Gaussian 09 GINC-KIMIK2019 CBGUSER 000205828 EM64L-G09RevD.01 15-Nov-2017 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 140.09839999999997 0 1 AuxInfo=1/0/N:10,9,7,6,5,11,8,4,3,2,1/CRV:6.2,7.3,9.1,11.1/rA:25O1NN1CCCCC3CCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3413.inp" -scrdir="/scratch/" chk=000205828.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 000205828 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 8 24 25 11 5 6 8 11 7 12 13 9 14 15 10 16 17 18 19 20 21 22 23 1.2156 1.3933 1.0013 1.0094 1.1541 1.5493 1.5521 1.5501 1.4705 1.5349 1.1101 1.1062 1.5233 1.1107 1.1069 1.5256 1.1103 1.1087 1.0968 1.0973 1.0995 1.0965 1.0955 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 24 5 5 5 6 6 8 4 4 4 7 7 12 4 4 4 9 9 14 5 5 5 10 10 16 1 1 2 6 6 6 18 18 19 7 7 7 21 21 22 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 24 25 25 6 8 11 8 11 11 7 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 2 4 4 18 19 20 19 20 20 21 22 23 22 23 23 123.9661 119.3011 116.7298 110.1812 110.3872 108.7468 110.3886 108.4365 108.6449 113.0694 108.9706 109.9329 109.3679 109.8022 105.4077 112.9227 108.7994 109.7918 109.5485 109.9689 105.5371 111.3086 110.0834 110.4283 109.6938 109.7711 105.3885 119.6043 124.0523 116.3432 111.1495 112.3953 111.9442 107.2835 106.9794 106.7757 111.8189 112.0323 110.8498 107.6116 107.0332 107.2362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 3 3 11 11 4 4 16 16 -1 -2 180.188 estimate D2E/DX2|estimate D2E/DX2 178.2461 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 24 24 25 25 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 2 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 1 4 1 4 7 12 13 7 12 13 7 12 13 9 14 15 9 14 15 9 14 15 1 2 1 2 1 2 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 179.5412 -0.3045 0.1917 -179.6541 176.9068 -61.252 53.8043 54.727 176.5682 -68.3755 -64.3712 57.47 172.5263 -175.8917 62.2565 -52.7817 -53.7128 -175.5646 69.3972 65.1965 -56.6553 -171.6935 -117.9389 61.8993 120.0035 -60.1583 1.2212 -178.9407 178.6245 56.7708 -59.1853 57.0067 -64.8471 179.1968 -58.2007 179.9456 63.9895 -176.8969 62.8408 -57.3298 -55.4678 -175.7301 64.0992 60.0915 -60.1708 179.6586 -60.6013 60.3028 -179.9495 61.4783 -177.6176 -57.8699 176.8293 -62.2667 57.481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4298 LenP2D= 15140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.44D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00231 0.00299 0.00373 0.00424 0.00447 0.01729 0.01770 0.03200 0.03585 0.03596 0.03899 0.04703 0.04791 0.04819 0.04845 0.05513 0.05533 0.05551 0.05623 0.06410 0.06844 0.07506 0.08169 0.08248 0.08568 0.08686 0.12128 0.12459 0.12549 0.15164 0.15783 0.15998 0.16000 0.16001 0.16001 0.16047 0.16182 0.17564 0.19200 0.21853 0.22110 0.22293 0.22543 0.25212 0.27484 0.27559 0.28546 0.29395 0.29918 0.32010 0.32545 0.32590 0.32692 0.32929 0.33020 0.33068 0.33754 0.33982 0.34036 0.34069 0.34151 0.34344 0.35545 0.44965 0.46179 0.47707 0.80021 1.22882 RFO step: Lambda=-7.89481796D-08. 1 2 0.00086408 0.00000085 0.00000064 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.38257 2.61839 1.92370 1.92717 2.25250 2.97114 2.97450 2.95375 2.79946 2.91689 2.09379 2.09689 2.91204 2.09152 2.09476 2.91685 2.09127 2.09285 2.08734 2.08766 2.08660 2.09043 2.09156 2.08746 2.14844 2.05713 2.07761 1.91727 1.93199 1.89691 1.93037 1.89207 1.89431 2.00380 1.88030 1.89129 1.91224 1.91389 1.85640 1.99577 1.87638 1.88771 1.91962 1.92152 1.85719 1.95351 1.90742 1.91566 1.91457 1.91349 1.85667 2.12651 2.15647 2.00020 1.92615 1.94688 1.93865 1.88426 1.88420 1.88144 1.94052 1.94359 1.93704 1.88086 1.87941 1.87962 3.14439 3.07158 3.14037 -0.00362 0.00144 3.14063 3.13242 -1.01532 0.98651 0.99557 3.13102 -1.15034 -1.08330 1.05215 3.05398 -3.11956 1.02696 -0.97200 -0.98175 -3.11842 1.16580 1.09317 -1.04349 -3.04246 -2.08079 1.06326 2.07322 -1.06592 -0.00034 -3.13948 3.12724 1.00279 -1.02713 1.00914 -1.11531 3.13796 -1.02221 3.13652 1.10661 -3.12395 1.06466 -1.03481 -1.01101 -3.10559 1.07813 1.03007 -1.06451 3.11921 -1.04859 1.04918 -3.14014 1.07175 -3.11366 -1.01980 3.10454 -1.08088 1.01299 -0.00007 0.00000 0.00000 0.00003 0.00016 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00016 0.00001 -0.00012 0.00004 -0.00008 0.00008 -0.00025 -0.00023 -0.00022 -0.00025 -0.00023 -0.00022 -0.00027 -0.00025 -0.00024 0.00029 0.00026 0.00026 0.00030 0.00028 0.00027 0.00031 0.00029 0.00028 0.00002 -0.00015 0.00002 -0.00014 0.00002 -0.00014 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00004 0.00003 0.00002 0.00005 0.00004 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00008 0.00002 0.00001 0.00005 0.00008 -0.00009 0.00002 -0.00011 0.00000 -0.00003 0.00002 0.00003 -0.00009 0.00002 -0.00001 -0.00008 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00005 -0.00004 -0.00001 0.00002 0.00032 -0.00006 -0.00040 0.00004 0.00008 0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00007 -0.00001 -0.00005 -0.00013 0.00004 0.00000 0.00016 0.00000 -0.00006 0.00004 0.00000 -0.00001 0.00003 -0.00004 0.00023 -0.00018 -0.00006 0.00011 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00017 -0.00067 -0.00096 -0.00007 -0.00036 0.00011 0.00010 0.00003 0.00039 0.00038 0.00031 0.00013 0.00012 0.00005 -0.00054 -0.00055 -0.00065 -0.00039 -0.00040 -0.00050 -0.00050 -0.00051 -0.00061 -0.00189 -0.00159 -0.00185 -0.00155 -0.00171 -0.00141 0.00011 0.00015 0.00013 0.00012 0.00016 0.00014 0.00020 0.00024 0.00022 -0.00023 -0.00026 -0.00028 -0.00027 -0.00029 -0.00031 -0.00005 -0.00008 -0.00010 0.00018 0.00020 0.00020 0.00011 0.00012 0.00013 0.00013 0.00015 0.00015 -0.00010 0.00003 0.00001 0.00007 0.00010 -0.00011 0.00000 -0.00007 0.00001 -0.00004 0.00003 0.00003 -0.00011 0.00003 -0.00001 -0.00009 0.00003 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00004 0.00005 -0.00003 -0.00002 0.00000 0.00034 -0.00007 -0.00040 0.00003 0.00010 0.00001 0.00000 0.00004 0.00000 0.00002 -0.00007 -0.00002 -0.00004 -0.00014 0.00006 -0.00002 0.00016 -0.00001 -0.00007 0.00005 0.00001 -0.00001 0.00003 -0.00007 0.00026 -0.00019 -0.00007 0.00013 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00012 0.00019 -0.00079 -0.00092 -0.00015 -0.00028 -0.00013 -0.00013 -0.00019 0.00014 0.00015 0.00009 -0.00013 -0.00013 -0.00019 -0.00025 -0.00029 -0.00039 -0.00009 -0.00012 -0.00023 -0.00019 -0.00022 -0.00033 -0.00187 -0.00173 -0.00183 -0.00170 -0.00169 -0.00156 0.00013 0.00018 0.00015 0.00013 0.00017 0.00015 0.00020 0.00024 0.00022 -0.00022 -0.00025 -0.00027 -0.00023 -0.00026 -0.00029 -0.00001 -0.00004 -0.00006 0.00018 0.00021 0.00021 0.00010 0.00012 0.00012 0.00013 0.00015 0.00016 2.38247 2.61842 1.92372 1.92724 2.25260 2.97103 2.97451 2.95367 2.79947 2.91685 2.09381 2.09692 2.91193 2.09154 2.09475 2.91676 2.09130 2.09290 2.08738 2.08771 2.08663 2.09047 2.09160 2.08750 2.14849 2.05710 2.07759 1.91727 1.93233 1.89685 1.92997 1.89210 1.89441 2.00381 1.88031 1.89132 1.91223 1.91391 1.85633 1.99575 1.87634 1.88758 1.91968 1.92150 1.85736 1.95350 1.90735 1.91571 1.91458 1.91349 1.85669 2.12644 2.15673 2.00002 1.92608 1.94701 1.93862 1.88425 1.88421 1.88141 1.94053 1.94364 1.93701 1.88084 1.87940 1.87962 3.14452 3.07177 3.13958 -0.00454 0.00129 3.14035 3.13228 -1.01545 0.98632 0.99572 3.13116 -1.15025 -1.08343 1.05202 3.05379 -3.11981 1.02668 -0.97240 -0.98184 -3.11854 1.16557 1.09298 -1.04372 -3.04279 -2.08265 1.06153 2.07139 -1.06762 -0.00203 -3.14104 3.12738 1.00296 -1.02697 1.00927 -1.11514 3.13810 -1.02201 3.13676 1.10683 -3.12417 1.06441 -1.03508 -1.01124 -3.10585 1.07784 1.03006 -1.06455 3.11915 -1.04841 1.04939 -3.13993 1.07185 -3.11354 -1.01968 3.10467 -1.08072 1.01315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000020 0.006631 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037659e-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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 8 24 25 11 5 6 8 11 7 12 13 9 14 15 10 16 17 18 19 20 21 22 23 1.2608 1.3856 1.018 1.0198 1.192 1.5723 1.574 1.5631 1.4814 1.5436 1.108 1.1096 1.541 1.1068 1.1085 1.5435 1.1067 1.1075 1.1046 1.1047 1.1042 1.1062 1.1068 1.1046 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 24 5 5 5 6 6 8 4 4 4 7 7 12 4 4 4 9 9 14 5 5 5 10 10 16 1 1 2 6 6 6 18 18 19 7 7 7 21 21 22 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 3 11 4 16 -1 180.1605 -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 24 24 25 25 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 2 2 2 2 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 1 4 1 4 7 12 13 7 12 13 7 12 13 9 14 15 9 14 15 9 14 15 1 2 1 2 1 2 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 179.9302 -0.2076 0.0827 179.9449 179.4744 -58.1736 56.5228 57.0421 179.3942 -65.9095 -62.0683 60.2837 174.9801 -178.7375 58.8407 -55.6918 -56.2503 -178.6721 66.7955 62.634 -59.7878 -174.3202 -119.2202 60.9203 118.7867 -61.0728 -0.0197 -179.8792 179.1779 57.4554 -58.85 57.8196 -63.9028 179.7917 -58.5681 179.7095 63.404 -178.9891 61.0004 -59.29 -57.9266 -177.9371 61.7725 59.0187 -60.9918 178.7178 -60.0799 60.1136 -179.9169 61.4068 -178.3997 -58.4302 177.8769 -61.9296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:10,9,7,6,5,11,8,4,3,2,1/CRV:6.2,7.3,9.1,11.1/rA:25O1NN1CCCCC3CCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256679 0.000000 3.432724 4.807262 0.000000 2.447661 2.502244 2.624296 0.000000 3.488558 3.048605 3.443125 1.549300 0.000000 3.504030 3.034388 3.437250 1.552126 2.543349 0.000000 3.558435 3.556627 3.756295 2.572931 1.534921 3.929504 0.000000 1.215625 1.393335 3.463116 1.550149 2.544913 2.547256 2.995983 0.000000 3.573357 3.505692 3.751790 2.563471 3.916014 1.523315 5.131029 2.979694 0.000000 5.037656 4.714858 5.033250 3.920865 2.526925 5.069152 1.525606 4.419840 6.419693 0.000000 2.728553 3.733842 1.154064 1.470528 2.455037 2.452592 3.018974 2.454173 3.014490 4.390788 0.000000 4.396265 4.076749 3.455026 2.179663 1.110123 2.781102 2.172217 3.501767 4.219839 2.744987 2.673327 0.000000 3.965583 2.827642 4.471996 2.189224 1.106240 2.734128 2.174907 2.857010 4.150590 2.759721 3.412886 1.763150 0.000000 4.403642 4.070379 3.435809 2.180366 2.787932 1.110745 4.231597 3.502368 2.164846 5.198468 2.660906 2.563799 3.077006 0.000000 3.987471 2.822340 4.466173 2.190392 2.725037 1.106907 4.161866 2.866529 2.167353 5.116396 3.409986 3.051289 2.448055 1.765691 0.000000 3.565893 4.192589 3.094809 2.803031 2.181538 4.252541 1.110282 3.303262 5.299883 2.168371 2.667011 2.544409 3.096739 4.457118 4.734139 0.000000 3.039899 3.007104 4.214915 2.826614 2.184763 4.236873 1.108713 2.629838 5.263300 2.168187 3.424172 3.097856 2.547354 4.783231 4.381998 1.765016 0.000000 4.642019 4.333424 4.634211 3.518353 4.714636 2.174648 6.047887 4.006954 1.096799 7.241033 3.976399 4.878358 4.817282 2.485037 2.518721 6.266304 6.236298 0.000000 3.136288 2.984903 4.273743 2.868906 4.262006 2.190510 5.318275 2.676929 1.097327 6.665365 3.482180 4.802616 4.390685 3.097289 2.537970 5.551617 5.218878 1.766987 0.000000 3.587813 4.150117 3.126630 2.820448 4.271588 2.186598 5.329367 3.298280 1.099499 6.691807 2.698091 4.486918 4.749030 2.553452 3.096892 5.266975 5.511386 1.765275 1.763373 0.000000 5.715699 5.462174 5.056287 4.242386 2.802956 5.234123 2.184751 5.053924 6.645396 1.096456 4.538952 2.564041 3.130925 5.127547 5.343421 2.536985 3.094058 7.388679 7.055552 6.862191 0.000000 5.406899 4.614355 5.813723 4.258112 2.803378 5.219049 2.186649 4.643273 6.615173 1.095478 5.023980 3.110927 2.582474 5.410493 5.029582 3.095885 2.545021 7.361049 6.796204 7.051963 1.768934 0.000000 5.454792 5.355574 5.565747 4.737706 3.485777 6.014032 2.173427 5.036344 7.287315 1.097481 5.052555 3.757225 3.770300 6.191510 6.109170 2.500010 2.497964 8.168638 7.462396 7.487454 1.763988 1.765510 0.000000 3.175134 1.001304 5.251145 2.699108 2.929382 2.906336 3.681085 2.122014 3.616946 4.621513 4.113758 3.863477 2.372001 3.854532 2.351533 4.488364 3.303904 4.275552 3.249101 4.437550 5.296680 4.335325 5.383236 0.000000 2.494145 1.009437 5.535979 3.432519 3.977213 3.969467 4.255082 2.082548 4.214107 5.364361 4.533853 5.038361 3.734689 5.035754 3.737877 4.858103 3.501542 5.009577 3.488977 4.817311 6.212200 5.220167 5.870033 1.711962 0.000000 1.3369124 0.8252549 0.7269760 -9.93679 -9.92424 -9.92088 -9.89949 -9.89022 -9.88637 -0.98865 -0.84934 -0.84222 -0.77899 -0.71845 -0.67280 -0.61108 -0.57965 -0.56699 -0.53624 -0.51834 -0.45764 -0.43914 -0.42488 -0.42086 -0.39629 -0.37760 -0.36159 -0.36049 -0.35399 -0.34442 -0.33237 -0.31593 -0.31541 -0.30774 -0.29557 -0.29356 -0.29022 -0.28230 -0.24488 -0.21893 -0.03314 -0.00117 0.00266 0.03736 0.07639 0.08184 0.08865 0.09737 0.11297 0.12652 0.13588 0.13847 0.14151 0.15325 0.15769 0.15872 0.16657 0.17294 0.18485 0.19334 0.19784 0.20825 0.21391 0.22310 0.23715 0.25442 0.26365 0.26584 0.26972 0.27568 0.29265 0.31412 0.31890 0.34288 0.35204 0.36216 0.37098 0.39378 0.40292 0.41878 0.44072 0.45126 0.46142 0.47458 0.48951 0.49692 0.51428 0.53164 0.54493 0.57725 0.58228 0.61430 0.65239 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74754 -14.02950 -14.00429 -10.01985 -9.96462 -9.93679 -9.92424 -9.92088 -9.89949 -9.89022 -9.88637 -0.98865 -0.84934 -0.84222 -0.77899 -0.71845 -0.67280 -0.61108 -0.57965 -0.56699 -0.53624 -0.51834 -0.45764 -0.43914 -0.42488 -0.42086 -0.39629 -0.37760 -0.36159 -0.36049 -0.35399 -0.34442 -0.33237 -0.31593 -0.31541 -0.30774 -0.29557 -0.29356 -0.29022 -0.28230 -0.24488 -0.21893 -0.03314 -0.00117 0.00266 0.03736 0.07639 0.08184 0.08865 0.09737 0.11297 0.12652 0.13588 0.13847 0.14151 0.15325 0.15769 0.15872 0.16657 0.17294 0.18485 0.19334 0.19784 0.20825 0.21391 0.22310 0.23715 0.25442 0.26365 0.26584 0.26972 0.27568 0.29265 0.31412 0.31890 0.34288 0.35204 0.36216 0.37098 0.39378 0.40292 0.41878 0.44072 0.45126 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0.03262 -0.02925 0.05342 -0.02127 0.11185 -0.20254 -0.05192 -0.00177 -0.00150 0.00380 -0.00870 0.01939 0.01376 -0.02231 -0.00310 0.01278 0.00996 -0.06643 0.03837 0.00729 -0.09559 -0.42496 -0.03245 0.05935 -0.24517 0.37955 -0.33983 0.47695 -0.45222 0.17713 -0.17958 -0.14355 0.28672 0.22632 -0.31972 -0.04370 -0.21933 -0.12638 -0.43096 -0.48951 -0.09594 0.09163 -0.01149 -0.03388 0.11691 0.53237 -0.42037 0.15862 0.04272 0.00485 -0.00531 0.00065 -0.00027 0.00029 0.00214 0.00324 0.00436 -0.01185 -0.00404 -0.00046 -0.00008 0.00041 -0.00015 0.00041 0.00116 0.00181 0.00017 0.00012 0.00008 0.00007 0.00024 0.01150 0.00217 0.00327 -0.01594 0.00188 0.00957 0.02185 -0.04341 -0.03009 0.00007 -0.03794 -0.13069 0.00511 0.00948 0.01587 0.02110 -0.03237 -0.04738 -0.02337 -0.00240 0.03343 -0.00841 -0.00151 -0.00980 0.00170 0.04459 0.00831 0.02127 -0.00559 0.00040 -0.00813 0.00037 0.34198 0.01297 0.49960 0.50862 0.81420 0.68535 1.20794 0.31081 0.11594 -0.16021 -0.74029 -0.30537 0.18834 -0.08213 0.33012 0.32116 -0.28118 -0.26080 0.09015 0.38506 0.35814 0.26792 -0.28208 -0.10657 0.24804 0.21008 -0.13675 0.17289 0.29346 0.44469 0.12831 -0.05957 0.14952 0.45957 0.03704 -0.02891 0.10606 -0.21951 -0.04645 0.38141 -0.62121 -0.19093 0.59615 -0.02740 -0.21106 0.03365 0.08149 0.00502 0.20490 0.26345 0.07924 0.36397 -0.18409 0.06278 0.02587 -0.46675 2.07783 -0.63730 -0.08735 0.14708 -1.08769 0.71703 -0.86014 0.50263 0.03235 0.74839 -0.42069 -0.22986 0.32803 -0.17665 -0.09670 -0.29919 -0.03116 -0.06438 -0.23511 -0.02538 0.01184 -0.27022 -0.24113 -0.19444 -0.50571 0.65024 -0.03997 -0.21118 -0.05729 0.04231 0.03012 0.03963 0.02665 -0.02484 -0.00986 -0.01823 -0.02283 0.01061 -0.01216 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13244 0.85922 0.97285 0.83241 1.02044 1.32020 1.07146 0.34543 0.43477 0.19310 1.15911 0.83129 0.82431 0.72564 1.18243 0.96478 1.00615 0.53831 0.19000 0.20501 1.16035 0.82964 0.94743 0.72869 0.83114 1.04277 0.87356 0.20675 0.16178 0.19138 1.17430 0.81386 0.73090 0.53544 0.90711 0.83263 0.88426 -0.07826 0.02125 -0.07159 1.17431 0.81413 0.72367 0.65957 0.83850 0.92779 0.88982 0.02839 0.23338 0.14283 1.17430 0.81418 0.72353 0.64504 0.86507 0.93023 0.86327 0.05001 0.21126 0.14066 1.17425 0.81424 0.72100 0.62855 0.85741 0.93324 0.88239 0.03170 0.19313 0.12997 1.17452 0.81396 0.78966 0.26032 0.74412 0.86702 0.88107 0.16971 0.09986 0.06533 1.17418 0.81432 0.72181 0.70507 0.86735 0.93808 0.92724 0.12973 0.23265 0.20711 1.17421 0.81434 0.72495 0.68374 0.88255 0.92323 0.91645 0.14771 0.22554 0.21799 1.17457 0.81358 0.77804 0.33645 0.79516 0.92570 0.82822 0.23834 0.16991 0.20199 0.51032 0.26836 0.51471 0.29316 0.51032 0.26258 0.51498 0.28999 0.51103 0.24931 0.51388 0.26548 0.51332 0.26680 0.51355 0.25029 0.51057 0.23534 0.51427 0.26832 0.51528 0.27708 0.51351 0.25778 0.50239 0.19057 0.49197 0.17047 1.3259 -4.6896 5.0082 6.9880 -65.4163 -67.3290 -72.1123 2.3992 -4.0180 2.0871 2.8696 0.9568 -3.8264 2.3992 -4.0180 2.0871 -14.3997 -56.0494 -4.2673 -1.2584 4.9025 -5.2779 0.6576 -0.1442 3.1069 -2.2019 -1403.4041 -623.4047 -484.4065 -7.1692 -5.0866 26.5721 38.2736 -3.7287 -10.0748 -349.3841 -309.4894 -181.4426 0.9626 5.9723 -3.0586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,9,7,6,5,11,8,4,3,2,1/CRV:6.2,7.3,9.1,11.1/rA:25O1NN1CCCCC3CCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313589 0.000000 3.503288 4.856457 0.000000 2.492271 2.483217 2.671809 0.000000 3.564211 3.035660 3.491274 1.572260 0.000000 3.561376 3.036249 3.483629 1.574038 2.574953 0.000000 3.698138 3.616512 3.809841 2.625106 1.543551 3.986279 0.000000 1.260800 1.385594 3.532540 1.563056 2.579166 2.579186 3.091561 0.000000 3.674018 3.597314 3.795980 2.617698 3.979304 1.540985 5.236660 3.073030 0.000000 5.191840 4.774802 5.112022 3.987510 2.558219 5.130136 1.543533 4.521447 6.524428 0.000000 2.753752 3.730337 1.191972 1.481410 2.481723 2.478875 3.057924 2.471827 3.049555 4.458034 0.000000 4.462552 4.041553 3.498267 2.181935 1.107984 2.762627 2.180712 3.521338 4.218305 2.784388 2.701825 0.000000 4.003665 2.765850 4.518018 2.191462 1.109628 2.759440 2.183157 2.848104 4.206890 2.792472 3.430115 1.775293 0.000000 4.454809 4.043197 3.479924 2.179631 2.764749 1.106782 4.219645 3.518444 2.182995 5.184851 2.690056 2.490050 3.058654 0.000000 4.006384 2.772329 4.509134 2.189494 2.749477 1.108501 4.207291 2.852031 2.185677 5.169608 3.425029 3.039383 2.468827 1.773954 0.000000 3.729114 4.265107 3.141356 2.850034 2.176154 4.294772 1.106651 3.413625 5.392124 2.181426 2.704484 2.533850 3.094371 4.431563 4.764434 0.000000 3.177901 3.096022 4.254408 2.868566 2.182871 4.304017 1.107490 2.727409 5.395877 2.181256 3.441025 3.097098 2.540248 4.783600 4.433388 1.772691 0.000000 4.742379 4.399325 4.704523 3.567243 4.760082 2.186122 6.133077 4.086268 1.104571 7.316217 4.032002 4.858353 4.851163 2.513325 2.522805 6.343445 6.350399 0.000000 3.200896 3.102801 4.285653 2.901938 4.328925 2.201276 5.437903 2.752412 1.104744 6.792318 3.478679 4.809302 4.453208 3.111201 2.553385 5.655781 5.369860 1.786919 0.000000 3.736623 4.273372 3.162775 2.881255 4.326197 2.194910 5.432770 3.429291 1.104179 6.790033 2.737585 4.469200 4.797058 2.548558 3.109220 5.360872 5.649209 1.786427 1.784769 0.000000 5.866263 5.500098 5.136704 4.299149 2.826599 5.267541 2.200046 5.145831 6.711042 1.106208 4.610643 2.597821 3.158937 5.085735 5.372571 2.546736 3.108608 7.421204 7.144353 6.916724 0.000000 5.532228 4.644737 5.891096 4.311009 2.829806 5.272502 2.202719 4.716055 6.712335 1.106805 5.082433 3.150325 2.609140 5.394246 5.074971 3.110614 2.552550 7.424478 6.917302 7.143482 1.787696 0.000000 5.628333 5.445506 5.642818 4.812136 3.520733 6.086342 2.196340 5.156502 7.410140 1.104636 5.120893 3.800133 3.807365 6.186421 6.172975 2.523877 2.520874 8.263510 7.610343 7.606409 1.785003 1.785623 0.000000 3.239710 1.017981 5.269318 2.653790 2.872081 2.876459 3.696929 2.120514 3.686439 4.632136 4.086129 3.772131 2.267251 3.779793 2.276438 4.507923 3.362785 4.313410 3.369272 4.521404 5.272938 4.324243 5.427342 0.000000 2.533052 1.019815 5.595258 3.422010 3.976146 3.975616 4.331275 2.069002 4.308528 5.442286 4.536648 5.018568 3.681377 5.018964 3.688418 4.955683 3.606956 5.080632 3.605997 4.957102 6.271125 5.262270 5.983572 1.756171 0.000000 1.3011749 0.7961975 0.7062656 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4293 LenP2D= 15068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.75D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.002175543376 -496.959932401342 0.042243142035 -497.200249808675 -0.240317407333 -497.159207813891 0.041041994784 -497.266342279216 -0.107134465326 -497.307048716733 -0.040706437517 -497.308362257178 -0.001313540445 -497.308527778880 -0.000165521702 -497.308534764094 -0.000006985214 -497.308539023604 -0.000004259510 -497.308539202248 -0.000000178643 -497.308539249141 -0.000000046893 -497.308539269541 -0.000000020400 -497.308539279389 -0.000000009848 -497.308539279621 -0.000000000232 -497.308539279669 -0.000000000048 -497.308539279674 -0.000000000005 -497.308539280 17 4.952970332118e+02 -2.425272038794e+03 7.991174336518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.21666170e-01 -1.84501641e+00 1.97037689e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014765645 0.015867313 -0.064172190 0.001002757 0.008291501 0.003742319 -0.009753283 0.077164500 -0.036776436 0.000412062 -0.002649961 0.006968754 0.006442717 0.002772933 0.001498133 -0.002264730 0.002645188 0.009010844 -0.000451986 0.001328387 -0.005131927 0.010704450 -0.021934236 0.046057392 -0.009338317 0.001437638 -0.001159587 0.006170252 0.000806190 -0.003242432 0.008586912 -0.072264277 0.032057515 -0.001215745 -0.000125821 -0.001359994 -0.001222341 -0.002654736 -0.000243310 0.001105747 -0.001183513 -0.002177699 0.001566295 -0.001479731 -0.001114061 -0.000515596 -0.000843817 0.002257597 -0.000317246 -0.000274807 0.001563584 -0.002779700 -0.000281958 0.004651397 0.000342663 -0.004699166 -0.002252815 0.000681005 0.003544551 -0.001554625 0.000082411 0.005183094 0.003897434 0.000197053 -0.006134495 0.004114026 0.003862419 -0.000154925 -0.003497831 0.003618027 -0.000805694 0.016085355 -0.002150182 -0.003554157 -0.009221444 0.077164500 0.017160991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.317231849341 -497.317258156726 -0.000026307385 -497.317257127631 0.000001029096 -497.317258398986 -0.000001271355 -497.317258412346 -0.000000013360 -497.317258417370 -0.000000005024 -497.317258418457 -0.000000001087 -497.317258418487 -0.000000000030 -497.317258418482 0.000000000005 -497.317258418 9 4.947266008732e+02 -2.408067862248e+03 7.908817294196e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 O O O O O O O O O O O O O O O O O O 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 -18.748245 -14.039091 -14.009558 -10.022471 -9.969892 -9.942810 -9.928060 -9.924871 -9.902399 -9.894810 -9.891649 -0.963670 -0.845911 -0.833487 -0.771725 -0.714690 -0.670219 -0.611054 -0.579292 -0.565970 -0.536559 -0.521866 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-0.02624 -0.02243 0.00849 -0.01641 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13253 0.85915 0.97659 0.85330 1.02066 1.31360 1.03980 0.35898 0.44715 0.21508 1.15912 0.83129 0.82422 0.73207 1.17362 0.96745 1.00134 0.52486 0.18988 0.20994 1.16044 0.82960 0.95360 0.75269 0.82421 1.02163 0.86218 0.22403 0.17304 0.20707 1.17436 0.81387 0.72863 0.55945 0.89526 0.82684 0.87429 -0.06087 0.03938 -0.05794 1.17434 0.81414 0.72427 0.66174 0.82974 0.92563 0.88677 0.02480 0.21610 0.14804 1.17433 0.81418 0.72426 0.64954 0.85947 0.92902 0.85413 0.05094 0.19709 0.14307 1.17427 0.81425 0.72140 0.63159 0.84776 0.93530 0.88106 0.03292 0.19399 0.13049 1.17458 0.81400 0.78929 0.26930 0.73484 0.86088 0.86638 0.17502 0.10939 0.05246 1.17422 0.81434 0.72141 0.71037 0.85578 0.93558 0.92412 0.12752 0.23228 0.20224 1.17425 0.81436 0.72388 0.69279 0.87518 0.91704 0.91013 0.14906 0.22256 0.21562 1.17464 0.81363 0.78299 0.36143 0.77989 0.91317 0.81138 0.23614 0.15659 0.20048 0.51107 0.27000 0.51400 0.30381 0.51174 0.26222 0.51479 0.29725 0.51194 0.25015 0.51370 0.26951 0.50999 0.27414 0.51018 0.25826 0.50828 0.24087 0.51043 0.27563 0.51089 0.28561 0.51036 0.26266 0.49319 0.19437 0.48645 0.17233 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 O N N C C C C C C C C H H H H H H H H H H H H H H -0.216839 -0.613784 -0.008499 0.206735 -0.405573 -0.396018 -0.363027 0.153862 -0.697849 -0.694867 -0.230333 0.218929 0.182194 0.226035 0.187959 0.237911 0.216789 0.215871 0.231552 0.250857 0.213938 0.203508 0.226983 0.312445 0.341222 0.00000 5.79897672e-01 -1.88424100e+00 2.08125890e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4740 -4.7893 5.2900 7.2866 -65.6194 -67.1507 -73.0473 2.3560 -4.5350 1.8164 2.9864 1.4551 -4.4415 2.3560 -4.5350 1.8164 -11.6449 -55.9070 0.7164 -0.5385 5.5237 -3.5331 1.9598 0.9295 4.9734 -1.9695 -1446.8490 -630.9288 -504.1100 -7.1584 -11.3831 26.4479 39.5435 -9.2976 -11.1252 -359.2379 -321.1576 -188.0778 0.7723 4.5273 -3.8006 0 -497.3172584 3.989E-9 3.5E-5 2.2203183,1.081821,-3.3021392,1.7516028,-3.3716813,1.3504392 C01 [X(C8H14N2O1)] 0.5798977 -1.884241 2.0812589 @ 0.000028526 -0.000045627 0.000065929 0.000001429 0.000024234 0.000036804 -0.000026638 0.000134153 -0.000080856 0.000074372 -0.000043549 0.000013756 -0.000021138 0.000035250 -0.000019300 -0.000060080 -0.000011778 0.000008443 0.000019685 -0.000001954 0.000016869 -0.000075168 0.000051034 -0.000075413 0.000037928 -0.000012454 -0.000008128 -0.000035660 0.000001041 -0.000009485 0.000042005 -0.000129147 0.000064242 -0.000003759 0.000008010 0.000004861 -0.000000129 -0.000000357 0.000011128 0.000004768 0.000016652 -0.000013261 0.000000112 -0.000003789 -0.000018712 -0.000003669 0.000006419 0.000001224 0.000003763 -0.000013304 -0.000000737 -0.000005627 0.000000400 0.000009917 -0.000008696 -0.000009716 -0.000012347 0.000001126 0.000004964 -0.000013902 -0.000000647 0.000013655 0.000010245 0.000004630 -0.000003742 0.000015290 0.000007331 0.000002738 -0.000003990 0.000019163 0.000000835 0.000007220 -0.000003626 -0.000023969 -0.000009798 140.09839999999997 AuxInfo=1/0/N:10,9,7,6,5,11,8,4,3,2,1/CRV:6.2,7.3,9.1,11.1/rA:25O1NN1CCCCC3CCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000205828 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:10,9,7,6,5,11,8,4,3,2,1/CRV:6.2,7.3,9.1,11.1/rA:25O1NN1CCCCC3CCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3999.inp" -scrdir="/scratch/" chk=000205828-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 000205828 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000320 0.000081 0.191221 0.034352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.368157e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.1422914337 138 320 138 42 42 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 25 25 25 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 0 140.09839999999997 AuxInfo=1/0/N:10,9,7,6,5,11,8,4,3,2,1/CRV:6.2,7.3,9.1,11.1/rA:25O1NN1CCCCC3CCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313588 0.000000 3.503288 4.856457 0.000000 2.492271 2.483216 2.671809 0.000000 3.564211 3.035660 3.491273 1.572259 0.000000 3.561376 3.036249 3.483629 1.574038 2.574952 0.000000 3.698139 3.616512 3.809840 2.625106 1.543551 3.986279 0.000000 1.260800 1.385593 3.532540 1.563056 2.579166 2.579187 3.091561 0.000000 3.674018 3.597314 3.795980 2.617698 3.979303 1.540985 5.236660 3.073030 0.000000 5.191840 4.774802 5.112022 3.987509 2.558219 5.130135 1.543533 4.521447 6.524428 0.000000 2.753752 3.730337 1.191971 1.481410 2.481723 2.478875 3.057924 2.471828 3.049555 4.458034 0.000000 4.462553 4.041553 3.498267 2.181936 1.107984 2.762627 2.180713 3.521338 4.218305 2.784388 2.701826 0.000000 4.003665 2.765850 4.518018 2.191462 1.109628 2.759439 2.183157 2.848104 4.206890 2.792472 3.430116 1.775293 0.000000 4.454809 4.043197 3.479924 2.179632 2.764749 1.106782 4.219645 3.518445 2.182995 5.184851 2.690057 2.490050 3.058654 0.000000 4.006384 2.772328 4.509134 2.189493 2.749477 1.108501 4.207290 2.852031 2.185678 5.169607 3.425029 3.039383 2.468827 1.773954 0.000000 3.729114 4.265108 3.141356 2.850034 2.176155 4.294773 1.106652 3.413626 5.392124 2.181426 2.704484 2.533850 3.094372 4.431563 4.764434 0.000000 3.177902 3.096022 4.254408 2.868566 2.182871 4.304017 1.107490 2.727409 5.395876 2.181256 3.441025 3.097098 2.540248 4.783600 4.433387 1.772691 0.000000 4.742379 4.399325 4.704523 3.567243 4.760082 2.186122 6.133077 4.086268 1.104571 7.316217 4.032003 4.858353 4.851163 2.513325 2.522805 6.343446 6.350398 0.000000 3.200897 3.102801 4.285653 2.901938 4.328925 2.201275 5.437903 2.752412 1.104744 6.792318 3.478679 4.809302 4.453208 3.111201 2.553385 5.655781 5.369860 1.786919 0.000000 3.736624 4.273372 3.162774 2.881255 4.326196 2.194909 5.432770 3.429292 1.104179 6.790033 2.737585 4.469200 4.797057 2.548557 3.109220 5.360872 5.649209 1.786427 1.784769 0.000000 5.866263 5.500098 5.136704 4.299149 2.826600 5.267541 2.200046 5.145831 6.711041 1.106208 4.610643 2.597821 3.158937 5.085736 5.372571 2.546737 3.108608 7.421204 7.144353 6.916723 0.000000 5.532228 4.644738 5.891095 4.311009 2.829807 5.272502 2.202719 4.716055 6.712335 1.106805 5.082433 3.150326 2.609140 5.394246 5.074971 3.110614 2.552550 7.424478 6.917302 7.143482 1.787695 0.000000 5.628333 5.445506 5.642818 4.812136 3.520734 6.086343 2.196340 5.156502 7.410141 1.104637 5.120893 3.800134 3.807366 6.186422 6.172975 2.523877 2.520873 8.263510 7.610344 7.606409 1.785004 1.785623 0.000000 3.239710 1.017981 5.269317 2.653790 2.872081 2.876459 3.696929 2.120513 3.686439 4.632135 4.086129 3.772131 2.267251 3.779793 2.276438 4.507923 3.362784 4.313410 3.369273 4.521404 5.272938 4.324243 5.427342 0.000000 2.533051 1.019814 5.595257 3.422010 3.976146 3.975616 4.331274 2.069002 4.308528 5.442286 4.536647 5.018568 3.681377 5.018964 3.688417 4.955682 3.606955 5.080632 3.605997 4.957102 6.271125 5.262270 5.983572 1.756171 0.000000 C8H14N2O 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 0 140.09839999999997 AuxInfo=1/0/N:10,9,7,6,5,11,8,4,3,2,1/CRV:6.2,7.3,9.1,11.1/rA:25O1NN1CCCCC3CCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3011749 0.7961975 0.7062656 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= 4465 NPrTT= 22428 LenC2= 4293 LenP2D= 15068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.75D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.017266754847 -496.913004601734 0.104262153113 -497.182203571224 -0.269198969490 -497.221864591933 -0.039661020709 -497.306682805664 -0.084818213731 -497.315457071371 -0.008774265706 -497.316936240617 -0.001479169246 -497.317106757329 -0.000170516712 -497.317111090998 -0.000004333669 -497.317278278166 -0.000167187167 -497.317278441057 -0.000000162891 -497.317278351400 0.000000089657 -497.317278511154 -0.000000159755 -497.317278523434 -0.000000012280 -497.317278524189 -0.000000000756 -497.317278524376 -0.000000000186 -497.317278524384 -0.000000000008 -497.317278524403 -0.000000000020 -497.317278524 18 4.947265696950e+02 -2.408067887824e+03 7.908817481710e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.18D+02 4.45D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 7.22D+01 2.79D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 3.76D-01 7.11D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 2.57D-04 1.59D-03. 35 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 1.76D-08 1.68D-05. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 8.55D-13 1.13D-07. 1 vectors produced by pass 6 Test12= 5.17D-15 1.28D-09 XBig12= 2.60D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.096 1.576 99.676 -1.634 -8.138 93.184 128.474 4.961 181.701 -10.854 -34.142 180.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT906S 2017-11-15T14:15:28.000+01:00 -18.74824 -14.03910 -14.00955 -10.02248 -9.96989 -9.94281 -9.92806 -9.92487 -9.90240 -9.89481 -9.89165 -0.96367 -0.84592 -0.83348 -0.77172 -0.71469 -0.67022 -0.61105 -0.57930 -0.56597 -0.53656 -0.52187 -0.45537 -0.43258 -0.42129 -0.41998 -0.39659 -0.37497 -0.35953 -0.35716 -0.35239 -0.34405 -0.33069 -0.31789 -0.31354 -0.30544 -0.29621 -0.29403 -0.28559 -0.27936 -0.24581 -0.21603 -0.04171 -0.01107 -0.00855 0.02613 0.07183 0.08032 0.08624 0.09063 0.10922 0.12155 0.13413 0.13464 0.13775 0.15013 0.15479 0.15775 0.16309 0.16513 0.17815 0.18613 0.19460 0.20219 0.20983 0.21510 0.22928 0.25113 0.26224 0.26467 0.26607 0.27236 0.28690 0.30961 0.31728 0.33337 0.34314 0.35480 0.36268 0.38512 0.39913 0.40668 0.43175 0.44279 0.45154 0.46211 0.48188 0.48698 0.50636 0.52096 0.52992 0.55715 0.56952 0.60199 0.64785 0.66803 0.69280 0.70544 0.74509 0.80211 0.83023 0.83503 0.83631 0.86436 0.89725 0.93630 0.96396 0.97522 0.98887 1.01341 1.02761 1.04965 1.07378 1.08218 1.09746 1.13099 1.13665 1.16405 1.18507 1.20192 1.20745 1.23083 1.30434 1.36862 1.39772 1.45873 1.71914 22.40691 22.51929 22.55938 22.58170 22.62322 22.64348 22.66407 22.66758 31.43711 31.50388 41.55621 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 O N N C C C C C C C C H H H H H H H H H H H H H H -0.216806 -0.613744 -0.008537 0.206791 -0.405668 -0.395960 -0.363031 0.153671 -0.697930 -0.694811 -0.230223 0.218950 0.182210 0.226047 0.187931 0.237920 0.216784 0.215886 0.231573 0.250868 0.213929 0.203492 0.226972 0.312462 0.341224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.216806 0.039942 -0.008537 0.206791 -0.004508 0.018018 0.091672 0.153671 0.000397 -0.050417 -0.230223 0.00000 4.80736619e-01 1.67336467e+00 -2.27761875e+00 9.80958367e+01 1.57588070e+00 9.96763565e+01 -1.63449713e+00 -8.13772412e+00 9.31844166e+01 -11.5091 -0.0006 -0.0004 0.0007 6.5550 12.7238 25.9678 68.2952 88.4065 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 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 25.1165 68.2896 88.3183 94.0936 109.0206 142.6755 161.1998 195.7438 225.5414 257.4978 286.1804 298.1938 343.9117 397.5858 427.3803 433.8570 476.1863 547.2996 589.2897 613.9462 654.2687 729.6070 738.5444 771.9284 844.0070 889.6196 927.9519 952.2001 1016.0715 1045.1021 1054.0158 1080.2083 1083.5036 1107.0323 1142.6083 1180.9302 1234.1126 1265.3020 1279.5538 1298.4864 1308.7696 1341.3788 1361.4672 1391.9563 1403.4016 1458.2794 1469.5478 1473.6676 1478.6333 1479.2754 1484.0515 1485.8720 1588.5139 1642.2672 2198.9602 2967.4085 2974.2849 2981.6237 2988.7725 2989.7521 3020.6915 3038.6287 3044.9150 3071.9787 3079.7960 3085.5595 3090.9158 3519.1756 3671.7012 5.8783 2.5826 2.0490 2.4276 3.8141 5.6559 5.0301 1.4061 1.1782 1.6697 2.7787 2.6447 3.9097 4.0574 3.8281 4.5556 1.1784 1.8904 3.1130 2.5541 3.2899 2.6298 1.3215 1.3524 1.3986 2.2553 1.6962 1.7396 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