76662 0.28956 0.94344 0.79781 0.84635 -0.02488 -0.01299 0.16420 1.17428 0.81408 0.74855 0.51285 0.92936 0.91674 0.81313 0.04696 0.09849 0.25688 1.17424 0.81408 0.74241 0.53195 0.91464 0.91173 0.84666 0.23550 0.14907 0.26557 1.17438 0.81407 0.76825 0.28414 0.83336 0.93346 0.81753 -0.07291 -0.28275 0.11769 1.17425 0.81410 0.74034 0.54971 0.90972 0.91833 0.83387 0.16795 0.14810 0.24285 1.17431 0.81433 0.74885 0.66863 0.96822 0.85742 0.83278 0.18689 0.14263 0.13499 0.51652 0.27469 0.51528 0.27070 0.51904 0.28496 0.51922 0.28455 0.51887 0.28015 0.52285 0.28121 0.51523 0.26931 0.51522 0.27187 0.51606 0.26686 0.52050 0.22855 0.51557 0.24269 0.52008 0.25884 0.49849 0.20225 0.49855 0.20297 0.51778 0.25165 0.51969 0.27173 0.51790 0.25226 -1.3636 -1.6515 0.9093 2.3268 -65.9310 -76.2310 -87.9233 0.1614 2.3526 1.6802 10.7641 0.4641 -11.2282 0.1614 2.3526 1.6802 -116.4769 4.0448 0.4049 -35.6737 -21.1071 -16.6448 -2.3593 1.4477 14.1854 -1.7702 -4014.1601 -956.2608 -226.4247 100.1453 138.4037 55.3630 6.1918 10.9613 -7.4159 -832.2424 -790.7606 -227.2727 1.5321 -8.9379 -4.6636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,14,5,4,13,10,6,11,12,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31OONCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s9;s3s11;s10s12;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s13;s3;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.862556 0.000000 5.680192 4.837665 0.000000 2.418385 5.025592 7.956860 0.000000 3.814909 6.537591 9.050008 1.546751 0.000000 1.470992 4.328333 6.533943 1.530851 2.552345 0.000000 1.415535 2.504385 4.267437 3.744321 5.003506 2.463718 0.000000 4.986168 7.480625 10.455140 2.568214 1.543716 3.929894 6.296741 0.000000 2.427591 1.409530 3.745555 4.835906 6.227381 3.761310 1.428701 7.397215 0.000000 2.502209 3.762394 3.744136 4.396317 5.347297 2.890185 1.413635 6.799878 2.441854 0.000000 3.724729 2.388584 2.451667 6.133625 7.448471 4.918418 2.458099 8.697763 1.408369 2.808011 0.000000 4.279736 3.714891 1.401040 6.565485 7.693743 5.161294 2.866450 9.077860 2.468896 2.457371 1.422225 0.000000 3.784281 4.234910 2.458215 5.801724 6.737984 4.299458 2.463724 8.202826 2.829724 1.411599 2.439982 1.420515 0.000000 2.928674 1.476134 5.987456 4.682772 6.217415 4.310832 3.100661 6.976765 2.468034 4.447271 3.580342 4.821748 5.154856 0.000000 2.647910 4.974287 8.245071 1.107379 2.185802 2.163348 4.006296 2.805672 4.949297 4.807705 6.293934 6.848665 6.191095 4.317786 0.000000 2.622089 4.833748 8.132354 1.106930 2.187599 2.159577 3.956431 2.809799 4.853023 4.780993 6.180965 6.749830 6.132310 4.579243 1.779541 0.000000 4.115810 6.838902 8.981265 2.182354 1.109128 2.782609 5.150149 2.180425 6.416780 5.320822 7.547337 7.671663 6.648697 6.743751 3.099081 2.538960 0.000000 4.131004 6.937798 9.079823 2.183912 1.109329 2.783842 5.186191 2.180536 6.487853 5.341429 7.637496 7.755392 6.699212 6.569101 2.540404 3.101336 1.776480 0.000000 2.119259 4.751468 6.410597 2.188895 2.809736 1.111085 2.725256 4.247070 4.043171 2.815116 5.040271 5.100652 4.131584 5.026356 3.096315 2.529380 2.580541 3.135051 0.000000 2.123965 4.864023 6.536679 2.187693 2.825870 1.111455 2.772304 4.257133 4.130478 2.847158 5.153593 5.212663 4.206607 4.752828 2.517225 3.092282 3.161237 2.599748 1.802836 0.000000 5.134725 7.404190 10.637369 2.833635 2.197328 4.254285 6.472373 1.106066 7.458558 7.098106 8.781478 9.259976 8.484180 6.957370 3.168578 2.623586 2.543980 3.106745 4.468076 4.820394 0.000000 5.143527 7.491243 10.719021 2.831668 2.197837 4.253223 6.498384 1.106222 7.516383 7.112150 8.856179 9.327534 8.522628 6.781714 2.616635 3.169385 3.107088 2.547556 4.810560 4.469528 1.785563 0.000000 5.933602 8.519687 11.249061 3.532893 2.202297 4.748229 7.183269 1.105247 8.354839 7.542477 9.615213 9.894127 8.925301 8.049488 3.821181 3.826312 2.527939 2.525173 4.935541 4.950192 1.787240 1.787258 0.000000 2.770857 4.671647 4.614644 4.080088 4.750748 2.562064 2.179041 6.268638 3.440584 1.094169 3.901994 3.437318 2.159283 5.189258 4.601033 4.619032 4.643508 4.621798 2.336255 2.299577 6.670549 6.654879 6.895815 0.000000 4.572042 2.546179 2.714998 6.977935 8.359967 5.867471 3.433364 9.535247 2.145323 3.902960 1.095543 2.199314 3.446162 3.752485 7.066369 6.934714 8.491836 8.597286 6.027756 6.152421 9.555166 9.645684 10.493521 4.997074 0.000000 4.670906 5.331022 2.706671 6.465384 7.216983 4.935568 3.449283 8.731632 3.925972 2.173083 3.439701 2.186105 1.096320 6.228173 6.917305 6.871544 7.035624 7.076142 4.641766 4.704212 9.077889 9.108870 9.356119 2.474407 4.365943 0.000000 6.276103 5.754601 1.014823 8.438116 9.409743 6.957453 4.869063 10.868842 4.571545 4.079976 3.373544 2.108687 2.677800 6.871455 8.783173 8.681833 9.274688 9.365640 6.746511 6.864230 11.105323 11.180258 11.594586 4.776361 3.726398 2.496010 0.000000 6.244447 4.932126 1.014828 8.596833 9.777253 7.237877 4.861890 11.132248 4.069114 4.562857 2.667194 2.109356 3.378173 6.112812 8.830248 8.696657 9.744045 9.860038 7.164970 7.307605 11.259186 11.357643 11.973973 5.505923 2.500747 3.717803 1.743706 0.000000 2.253038 2.136574 6.487554 3.645780 5.172865 3.474201 2.908403 5.883900 2.800683 4.273470 4.122203 5.201213 5.242708 1.102007 3.232157 3.575402 5.758359 5.552303 4.288211 3.970921 5.888862 5.680770 6.958576 4.818029 4.520895 6.272669 7.293954 6.757201 0.000000 3.420659 2.132360 5.871976 5.208572 6.686461 4.728206 3.394774 7.494668 2.760212 4.571853 3.640964 4.789685 5.157984 1.108009 4.720811 5.306939 7.285431 6.870427 5.528333 4.927459 7.612350 7.208731 8.536794 5.321279 3.778622 6.184709 6.730133 5.982518 1.809199 0.000000 3.849778 2.055471 6.740918 5.359088 6.891917 5.195209 4.103976 7.477023 3.340908 5.472556 4.324407 5.664126 6.127979 1.101202 4.949935 5.087521 7.433705 7.340695 5.882592 5.729293 7.333638 7.232612 8.574604 6.229123 4.269293 7.215778 7.675594 6.738444 1.812953 1.806773 0.000000 1.2880065 0.2897620 0.2405614 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6290 LenP2D= 20624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.96D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.409513608508 -633.506895073288 -0.097381464780 -633.682620531349 -0.175725458060 -633.685919170360 -0.003298639011 -633.695044632406 -0.009125462046 -633.695698851886 -0.000654219481 -633.695722914467 -0.000024062580 -633.695725796642 -0.000002882176 -633.695613166587 0.000112630055 -633.695613427420 -0.000000260833 -633.695613419785 0.000000007635 -633.695613495841 -0.000000076056 -633.695613499418 -0.000000003577 -633.695613499534 -0.000000000116 -633.695613499579 -0.000000000045 -633.695613500 15 6.315119137024e+02 -3.248388431093e+03 1.098224432018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.36494915e-01 -6.49758468e-01 3.57762193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005429086 0.035895385 -0.000488954 0.013398193 0.020894531 -0.030114176 0.007275071 0.003080250 0.001226289 -0.002628350 0.002619419 0.003091643 -0.000807347 0.002344384 0.000446453 0.021714136 -0.005516632 -0.002069574 0.011478894 -0.015344559 0.007886034 0.005510802 -0.001860290 -0.000922406 -0.015297432 -0.006369909 0.002829985 -0.013841275 -0.015515740 0.000912533 -0.003479685 0.008542898 -0.001877916 -0.031526793 -0.012209835 -0.006816780 0.006203234 -0.012289239 0.005561119 0.000905024 0.009511249 0.010498337 0.002038178 0.004021288 0.005218803 -0.002091135 0.001906884 -0.005917610 -0.002908024 -0.006485716 -0.004414689 0.000422337 -0.004972525 0.006699216 -0.005265134 -0.006455475 -0.003496633 0.002463682 -0.007903093 0.007049645 -0.000260526 0.003859425 -0.005997282 0.002635175 0.005493359 0.003950276 0.007190491 -0.003023513 -0.001439030 0.006048823 -0.000575976 0.001523276 -0.001985930 0.005035430 -0.002479549 -0.003006483 -0.005720941 0.000817108 -0.002734916 -0.002188613 -0.000221754 -0.003532071 -0.000066307 -0.001141654 0.003630045 -0.001297968 0.008567352 -0.009135634 0.000913990 0.005338262 0.002157565 0.003677839 -0.004218322 0.035895385 0.008858439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -633.714323324031 -633.714359604101 -0.000036280070 -633.714359430201 0.000000173899 -633.714359753027 -0.000000322826 -633.714359762590 -0.000000009563 -633.714359764657 -0.000000002066 -633.714359764875 -0.000000000219 -633.714359764881 -0.000000000006 -633.714359764882 0.000000000000 -633.714359765 9 6.305197087533e+02 -3.217890587353e+03 1.083602518154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 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 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 -18.776691 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0.446917 0.455599 0.470182 0.473394 0.480180 0.486362 0.512474 0.533942 0.543495 0.553033 0.619475 0.623557 0.636446 0.656833 0.667350 0.716038 0.738733 0.774742 0.811595 0.829898 0.854332 0.869434 0.883116 0.902642 0.922108 0.935959 0.938000 0.951326 0.974842 0.989290 1.001898 1.012877 1.021387 1.050802 1.053172 1.079132 1.087079 1.095186 1.108578 1.129961 1.138397 1.146947 1.158010 1.174818 1.192896 1.240828 1.256421 1.290954 1.323500 1.395849 1.435327 1.475715 1.758833 1.829923 22.284043 22.494058 22.536801 22.552247 22.578063 22.601027 22.639966 22.662923 22.669752 22.712620 22.793751 31.504304 41.574171 41.584629 29.116249 29.117402 22.047384 15.958849 15.956443 15.956121 15.957847 15.958587 15.959138 15.954917 15.957099 15.955071 15.953910 15.957729 2.473358 2.586110 1.845751 1.629286 1.412813 1.648213 1.589009 1.707175 1.634604 1.511091 1.466593 1.626170 1.307907 1.406447 1.373681 1.773125 0.920227 1.548588 1.409363 1.092005 1.193464 1.155512 1.323491 1.253685 1.343299 1.279537 1.194763 1.137528 1.431079 1.514858 1.255522 1.332426 1.326964 1.663200 1.953262 2.049856 1.576827 1.770894 1.735428 1.479836 1.768403 1.974929 1.437179 1.696348 1.149501 1.100800 1.229073 1.239711 1.636971 1.238004 1.310439 1.272906 1.327033 1.304302 1.324120 1.299830 1.716694 0.861768 1.204951 1.287930 1.645875 1.254341 1.189597 1.558034 1.869692 1.304177 1.616604 1.303995 1.972978 1.391295 1.244698 1.386541 1.572266 1.146718 1.331798 1.248706 1.197831 1.811781 1.840779 1.472727 1.460867 1.649416 1.577647 1.797575 1.526996 1.731267 2.116078 2.083236 1.738540 2.148998 1.723512 2.238689 2.101305 2.519451 2.222698 1.609806 1.743593 2.284700 2.451735 1.989151 2.056291 1.553987 3.015490 1.982989 2.853019 2.009555 2.447557 2.111671 2.450278 2.570634 2.652911 2.713248 2.974285 2.867633 2.776451 2.985166 3.154018 2.919892 2.897254 2.871060 3.034072 3.024702 2.866416 2.896939 2.431796 2.898374 2.738087 2.597727 2.719693 2.656267 2.649007 2.552189 2.659391 2.726006 2.653458 2.636296 2.732177 2.698197 2.906529 2.701642 2.846841 3.180224 3.020994 3.117140 5.413970 5.386031 57.409931 57.411387 57.392650 57.406803 57.404783 57.406927 57.388263 57.394801 57.375454 57.397392 57.382488 80.071020 105.842087 105.841110 6.305197087532D+02 PT1889.300S 2017-05-27T02:02:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.240142 -0.271545 -0.720800 -0.385554 -0.349885 -0.302652 0.197524 -0.693894 0.241682 -0.311314 -0.585845 0.612775 -0.499217 -0.529052 0.208793 0.214023 0.195995 0.196224 0.200976 0.195944 0.215454 0.212915 0.217077 0.250955 0.241741 0.221082 0.299268 0.298482 0.230567 0.208581 0.229842 0.00000 -9.94236 -9.93773 -9.92233 -9.89726 -9.89551 -9.89355 -9.88847 -9.88554 -9.88408 -0.95410 -0.93213 -0.82704 -0.74936 -0.72161 -0.67014 -0.66635 -0.63590 -0.60712 -0.57664 -0.53974 -0.52577 -0.51995 -0.47120 -0.46847 -0.45239 -0.43324 -0.41421 -0.40584 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1.39585 1.43533 1.47571 1.75883 1.82992 22.28404 22.49406 22.53680 22.55225 22.57806 22.60103 22.63997 22.66292 22.66975 22.71262 22.79375 31.50430 41.57417 41.58463 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 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 -18.77669 -18.76332 -13.99548 -9.94591 -9.94549 -9.94236 -9.93773 -9.92233 -9.89726 -9.89551 -9.89355 -9.88847 -9.88554 -9.88408 -0.95410 -0.93213 -0.82704 -0.74936 -0.72161 -0.67014 -0.66635 -0.63590 -0.60712 -0.57664 -0.53974 -0.52577 -0.51995 -0.47120 -0.46847 -0.45239 -0.43324 -0.41421 -0.40584 -0.39059 -0.38396 -0.38233 -0.37250 -0.36421 -0.35488 -0.34092 -0.33500 -0.32039 -0.31673 -0.30364 -0.29423 -0.29107 -0.28426 -0.27855 -0.26381 -0.22623 -0.22381 -0.18566 -0.14758 -0.02071 0.00424 0.04407 0.06526 0.07517 0.08568 0.08804 0.10432 0.11386 0.12407 0.12583 0.13872 0.14136 0.14880 0.15187 0.16805 0.17305 0.17469 0.17616 0.18388 0.18594 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85937 0.94083 0.91433 0.95777 1.15229 1.32135 0.17890 0.36070 0.46938 1.13232 0.85942 0.94152 0.90816 1.25772 0.99749 1.17336 0.40330 0.21703 0.40715 1.15901 0.83145 0.80815 0.75475 0.94838 0.98290 1.22666 0.20244 0.23049 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0.27626 0.51066 0.27825 0.51121 0.27171 0.51762 0.24130 0.51096 0.24798 0.51556 0.27135 0.49667 0.20262 0.49624 0.20075 0.50904 0.23046 0.51296 0.28000 0.51473 0.26123 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.287245 -0.297455 -0.710748 -0.385564 -0.341040 -0.279681 0.245670 -0.687303 0.206467 -0.294962 -0.557843 0.560930 -0.475949 -0.524947 0.202879 0.212347 0.194503 0.192423 0.200756 0.194913 0.213130 0.211087 0.217081 0.241085 0.241067 0.213099 0.300710 0.303012 0.260502 0.207038 0.224038 0.00000 6.55704540e-02 -7.40977415e-01 5.47191558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1667 -1.8834 1.3908 2.3472 -63.9851 -77.3501 -89.6449 4.7726 -0.3198 2.2286 13.0083 -0.3568 -12.6515 4.7726 -0.3198 2.2286 -111.7896 -1.4257 10.4898 -18.8131 -32.6368 -2.5127 10.5798 3.8032 15.2384 -0.3775 -4100.9334 -971.9718 -154.2324 35.2189 41.4725 -15.1088 20.4323 -6.4782 20.8671 -896.4059 -861.8465 -219.7093 -1.3263 -20.7525 -40.9847 0 -633.7143598 5.95E-9 2.064E-5 9.6713582,-0.2652471,-9.4061111,3.5483403,-0.2377789,1.6569232 C01 [X(C11H17N1O2)] 0.0655705 -0.7409774 0.5471916 @ -0.000061614 -0.000023387 -0.000010063 -0.000020558 -0.000056626 -0.000042001 -0.000052788 -0.000011972 -0.000001868 -0.000000438 -0.000009779 -0.000004637 -0.000003989 -0.000015857 -0.000005159 0.000014420 -0.000031684 0.000010770 0.000023884 0.000071729 0.000001279 -0.000000954 -0.000001028 -0.000000113 0.000017408 0.000010739 -0.000001150 0.000024263 0.000000678 -0.000006695 -0.000021950 -0.000014798 0.000001531 0.000040756 0.000040877 0.000015302 -0.000026960 -0.000012584 -0.000011235 0.000044808 0.000049033 0.000082726 -0.000000663 0.000000103 -0.000003729 0.000003456 -0.000003358 -0.000000137 -0.000000380 -0.000001857 -0.000002266 -0.000002121 -0.000002038 -0.000005165 -0.000001349 0.000012923 -0.000002175 -0.000002082 0.000004225 -0.000007309 -0.000000113 -0.000005518 -0.000002311 0.000003607 -0.000013125 -0.000002796 0.000001458 -0.000008739 -0.000009319 -0.000009100 -0.000006147 0.000006038 0.000000381 0.000003902 0.000007430 0.000003572 0.000006626 0.000003266 0.000008897 0.000009210 0.000000559 0.000008853 0.000015249 0.000001429 -0.000000965 -0.000002223 -0.000010318 0.000005536 -0.000004672 -0.000008235 0.000004725 0.000000100 0.000006350 178.12319999999994 AuxInfo=1/0/N:8,14,5,4,13,10,6,11,12,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31OONCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s9;s3s11;s10s12;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s13;s3;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000059824 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:8,14,5,4,13,10,6,11,12,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31OONCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s9;s3s11;s10s12;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s13;s3;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4018.inp" -scrdir="/scratch/" chk=000059824-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 000059824 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000047 0.043414 0.014439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.333222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.0540151033 174 404 174 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,14,5,4,13,10,6,11,12,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31OONCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s9;s3s11;s10s12;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s13;s3;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.862556 0.000000 5.680192 4.837665 0.000000 2.418385 5.025592 7.956860 0.000000 3.814909 6.537591 9.050008 1.546751 0.000000 1.470992 4.328333 6.533943 1.530851 2.552345 0.000000 1.415534 2.504385 4.267437 3.744320 5.003506 2.463718 0.000000 4.986168 7.480624 10.455139 2.568214 1.543715 3.929893 6.296740 0.000000 2.427590 1.409531 3.745555 4.835905 6.227380 3.761311 1.428701 7.397215 0.000000 2.502209 3.762394 3.744136 4.396316 5.347297 2.890186 1.413635 6.799878 2.441854 0.000000 3.724728 2.388585 2.451666 6.133624 7.448471 4.918418 2.458099 8.697762 1.408369 2.808011 0.000000 4.279735 3.714891 1.401040 6.565484 7.693743 5.161294 2.866450 9.077859 2.468895 2.457370 1.422224 0.000000 3.784281 4.234911 2.458214 5.801724 6.737984 4.299459 2.463724 8.202826 2.829724 1.411599 2.439982 1.420515 0.000000 2.928675 1.476133 5.987456 4.682772 6.217416 4.310833 3.100661 6.976765 2.468034 4.447272 3.580342 4.821747 5.154856 0.000000 2.647910 4.974286 8.245070 1.107380 2.185802 2.163349 4.006296 2.805672 4.949296 4.807705 6.293934 6.848665 6.191095 4.317786 0.000000 2.622089 4.833748 8.132354 1.106930 2.187599 2.159578 3.956432 2.809799 4.853023 4.780993 6.180965 6.749830 6.132311 4.579243 1.779541 0.000000 4.115810 6.838901 8.981264 2.182354 1.109128 2.782608 5.150149 2.180426 6.416779 5.320821 7.547337 7.671662 6.648697 6.743751 3.099081 2.538961 0.000000 4.131004 6.937798 9.079823 2.183912 1.109328 2.783842 5.186191 2.180536 6.487853 5.341429 7.637496 7.755391 6.699213 6.569101 2.540405 3.101336 1.776480 0.000000 2.119259 4.751468 6.410597 2.188895 2.809736 1.111084 2.725256 4.247070 4.043171 2.815117 5.040271 5.100652 4.131584 5.026356 3.096315 2.529380 2.580540 3.135050 0.000000 2.123965 4.864023 6.536679 2.187694 2.825871 1.111456 2.772303 4.257133 4.130477 2.847157 5.153593 5.212663 4.206607 4.752828 2.517225 3.092283 3.161237 2.599749 1.802836 0.000000 5.134725 7.404190 10.637369 2.833635 2.197328 4.254285 6.472374 1.106066 7.458558 7.098107 8.781478 9.259975 8.484181 6.957370 3.168579 2.623587 2.543981 3.106745 4.468076 4.820395 0.000000 5.143527 7.491243 10.719021 2.831668 2.197836 4.253222 6.498383 1.106222 7.516382 7.112150 8.856178 9.327533 8.522628 6.781714 2.616635 3.169385 3.107088 2.547556 4.810559 4.469528 1.785563 0.000000 5.933602 8.519686 11.249060 3.532892 2.202296 4.748228 7.183269 1.105247 8.354839 7.542476 9.615212 9.894126 8.925301 8.049488 3.821181 3.826312 2.527940 2.525173 4.935540 4.950192 1.787240 1.787257 0.000000 2.770857 4.671648 4.614643 4.080088 4.750749 2.562064 2.179042 6.268638 3.440584 1.094169 3.901994 3.437317 2.159283 5.189258 4.601034 4.619032 4.643508 4.621798 2.336256 2.299577 6.670550 6.654879 6.895814 0.000000 4.572042 2.546180 2.714998 6.977935 8.359967 5.867471 3.433364 9.535246 2.145324 3.902960 1.095544 2.199313 3.446162 3.752485 7.066369 6.934714 8.491836 8.597286 6.027757 6.152421 9.555166 9.645684 10.493521 4.997074 0.000000 4.670905 5.331022 2.706671 6.465384 7.216983 4.935568 3.449283 8.731631 3.925971 2.173083 3.439701 2.186105 1.096320 6.228173 6.917305 6.871544 7.035623 7.076142 4.641766 4.704212 9.077890 9.108869 9.356119 2.474407 4.365943 0.000000 6.276103 5.754602 1.014823 8.438116 9.409743 6.957453 4.869064 10.868842 4.571545 4.079977 3.373544 2.108688 2.677800 6.871455 8.783173 8.681834 9.274688 9.365640 6.746512 6.864230 11.105324 11.180258 11.594586 4.776362 3.726398 2.496011 0.000000 6.244447 4.932126 1.014828 8.596833 9.777254 7.237878 4.861891 11.132248 4.069114 4.562858 2.667194 2.109356 3.378173 6.112812 8.830248 8.696658 9.744045 9.860038 7.164971 7.307605 11.259186 11.357643 11.973973 5.505924 2.500746 3.717804 1.743707 0.000000 2.253038 2.136574 6.487554 3.645779 5.172865 3.474201 2.908403 5.883899 2.800683 4.273470 4.122203 5.201212 5.242708 1.102007 3.232156 3.575402 5.758358 5.552302 4.288211 3.970921 5.888862 5.680769 6.958575 4.818029 4.520895 6.272668 7.293954 6.757201 0.000000 3.420659 2.132359 5.871976 5.208571 6.686462 4.728207 3.394774 7.494667 2.760213 4.571853 3.640964 4.789684 5.157984 1.108008 4.720811 5.306939 7.285431 6.870427 5.528333 4.927459 7.612350 7.208731 8.536794 5.321279 3.778622 6.184709 6.730133 5.982518 1.809199 0.000000 3.849778 2.055470 6.740918 5.359088 6.891917 5.195209 4.103975 7.477022 3.340907 5.472556 4.324407 5.664125 6.127979 1.101202 4.949935 5.087521 7.433704 7.340695 5.882592 5.729293 7.333638 7.232612 8.574603 6.229123 4.269293 7.215778 7.675594 6.738443 1.812953 1.806773 0.000000 C11H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,14,5,4,13,10,6,11,12,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31OONCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s9;s3s11;s10s12;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s13;s3;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2880064 0.2897620 0.2405615 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= 7021 NPrTT= 35325 LenC2= 6290 LenP2D= 20624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.96D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.448043046087 -633.531324876401 -0.083281830314 -633.690369909954 -0.159045033553 -633.696195521456 -0.005825611502 -633.713482000827 -0.017286479371 -633.714325543452 -0.000843542625 -633.714367834738 -0.000042291286 -633.714374939593 -0.000007104855 -633.714417241359 -0.000042301766 -633.714417173835 0.000000067524 -633.714417433865 -0.000000260030 -633.714417491674 -0.000000057809 -633.714417496609 -0.000000004935 -633.714417496778 -0.000000000170 -633.714417496822 -0.000000000043 -633.714417496825 -0.000000000003 -633.714417497 16 6.305193708568e+02 -3.217890095330e+03 1.083602291873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596644. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.68D-15 1.04D-09 XBig12= 3.13D+02 1.27D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 1.08D+02 2.36D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 3.84D-01 6.66D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 2.44D-04 2.26D-03. 49 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 1.30D-08 9.73D-06. 3 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 9.24D-13 8.42D-08. 2 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 5.81D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 426 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.619 12.366 143.937 3.276 -3.670 80.485 306.239 25.661 272.405 8.661 -17.187 130.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1390.800S 2017-05-27T02:08:43.000+02:00 -18.77670 -18.76332 -13.99548 -9.94591 -9.94549 -9.94237 -9.93773 -9.92233 -9.89727 -9.89552 -9.89356 -9.88847 -9.88554 -9.88408 -0.95410 -0.93213 -0.82704 -0.74937 -0.72161 -0.67014 -0.66635 -0.63590 -0.60712 -0.57664 -0.53975 -0.52577 -0.51995 -0.47121 -0.46848 -0.45239 -0.43325 -0.41421 -0.40584 -0.39059 -0.38396 -0.38233 -0.37250 -0.36421 -0.35488 -0.34092 -0.33500 -0.32040 -0.31674 -0.30364 -0.29423 -0.29107 -0.28426 -0.27856 -0.26381 -0.22623 -0.22381 -0.18567 -0.14758 -0.02071 0.00424 0.04405 0.06526 0.07517 0.08567 0.08803 0.10431 0.11386 0.12407 0.12581 0.13871 0.14135 0.14880 0.15187 0.16804 0.17304 0.17469 0.17615 0.18388 0.18594 0.19051 0.19397 0.20356 0.21358 0.22871 0.23559 0.23805 0.24134 0.24764 0.26455 0.27043 0.27512 0.28632 0.29337 0.29705 0.30334 0.30799 0.32191 0.32842 0.32923 0.34261 0.35411 0.36247 0.36942 0.37333 0.38605 0.40490 0.40559 0.41665 0.42086 0.42513 0.43969 0.44689 0.45559 0.47017 0.47339 0.48016 0.48634 0.51246 0.53394 0.54349 0.55302 0.61947 0.62356 0.63644 0.65684 0.66733 0.71602 0.73874 0.77474 0.81159 0.82989 0.85433 0.86943 0.88312 0.90265 0.92211 0.93595 0.93801 0.95133 0.97483 0.98929 1.00190 1.01289 1.02138 1.05080 1.05318 1.07913 1.08707 1.09518 1.10858 1.12996 1.13840 1.14696 1.15800 1.17482 1.19290 1.24082 1.25641 1.29095 1.32351 1.39585 1.43533 1.47572 1.75883 1.82992 22.28404 22.49405 22.53680 22.55224 22.57806 22.60102 22.63996 22.66292 22.66974 22.71261 22.79375 31.50430 41.57417 41.58462 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.287224 -0.297434 -0.710776 -0.385683 -0.341080 -0.279723 0.245546 -0.687307 0.206525 -0.294956 -0.557906 0.560978 -0.475924 -0.524990 0.202923 0.212379 0.194519 0.192435 0.200789 0.194934 0.213134 0.211091 0.217087 0.241116 0.241088 0.213095 0.300719 0.303016 0.260539 0.207047 0.224039 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 C C C C C C C C C C C -0.287224 -0.297434 -0.107041 0.029620 0.045875 0.116000 0.245546 -0.045994 0.206525 -0.053839 -0.316818 0.560978 -0.262829 0.166635 0.00000 2.90468413e-02 -7.63643848e-01 5.18588293e-01 1.93618530e+02 1.23662644e+01 1.43937269e+02 3.27599041e+00 -3.66991032e+00 8.04845299e+01 -8.5814 -0.0004 0.0002 0.0005 4.2608 12.2995 31.5220 57.9433 65.7301 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3304 57.8659 65.7235 66.7383 97.4976 122.5886 143.4093 154.8270 185.4985 201.3919 222.7685 230.4055 285.7888 292.8117 323.9233 328.9377 353.0970 374.6074 425.7089 457.9993 486.4283 506.7057 598.1362 636.2958 707.8469 718.7514 744.6043 753.9399 781.8815 819.1666 859.0643 895.1150 896.6248 904.3231 942.4383 972.8375 988.8797 1035.7039 1043.3644 1083.9070 1110.3572 1113.1562 1124.4266 1145.1128 1157.1214 1177.2516 1205.6471 1213.2212 1262.8332 1274.0836 1279.5920 1285.5085 1329.0722 1348.2166 1368.9901 1389.3657 1394.5695 1420.4172 1450.7078 1456.1621 1469.8776 1473.6753 1477.3707 1482.7912 1483.4530 1490.7689 1506.2044 1580.5098 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