Gaussian 09 GINC-KIMIK2123 CBGUSER 000064908 EM64L-G09RevD.01 30-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 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,4,12,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s6;s7;s6;s7;s1s2s5;s8;s9;s10;s11;s13s15;s14s16;s4;s5;s5;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27625.inp" -scrdir="/scratch/" chk=000064908.chk nprocshared=8 mem=31GB #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 000064908 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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 R32 R33 R34 R35 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 12 3 12 32 33 34 5 6 7 19 12 20 21 8 10 9 11 13 22 14 23 15 24 16 25 17 26 18 27 17 28 18 29 30 31 1.2284 1.3796 1.3853 1.015 1.0191 1.0192 1.5472 1.5254 1.5252 1.1016 1.524 1.0946 1.099 1.3783 1.3781 1.3785 1.3783 1.3949 1.0851 1.3948 1.0851 1.395 1.0829 1.3949 1.0828 1.3949 1.0862 1.3948 1.0862 1.3949 1.0861 1.3949 1.0862 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 3 3 12 2 2 33 5 5 5 6 6 7 4 4 4 12 12 20 4 4 8 4 4 9 6 6 13 7 7 14 6 6 15 7 7 16 1 1 2 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 32 32 33 34 34 6 7 19 7 19 19 12 20 21 20 21 21 8 10 10 9 11 11 13 22 22 14 23 23 15 24 24 16 25 25 2 5 5 17 26 26 18 27 27 17 28 28 18 29 29 15 30 30 16 31 31 119.0561 117.99 122.9533 106.86 106.875 106.0231 112.7845 113.6836 104.8845 111.1331 106.9344 106.8028 113.7202 113.0277 109.0537 108.7609 105.8856 105.8589 118.7833 118.7859 122.4308 118.7924 118.7948 122.4128 118.7912 122.083 119.1197 118.7932 122.0769 119.1243 118.7884 123.8673 117.3186 118.7951 123.7712 117.4193 125.3077 123.3343 111.3488 119.9893 120.0155 119.995 120.0006 120.0095 119.9896 119.9944 120.0398 119.9647 119.9963 120.0441 119.9589 120.0059 119.9988 119.9953 120.0019 120.0026 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 32 32 3 3 32 32 6 6 6 7 7 7 19 19 19 5 5 7 7 19 19 5 5 6 6 19 19 4 4 20 20 21 21 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 33 34 33 34 1 5 1 5 12 20 21 12 20 21 12 20 21 8 10 8 10 8 10 9 11 9 11 9 11 1 2 1 2 1 2 13 22 13 22 15 24 15 24 14 23 14 23 16 25 16 25 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 13 30 13 30 14 31 14 31 121.5474 -125.2905 -58.7254 54.4366 0.0016 -178.9199 -179.7112 1.3673 -58.8753 65.7685 -176.7836 173.4442 -61.9119 55.5359 57.1356 -178.2206 -60.7727 149.9778 -29.9963 -81.0121 99.0138 35.1978 -144.7764 -150.0144 29.9946 81.456 -98.5349 -34.8348 145.1742 -28.4485 150.4981 -155.3537 23.5929 91.2727 -89.7808 -179.9812 -0.8846 -0.008 179.0886 179.9877 -1.9084 0.0146 178.1184 -179.978 0.8912 0.0126 -179.1182 179.9823 1.4012 -0.0083 -178.5894 -0.0006 179.8189 -179.1244 0.6951 -0.0126 -179.8236 179.1442 -0.6667 -0.0125 179.5943 -178.2405 1.3663 0.004 -179.694 178.6753 -1.0227 0.0023 -179.9523 -179.8173 0.2282 0.0088 179.9716 179.8197 -0.2174 0.0043 179.9589 -179.6027 0.3518 -0.0044 -179.9672 179.6938 -0.269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9003 LenP2D= 29630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.18D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00258 0.00398 0.00637 0.01525 0.01612 0.01710 0.01819 0.01856 0.02120 0.02155 0.02156 0.02157 0.02158 0.02158 0.02160 0.02170 0.02196 0.02203 0.02226 0.02277 0.02285 0.02292 0.02336 0.02454 0.03090 0.03415 0.04301 0.04715 0.05374 0.05675 0.06447 0.08916 0.12372 0.14694 0.15242 0.15622 0.15973 0.15991 0.15997 0.16000 0.16002 0.16003 0.16010 0.16025 0.16057 0.16556 0.19366 0.20038 0.21795 0.21999 0.22001 0.22022 0.22041 0.22735 0.23418 0.23602 0.24482 0.25645 0.25823 0.27051 0.28091 0.29760 0.30726 0.31708 0.33581 0.33749 0.34568 0.35141 0.35260 0.35262 0.35265 0.35270 0.35278 0.35336 0.35419 0.35762 0.35837 0.42413 0.42458 0.43043 0.43386 0.44464 0.44709 0.44790 0.45695 0.45962 0.46469 0.46642 0.46715 0.47451 0.48375 0.48756 0.49086 0.52867 0.88526 RFO step: Lambda=-8.46453587D-09. 1 2 3 0.00251093 0.00000359 0.00000000 0.00000211 0.00000001 0.00000001 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 R32 R33 R34 R35 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 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.39816 2.68550 2.62381 1.92939 1.94775 1.94641 2.94395 2.90887 2.89869 2.09332 2.89176 2.09157 2.09273 2.68045 2.68166 2.68415 2.67861 2.67166 2.07230 2.66540 2.07325 2.66926 2.07252 2.67401 2.07028 2.67155 2.07132 2.67498 2.07100 2.67371 2.07149 2.66819 2.07140 2.07092 2.07062 2.14598 2.01532 2.11886 1.92140 1.92270 1.92162 1.92343 1.97565 1.83936 1.95933 1.87466 1.88418 1.93562 1.93410 1.90203 1.93480 1.87325 1.88192 2.09602 2.11470 2.07184 2.06903 2.15190 2.06216 2.10628 2.08109 2.09578 2.11459 2.07890 2.08969 2.10654 2.08561 2.09077 2.11070 2.09898 2.07349 2.12263 2.14888 2.01162 2.09810 2.09026 2.09482 2.09660 2.09154 2.09504 2.09814 2.09143 2.09358 2.09947 2.08943 2.09429 2.08546 2.09922 2.09848 2.08285 2.10002 2.10031 1.01788 -1.10458 -2.04121 2.11951 0.01703 -3.13539 3.07135 -0.08107 -1.17190 0.98475 3.05286 2.90089 -1.22565 0.84247 0.84556 3.00221 -1.21286 1.65581 -1.44738 -2.40788 0.77212 -0.33933 2.84067 -2.83375 0.32295 1.25817 -1.86831 -0.80476 2.35195 -0.86030 2.29230 -3.01655 0.13605 1.21554 -1.91505 -3.10055 0.03249 0.00357 3.13661 3.09724 -0.06934 -0.00647 3.11014 -3.12968 0.00915 -0.00241 3.13641 3.12823 -0.02037 0.00169 3.13628 0.00181 -3.13637 -3.13116 0.01384 0.00218 -3.13675 -3.13663 0.00763 0.00400 3.13569 -3.11254 0.01915 -0.00075 3.13875 -3.13543 0.00406 -0.00435 -3.13823 3.13383 -0.00006 -0.00116 -3.13984 3.13776 -0.00092 0.00147 3.13535 -3.13021 0.00368 0.00045 3.13913 -3.13903 -0.00035 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 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 0.00003 0.00003 -0.00007 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00004 0.00003 -0.00001 0.00005 -0.00004 -0.00010 0.00010 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00049 0.00050 0.00008 0.00009 -0.00020 -0.00018 0.00023 0.00024 -0.00081 -0.00090 -0.00090 -0.00074 -0.00083 -0.00083 -0.00077 -0.00086 -0.00086 -0.00021 -0.00026 -0.00026 -0.00031 -0.00023 -0.00028 0.00336 0.00365 0.00340 0.00368 0.00336 0.00365 0.00060 0.00058 0.00060 0.00059 0.00061 0.00060 0.00000 0.00003 0.00005 0.00008 -0.00001 -0.00002 -0.00005 -0.00007 0.00038 0.00046 0.00011 0.00018 -0.00038 -0.00049 -0.00010 -0.00020 -0.00002 0.00000 -0.00004 -0.00003 -0.00005 0.00000 -0.00012 -0.00008 0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00013 0.00009 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00003 -0.00008 -0.00002 0.00001 -0.00001 0.00004 0.00002 0.00004 -0.00002 0.00008 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 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 0.00000 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 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00006 0.00006 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-0.00010 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00006 0.00000 0.00009 0.00003 2.39817 2.68551 2.62379 1.92939 1.94774 1.94641 2.94398 2.90892 2.89861 2.09330 2.89179 2.09156 2.09274 2.68046 2.68165 2.68412 2.67861 2.67166 2.07230 2.66542 2.07326 2.66927 2.07252 2.67400 2.07029 2.67155 2.07132 2.67498 2.07100 2.67371 2.07149 2.66821 2.07140 2.07092 2.07062 2.14599 2.01531 2.11888 1.92138 1.92269 1.92161 1.92344 1.97563 1.83936 1.95927 1.87470 1.88421 1.93560 1.93416 1.90200 1.93470 1.87335 1.88192 2.09600 2.11473 2.07183 2.06906 2.15185 2.06218 2.10627 2.08110 2.09579 2.11458 2.07892 2.08968 2.10654 2.08562 2.09075 2.11070 2.09893 2.07353 2.12261 2.14891 2.01162 2.09811 2.09026 2.09482 2.09659 2.09156 2.09503 2.09814 2.09142 2.09358 2.09946 2.08944 2.09428 2.08545 2.09922 2.09848 2.08286 2.10001 2.10031 1.01833 -1.10409 -2.04115 2.11961 0.01684 -3.13560 3.07157 -0.08087 -1.17265 0.98390 3.05203 2.90022 -1.22641 0.84172 0.84487 3.00142 -1.21364 1.65561 -1.44764 -2.40814 0.77179 -0.33956 2.84037 -2.83039 0.32664 1.26157 -1.86458 -0.80139 2.35564 -0.85974 2.29288 -3.01598 0.13664 1.21611 -1.91446 -3.10057 0.03250 0.00361 3.13669 3.09725 -0.06935 -0.00652 3.11007 -3.12925 0.00965 -0.00229 3.13661 3.12780 -0.02092 0.00158 3.13605 0.00180 -3.13638 -3.13120 0.01381 0.00213 -3.13675 -3.13675 0.00755 0.00402 3.13569 -3.11250 0.01917 -0.00073 3.13874 -3.13529 0.00417 -0.00437 -3.13822 3.13380 -0.00005 -0.00121 -3.13983 3.13767 -0.00095 0.00148 3.13534 -3.13018 0.00368 0.00052 3.13914 -3.13894 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.010314 0.002511 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.239136e-08 Optimization completed on the basis of negligible forces. -- 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 R32 R33 R34 R35 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 12 3 12 32 33 34 5 6 7 19 12 20 21 8 10 9 11 13 22 14 23 15 24 16 25 17 26 18 27 17 28 18 29 30 31 1.2691 1.4211 1.3885 1.021 1.0307 1.03 1.5579 1.5393 1.5339 1.1077 1.5303 1.1068 1.1074 1.4184 1.4191 1.4204 1.4175 1.4138 1.0966 1.4105 1.0971 1.4125 1.0967 1.415 1.0955 1.4137 1.0961 1.4155 1.0959 1.4149 1.0962 1.4119 1.0961 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 3 3 12 2 2 33 5 5 5 6 6 7 4 4 4 12 12 20 4 4 8 4 4 9 6 6 13 7 7 14 6 6 15 7 7 16 1 1 2 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 32 32 33 34 34 6 7 19 7 19 19 12 20 21 20 21 21 8 10 10 9 11 11 13 22 22 14 23 23 15 24 24 16 25 25 2 5 5 17 26 26 18 27 27 17 28 28 18 29 29 15 30 30 16 31 31 122.9555 115.4695 121.4019 110.0879 110.1627 110.1009 110.2042 113.1964 105.3878 112.2611 107.4099 107.9553 110.9031 110.8155 108.9783 110.8557 107.3296 107.8261 120.0933 121.1635 118.7075 118.5467 123.2949 118.153 120.6808 119.2378 120.0796 121.157 119.1123 119.7306 120.6958 119.4966 119.7921 120.9342 120.2625 118.8021 121.6176 123.122 115.2573 120.2124 119.763 120.0243 120.1263 119.8366 120.0369 120.2144 119.83 119.9532 120.2906 119.7156 119.9937 119.488 120.2764 120.2341 119.3387 120.3221 120.339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 32 32 3 3 32 32 6 6 6 7 7 7 19 19 19 5 5 7 7 19 19 5 5 6 6 19 19 4 4 20 20 21 21 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 33 34 33 34 1 5 1 5 12 20 21 12 20 21 12 20 21 8 10 8 10 8 10 9 11 9 11 9 11 1 2 1 2 1 2 13 22 13 22 15 24 15 24 14 23 14 23 16 25 16 25 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 13 30 13 30 14 31 14 58.3204 -63.2879 -116.9529 121.4388 0.9756 -179.6447 175.9754 -4.6449 -67.145 56.4217 174.9163 166.2089 -70.2244 48.2701 48.4471 172.0138 -69.4916 94.8709 -82.9286 -137.9612 44.2393 -19.4422 162.7583 -162.3622 18.5039 72.0877 -107.0462 -46.1092 134.7569 -49.2918 131.3389 -172.8354 7.7953 69.6453 -109.724 -177.6485 1.8616 0.2046 179.7147 177.4585 -3.9726 -0.3707 178.1981 -179.3172 0.5241 -0.1383 179.703 179.2341 -1.1673 0.097 179.6956 0.1039 -179.7009 -179.4021 0.7931 0.1248 -179.7223 -179.7155 0.4373 0.2292 179.6618 -178.3355 1.0972 -0.0427 179.8369 -179.647 0.2326 -0.2493 -179.8075 179.555 -0.0032 -0.0664 -179.8996 179.7805 -0.0528 0.0842 179.6426 -179.3478 0.2106 0.0259 179.8591 -179.8533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,4,12,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s6;s7;s6;s7;s1s2s5;s8;s9;s10;s11;s13s15;s14s16;s4;s5;s5;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322674 0.000000 2.772745 1.379623 0.000000 2.909233 3.725407 4.891942 0.000000 2.426672 2.403854 3.701976 1.547249 0.000000 3.226432 4.079108 5.050190 1.525364 2.559044 0.000000 4.381268 4.945922 6.220736 1.525154 2.572131 2.516017 0.000000 3.893214 5.221548 6.029180 2.500217 3.775242 1.378306 3.232274 0.000000 5.196725 6.149429 7.358815 2.500310 3.785748 3.236563 1.378496 3.402797 0.000000 3.629959 3.773249 4.674110 2.500091 2.878076 1.378117 3.394446 2.415829 4.344177 0.000000 5.153043 5.113643 6.474978 2.500166 2.898500 3.390485 1.378289 4.335136 2.415938 3.819292 0.000000 1.228364 1.385272 2.383002 2.571674 1.523964 3.076367 3.931725 4.113777 5.000438 3.210438 4.408964 0.000000 4.781217 5.976053 6.611592 3.782079 4.896634 2.386911 4.476125 1.394887 4.622530 2.789798 5.432931 5.045193 0.000000 6.538109 7.308948 8.578057 3.782068 4.911099 4.478915 2.387058 4.619552 1.394840 5.442097 2.789726 6.246565 5.703657 0.000000 4.569489 4.762935 5.404543 3.782013 4.243546 2.386780 4.594594 2.789686 5.353605 1.394964 5.030860 4.340252 2.416083 6.388125 0.000000 6.503518 6.461844 7.833094 3.782048 4.264834 4.591480 2.386992 5.343761 2.789717 5.033156 1.394944 5.784026 6.378256 2.415965 6.120301 0.000000 5.071569 5.781203 6.335679 4.281303 5.084629 2.755939 5.036480 2.415912 5.468837 2.415982 5.724818 5.139085 1.394918 6.501149 1.394851 6.718032 0.000000 7.098685 7.442482 8.785526 4.281358 5.103643 5.036257 2.756204 5.461557 2.415905 5.731239 2.416024 6.576061 6.495310 1.394797 6.723624 1.394892 7.062383 0.000000 2.639307 4.064984 5.078137 1.101592 2.117339 2.125823 2.123901 2.605532 2.601516 3.308818 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13247 0.85920 0.97582 0.83498 1.29998 1.04150 1.05743 0.41136 0.34242 0.23891 1.15913 0.83118 0.82769 0.68790 0.90117 1.18340 1.02993 0.07954 0.46341 0.26683 1.15949 0.83081 0.86538 0.79456 0.82873 1.01120 1.18723 0.11404 0.19977 0.45157 1.17423 0.81394 0.71615 0.69848 0.86789 0.85839 0.93282 0.02099 0.04500 0.22758 1.17421 0.81408 0.72114 0.69577 0.88021 0.90631 0.91219 0.15438 0.24326 0.18154 1.17434 0.81384 0.75923 0.35300 0.80957 0.90605 0.89985 0.07819 -0.14241 -0.20534 1.17434 0.81382 0.75731 0.35861 0.90939 0.80942 0.89666 -0.16127 0.10483 -0.18259 1.17431 0.81400 0.75326 0.52699 0.81892 0.92368 0.90883 0.21708 0.05214 0.21392 1.17432 0.81400 0.75216 0.52826 0.93110 0.81343 0.90629 0.05373 0.21722 0.22251 1.17430 0.81397 0.75046 0.52425 0.82010 0.93108 0.90533 0.20340 0.11519 0.15388 1.17430 0.81397 0.75026 0.53026 0.93759 0.81710 0.90042 0.06389 0.22434 0.15884 1.17451 0.81398 0.78945 0.20974 0.90418 0.75708 0.83422 0.08072 0.09662 0.04413 1.17438 0.81409 0.75588 0.51098 0.79914 0.93074 0.89438 0.17161 0.11650 0.08089 1.17438 0.81408 0.75577 0.50998 0.93579 0.79639 0.89199 0.07004 0.20674 0.09189 1.17438 0.81408 0.75500 0.51466 0.80517 0.91847 0.90192 0.22625 -0.01372 0.16445 1.17438 0.81406 0.75443 0.51941 0.92948 0.79780 0.89791 0.00147 0.21556 0.16502 1.17437 0.81414 0.75476 0.51836 0.81024 0.93095 0.88769 0.19659 0.12784 0.03508 1.17437 0.81413 0.75488 0.51754 0.94311 0.80202 0.88374 0.14256 0.17970 0.03680 0.51391 0.22953 0.52175 0.28430 0.51204 0.22600 0.52193 0.24709 0.52155 0.24129 0.52492 0.24847 0.52378 0.25649 0.52137 0.25030 0.52117 0.24870 0.52228 0.25394 0.52182 0.25119 0.52090 0.24928 0.52071 0.24729 0.50261 0.20736 0.51115 0.21032 0.51157 0.21409 -0.2571 2.3631 -4.6390 5.2125 -100.1266 -92.3668 -101.0597 7.6567 -20.9164 -13.2821 -2.2755 5.4842 -3.2087 7.6567 -20.9164 -13.2821 -18.2102 3.3263 -4.7229 54.0359 34.9765 -68.5916 -9.5171 -3.0697 -13.3139 -13.9892 -3489.0423 -1862.2488 -618.6979 166.4444 -234.3959 85.1067 -32.0338 -21.8212 -12.7458 -860.8068 -722.6528 -420.8331 -137.4367 -62.9601 -12.0991 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 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,4,12,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s6;s7;s6;s7;s1s2s5;s8;s9;s10;s11;s13s15;s14s16;s4;s5;s5;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320730 0.000000 2.829093 1.421103 0.000000 2.992614 3.644651 4.865710 0.000000 2.464639 2.466298 3.815615 1.557872 0.000000 3.559919 3.812508 4.874297 1.539310 2.540248 0.000000 4.380861 4.962272 6.272428 1.533918 2.581155 2.551733 0.000000 3.440618 4.003495 4.706342 2.563396 3.424092 1.418435 3.758622 0.000000 5.249646 6.172405 7.400329 2.540228 3.873051 3.210835 1.420389 4.152678 0.000000 4.797185 4.485127 5.588671 2.577598 3.328740 1.419073 3.028094 2.441195 3.672759 0.000000 5.186692 5.334821 6.734273 2.597924 2.965793 3.578362 1.417458 4.922574 2.434459 3.663939 0.000000 1.269053 1.388458 2.468619 2.543572 1.530251 3.077660 3.908932 3.345996 5.027675 4.071317 4.482327 0.000000 4.606001 4.797853 5.286697 3.868567 4.636583 2.461143 4.928539 1.413783 5.221504 2.821608 6.010609 4.462161 0.000000 6.577836 7.417629 8.698795 3.851965 5.030151 4.499134 2.465767 5.495404 1.410471 4.686759 2.819267 6.306458 6.462189 0.000000 5.690139 5.203834 6.083085 3.876981 4.564421 2.460780 4.396084 2.821626 4.848966 1.412514 5.030246 5.027032 2.443288 5.790626 0.000000 6.530812 6.738166 8.141761 3.892395 4.370964 4.770972 2.464469 6.101805 2.815302 4.681087 1.415027 5.882966 7.118726 2.440476 5.944853 0.000000 5.615502 5.345624 5.949549 4.387551 5.109319 2.848941 5.191976 2.451307 5.520131 2.451225 6.060916 5.195424 1.413722 6.596273 1.414868 7.057866 0.000000 7.136869 7.667101 9.031443 4.388800 5.237486 5.153134 2.855845 6.348656 2.448955 5.123340 2.451808 6.673959 7.320462 1.415540 6.287114 1.411946 7.299983 0.000000 2.569584 3.929874 4.962861 1.107739 2.137731 2.148707 2.151191 2.616005 2.714399 3.439463 3.363558 2.628343 4.022439 4.079587 4.600458 4.540758 4.837436 4.832798 0.000000 3.351616 2.531194 3.949788 2.208498 1.106809 2.769184 2.932763 3.820391 4.317005 3.075724 2.936111 2.184642 4.818047 5.342764 4.248784 4.304044 4.998722 5.343759 3.072470 0.000000 2.825992 3.099265 4.377371 2.185285 1.107423 3.492566 2.735047 4.388763 3.998834 4.269554 2.839834 2.139535 5.670803 4.995731 5.576969 4.126966 6.176061 5.054164 2.519211 1.789374 0.000000 2.848986 3.996145 4.538879 2.751792 3.528316 2.175780 4.050720 1.096614 4.374073 3.434193 5.301577 3.159100 2.180699 5.765436 3.918220 6.501561 3.444714 6.703228 2.360658 4.184425 4.349882 0.000000 5.100416 6.291783 7.390394 2.715200 4.209750 3.123473 2.176578 3.709146 1.097116 3.807182 3.428753 5.096310 4.736449 2.174378 4.814808 3.912408 5.216965 3.441191 2.553235 4.795469 4.462317 3.798234 0.000000 5.305874 4.848510 6.089395 2.780480 3.382246 2.179263 2.749705 3.435792 3.510724 1.096731 2.982401 4.442484 3.918070 4.290770 2.176561 3.869856 3.442837 4.448240 3.801113 2.922723 4.151100 4.340837 3.946893 0.000000 5.003916 4.756789 6.173696 2.831694 2.604889 3.791687 2.185087 5.142164 3.435414 3.814300 1.095546 4.112216 6.206022 3.914615 5.157164 2.167090 6.217586 3.434815 3.698157 2.295075 2.421730 5.536795 4.344874 3.096562 0.000000 4.978571 5.334453 5.567121 4.739240 5.460936 3.450540 5.866283 2.176863 6.069942 3.917675 7.014431 5.048863 1.096095 7.325684 3.438495 8.129753 2.179621 8.272447 4.702913 5.731488 6.467952 2.507562 5.453594 5.014079 7.217698 0.000000 7.336778 8.340462 9.573359 4.714616 5.996923 5.232245 3.454219 6.061244 2.174539 5.435948 3.915166 7.186074 6.940157 1.095928 6.402378 3.435779 7.098020 2.181255 4.790008 6.367775 5.980957 6.280059 2.499821 5.137305 5.010532 7.720022 0.000000 6.683450 5.976031 6.865760 4.752577 5.353787 3.450827 5.058369 3.917778 5.492419 2.176517 5.473400 5.920582 3.437905 6.246552 1.096185 6.230532 2.179963 6.589082 5.567186 4.867468 6.323207 5.014379 5.573639 2.502770 5.559844 4.346479 6.842407 0.000000 7.261452 7.240952 8.656732 4.773111 4.992641 5.644192 3.452473 7.018031 3.911415 5.426433 2.177504 6.514968 8.001904 3.436259 6.648362 1.096137 7.847955 2.177728 5.479202 4.764735 4.654088 7.450614 5.008526 4.502012 2.486211 9.039564 4.345438 6.815313 0.000000 6.567370 6.191065 6.650942 5.483397 6.164403 3.944822 6.255867 3.445396 6.521603 3.444827 7.089197 6.170502 2.182151 7.533703 2.182731 8.032913 1.095886 8.238409 5.911705 5.998921 7.242877 4.351430 6.183446 4.348123 7.233531 2.514688 7.969826 2.514006 8.794220 0.000000 8.211934 8.730334 10.104165 5.484430 6.302893 6.211487 3.951566 7.395132 3.443118 6.094686 3.446135 7.752040 8.317204 2.184143 7.185370 2.181085 8.230717 1.095723 5.904916 6.367269 6.066032 7.759608 4.347292 5.368487 4.338304 9.264572 2.517305 7.389980 2.513379 9.124333 0.000000 3.239163 1.020990 2.076017 3.867296 2.625414 3.932545 5.016511 4.351074 6.313614 4.286263 5.173854 2.108906 5.023887 7.470953 4.964517 6.536765 5.303089 7.572799 4.401454 2.238644 3.285624 4.576276 6.563048 4.498168 4.466174 5.677048 8.446249 5.586430 6.930507 6.111112 8.603805 0.000000 2.811035 2.021892 1.030705 4.913366 4.152779 4.702865 6.406728 4.243872 7.401487 5.489505 7.056164 2.740952 4.679980 8.757745 5.831400 8.470707 5.469486 9.237585 4.898104 4.394619 4.841883 4.003575 7.246280 6.154357 6.627123 4.798005 9.557286 6.677119 9.084498 6.105158 10.327350 2.738261 0.000000 2.860516 2.022246 1.029995 5.304607 4.173992 5.547414 6.673096 5.387075 7.790121 6.383292 7.109585 2.772657 6.092351 9.072164 6.986532 8.497073 6.858620 9.391598 5.260553 4.452234 4.506776 5.054450 7.781567 6.837746 6.538031 6.325988 9.941557 7.801639 8.991043 7.593563 10.453689 2.760662 1.689066 0.000000 0.5585411 0.2890682 0.2217498 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8977 LenP2D= 29495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.79D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.499196180157 -764.367519537384 0.131676642773 -764.718045848576 -0.350526311192 -764.753095118660 -0.035049270084 -764.845274687092 -0.092179568432 -764.852100922761 -0.006826235669 -764.852808542813 -0.000707620052 -764.852939187875 -0.000130645062 -764.852943547587 -0.000004359712 -764.852921577455 0.000021970131 -764.852921788470 -0.000000211015 -764.852921898640 -0.000000110170 -764.852922174186 -0.000000275546 -764.852922178630 -0.000000004444 -764.852922179656 -0.000000001025 -764.852922179740 -0.000000000084 -764.852922179728 0.000000000013 -764.852922180 17 7.622434601460e+02 -4.274882086326e+03 1.501039916125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 4160749568 MDV= 3905698820 LenX= 3905698820 LenY= 3905653435 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01158410e-01 9.29722918e-01 -1.82511096e+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 26 27 28 29 30 31 32 33 34 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014855077 -0.012230065 0.035586578 -0.017887098 -0.003740755 0.004729060 0.027762164 0.010667283 -0.011168647 0.008379032 0.007541860 0.008597383 -0.006885814 0.003094392 0.003528992 -0.013860786 0.044070884 0.008552094 0.049175792 0.003588168 0.005451524 0.000132545 -0.019921915 0.010116846 -0.018421515 -0.006522625 0.011976818 0.010352547 -0.012502473 -0.020773433 -0.016281225 0.007557577 -0.020202337 -0.023503212 0.002065667 -0.028953901 -0.002731725 -0.009906323 0.008341195 -0.008483249 -0.005912121 0.008713836 0.005629655 -0.003143786 -0.010441940 -0.005502484 0.004786989 -0.010411735 0.005544542 -0.012124615 -0.004450151 -0.013636307 0.001236704 -0.003843606 0.001733531 -0.000879810 0.004045606 -0.002328470 -0.000876382 -0.007176928 -0.006488962 0.004320660 0.002045868 -0.002881531 0.003586378 0.005386566 0.004664825 -0.002131114 0.004934414 -0.000581578 0.008573932 -0.000982458 0.008190417 0.002067215 -0.001338816 -0.000461161 -0.005524574 0.003972245 -0.004861994 -0.002507898 0.004068346 0.003759453 -0.001334822 -0.005938358 -0.002664283 0.003140156 -0.005706172 0.002728933 -0.006114213 -0.001575231 -0.006730569 0.000491297 -0.001322994 -0.013419694 0.000143275 -0.005474542 0.013809484 -0.014455178 -0.001518974 0.010893659 0.012896233 0.011232851 0.049175792 0.011947228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.893543881614 -764.893581374529 -0.000037492915 -764.893581433227 -0.000000058698 -764.893581470201 -0.000000036975 -764.893581527191 -0.000000056989 -764.893581530712 -0.000000003521 -764.893581530826 -0.000000000114 -764.893581530851 -0.000000000025 -764.893581530831 0.000000000020 -764.893581531 9 7.609580835882e+02 -4.238692888324e+03 1.483496728925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 4160749568 MDV= 3905698820 LenX= 3905698820 LenY= 3905653435 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.736951 -14.054059 -14.022055 -10.004055 -9.919484 -9.917174 -9.916354 -9.914278 -9.907788 -9.906735 -9.906209 -9.906172 -9.905419 -9.904870 -9.904556 -9.903383 -9.902370 -9.900858 -0.957383 -0.892693 -0.788044 -0.771724 -0.749329 -0.725641 -0.675633 -0.673271 -0.670181 -0.662126 -0.596598 -0.553585 -0.546841 -0.540131 -0.537484 -0.509759 -0.476874 -0.467005 -0.463896 -0.455697 -0.437822 -0.415563 -0.409242 -0.405719 -0.394591 -0.392997 -0.373205 -0.372863 -0.367087 -0.357756 -0.346729 -0.328666 -0.326746 -0.323407 -0.314430 -0.305253 -0.295457 -0.291994 -0.287679 -0.229737 -0.227660 -0.226508 -0.223896 -0.218743 -0.212446 -0.207311 -0.043618 -0.040677 -0.037794 -0.030144 -0.025810 0.047362 0.060945 0.086385 0.088223 0.093966 0.100618 0.109582 0.115397 0.116866 0.130070 0.132671 0.136880 0.138446 0.142333 0.148944 0.152659 0.158805 0.165631 0.172374 0.181044 0.193168 0.203743 0.209947 0.212649 0.223983 0.229324 0.235659 0.249882 0.255730 0.261396 0.276593 0.281410 0.281818 0.285398 0.303344 0.314586 0.318089 0.329556 0.338332 0.344578 0.350620 0.352153 0.353444 0.361907 0.366795 0.368473 0.375172 0.376737 0.390372 0.391830 0.395981 0.405093 0.409924 0.414521 0.424727 0.426002 0.429720 0.447174 0.450421 0.455473 0.457272 0.468273 0.476109 0.486909 0.490762 0.496641 0.509056 0.517417 0.534024 0.549989 0.551051 0.568938 0.578138 0.595067 0.603570 0.619937 0.622903 0.627353 0.633905 0.635889 0.647335 0.666947 0.669393 0.696382 0.726421 0.743839 0.750324 0.777942 0.794423 0.827689 0.837375 0.875030 0.897666 0.910815 0.913867 0.925045 0.931857 0.937095 0.943415 0.948790 0.954130 0.997265 1.004782 1.020811 1.033198 1.048024 1.072900 1.094181 1.106884 1.122113 1.133557 1.148460 1.177105 1.199763 1.217473 1.259484 1.293156 1.340917 1.368549 1.397253 1.410860 1.456585 1.493404 1.534243 1.720829 22.285921 22.384647 22.481665 22.547220 22.556935 22.560502 22.570877 22.627622 22.646196 22.670816 22.683860 22.694936 22.726275 22.777278 22.788025 31.402398 31.464119 41.569727 29.117645 22.046834 22.050429 15.956675 15.956661 15.955000 15.955340 15.955186 15.955570 15.955619 15.955918 15.954903 15.955803 15.955733 15.956340 15.954587 15.954433 15.954591 2.319218 2.303231 1.452523 1.492421 1.792326 1.627421 1.590175 1.611311 1.634829 1.637478 1.582594 1.543006 1.476370 1.523592 1.498609 1.409089 1.410199 1.162147 1.274103 1.063992 1.385058 1.254832 1.389352 1.324087 1.299096 1.335306 1.253689 1.209141 1.264557 1.644559 1.793509 1.316515 1.396662 1.131460 1.092273 1.374374 1.391121 1.384904 1.476047 1.750576 1.290041 1.263683 1.202146 1.832326 1.280927 2.190905 1.437700 1.413776 1.393408 1.501141 1.993338 1.555698 1.246406 1.337577 1.467161 1.564247 1.144777 1.686234 1.184135 1.633482 1.181660 1.177986 1.199650 1.238460 1.277354 1.380983 1.259192 1.317933 1.378553 1.547298 1.472093 1.453711 1.533249 1.472411 1.133482 1.218928 1.195366 1.174847 1.183597 1.344870 1.305163 1.251720 1.552353 1.460271 1.379234 1.541309 1.491998 1.429862 1.491771 1.701396 1.508382 1.714900 1.794779 1.901400 1.897958 1.670762 1.687390 1.783870 1.606289 1.683771 1.910727 2.104216 1.730396 1.644331 1.990093 1.884969 2.120452 2.050564 1.912874 2.226398 1.905816 2.293079 1.964253 2.087032 2.181898 1.959889 2.664913 2.081209 1.844530 2.073036 2.005218 1.946720 1.972612 2.198700 2.200365 1.980982 2.131792 2.986950 2.088622 3.096708 2.089652 2.147072 2.133826 1.991798 2.491251 2.848731 2.252449 2.407369 2.500210 2.617872 2.423946 2.863119 2.717545 2.729071 2.893010 2.926092 2.873405 2.856816 3.049293 2.884183 2.963214 2.900740 2.946032 2.947096 2.902915 3.016205 3.047677 3.001359 2.959227 2.895856 2.670179 2.663026 2.797330 2.629858 2.645192 2.731374 2.827814 2.772684 2.743914 3.146420 2.998508 3.277287 3.080024 2.927905 3.034508 5.192991 57.410513 57.405444 57.408422 57.410543 57.406647 57.406152 57.405931 57.391140 57.398088 57.397115 57.397064 57.399084 57.388715 57.380323 57.384602 80.091379 80.054787 105.843560 7.609580835882D+02 PT5571.600S 2017-05-30T07:03:35.000+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 32 33 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.194084 -0.430171 -0.442778 -0.355487 -0.683096 0.553679 0.519486 -0.403136 -0.413021 -0.391973 -0.370970 0.295377 -0.248604 -0.247074 -0.260645 -0.269512 -0.250009 -0.248864 0.256560 0.193940 0.261959 0.230980 0.237155 0.226611 0.219731 0.228328 0.230123 0.223774 0.226991 0.229816 0.232002 0.290032 0.278540 0.274340 0.00000 -9.91717 -9.91635 -9.91428 -9.90779 -9.90673 -9.90621 -9.90617 -9.90542 -9.90487 -9.90456 -9.90338 -9.90237 -9.90086 -0.95738 -0.89269 -0.78804 -0.77172 -0.74933 -0.72564 -0.67563 -0.67327 -0.67018 -0.66213 -0.59660 -0.55359 -0.54684 -0.54013 -0.53748 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0.01139 -0.26182 0.08710 0.07713 0.05495 0.03075 0.14453 0.02106 -0.00932 -0.00446 0.02290 0.01523 -0.00222 0.00245 -0.00643 -0.02547 0.00710 0.01413 -0.00519 0.00413 -0.00091 -0.00199 0.00600 -0.06939 0.05311 0.00403 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13252 0.85919 0.97219 0.85466 1.30760 1.03611 1.03498 0.45813 0.39360 0.22207 1.15920 0.83115 0.82956 0.70303 0.88963 1.20485 0.98607 0.11456 0.49442 0.16627 1.15942 0.83104 0.85125 0.76964 0.89650 0.97619 1.15706 0.25218 0.19105 0.41882 1.17427 0.81394 0.71675 0.69356 0.85810 0.85176 0.93230 0.03094 0.05635 0.22484 1.17425 0.81411 0.72319 0.68140 0.87122 0.90316 0.90615 0.13845 0.19106 0.16527 1.17443 0.81392 0.75466 0.40951 0.82051 0.86413 0.88790 0.06665 -0.06951 -0.20469 1.17441 0.81389 0.75223 0.43982 0.89592 0.82211 0.85641 -0.13399 0.02582 -0.09819 1.17439 0.81403 0.75240 0.56537 0.81943 0.88383 0.90947 0.18307 0.11214 0.23275 1.17439 0.81403 0.75172 0.55984 0.91814 0.82487 0.86991 0.04819 0.20866 0.22927 1.17438 0.81400 0.75057 0.55911 0.83812 0.88253 0.89423 0.20881 0.10705 0.16664 1.17437 0.81401 0.74858 0.56710 0.92506 0.83139 0.86235 0.05925 0.23098 0.19229 1.17458 0.81393 0.79048 0.25236 0.89202 0.71981 0.85354 0.09900 0.15972 0.02530 1.17442 0.81414 0.75502 0.52442 0.82682 0.88081 0.89570 0.21735 0.07827 0.06235 1.17442 0.81413 0.75538 0.52663 0.92384 0.81934 0.86000 0.05585 0.18402 0.11742 1.17442 0.81413 0.75511 0.52598 0.81938 0.87959 0.90458 0.13753 0.06779 0.15027 1.17441 0.81411 0.75336 0.53482 0.91435 0.82195 0.86783 0.00562 0.19071 0.17352 1.17442 0.81417 0.75469 0.53720 0.82278 0.89416 0.88557 0.16803 0.16764 0.02732 1.17442 0.81416 0.75472 0.53770 0.93491 0.81489 0.85349 0.13786 0.14430 0.07605 0.50944 0.22332 0.51349 0.27831 0.50701 0.24374 0.51400 0.22581 0.51562 0.24602 0.51572 0.23658 0.51949 0.24331 0.51624 0.25729 0.51608 0.25840 0.51625 0.26019 0.51645 0.25995 0.51602 0.25635 0.51591 0.25575 0.49317 0.18609 0.49652 0.19611 0.49731 0.19842 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 32 33 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271055 -0.378743 -0.503151 -0.352811 -0.568260 0.482504 0.451566 -0.446875 -0.399009 -0.395433 -0.405389 0.219275 -0.229305 -0.231023 -0.228776 -0.250675 -0.245984 -0.242500 0.267236 0.208201 0.249250 0.260189 0.238363 0.247696 0.237193 0.226471 0.225524 0.223567 0.223601 0.227627 0.228347 0.320740 0.307370 0.304268 0.00000 -1.08830197e-01 -4.72158696e-02 -8.60410939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2766 -0.1200 -2.1869 2.2076 -100.2027 -101.9336 -104.6785 -2.5594 1.2626 -6.7313 2.0690 0.3380 -2.4069 -2.5594 1.2626 -6.7313 -43.2629 -29.4234 1.2492 25.3068 -13.9518 28.5120 -12.0995 -20.6061 -11.5950 7.9557 -3901.8465 -1914.7569 -657.9390 72.4426 53.2935 48.5231 -33.9764 -170.7886 -92.2165 -979.5346 -800.3156 -424.7348 -49.6173 -24.6026 -5.5631 0 -764.8935815 5.414E-9 3.375E-6 1.5382161,0.2512648,-1.7894809,-1.9028627,0.9387421,-5.0045431 C01 [X(C15H16N2O1)] -0.1088302 -0.0472159 -0.8604109 @ -0.000000375 0.000003119 0.000001858 -0.000005708 0.000000256 0.000004172 0.000002383 0.000004899 -0.000002445 0.000001624 0.000004696 0.000000489 -0.000006481 0.000000572 -0.000002144 -0.000000588 -0.000001829 -0.000003115 -0.000003055 0.000000677 -0.000007875 0.000002318 -0.000000303 0.000002109 0.000003296 0.000000510 -0.000001473 -0.000001627 0.000003750 0.000005858 0.000005351 -0.000010209 0.000000642 0.000003441 0.000000595 -0.000009642 0.000002224 0.000004070 0.000003972 0.000003376 -0.000004840 0.000003985 0.000003496 -0.000003493 0.000001750 -0.000003729 -0.000008303 -0.000002766 0.000002561 0.000000895 0.000000442 0.000000164 0.000000277 -0.000004411 0.000000373 0.000001907 -0.000000793 0.000001770 0.000000523 -0.000000108 -0.000002154 0.000002869 -0.000000234 0.000000813 0.000003428 0.000001186 -0.000000660 0.000002115 0.000005849 -0.000001175 -0.000001134 -0.000001303 -0.000006993 -0.000005048 0.000002220 0.000002910 0.000003155 0.000002326 -0.000000114 -0.000002313 0.000001538 0.000002522 -0.000001598 0.000002295 -0.000002354 -0.000005211 -0.000000935 0.000003130 0.000000699 0.000003224 -0.000000936 -0.000005286 0.000000039 -0.000000761 0.000001923 -0.000001671 -0.000002301 0.000005639 -0.000001937 -0.000002741 0.000002992 -0.000003103 224.17329999999987 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,4,12,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s6;s7;s6;s7;s1s2s5;s8;s9;s10;s11;s13s15;s14s16;s4;s5;s5;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000064908 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,4,12,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s6;s7;s6;s7;s1s2s5;s8;s9;s10;s11;s13s15;s14s16;s4;s5;s5;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7551.inp" -scrdir="/scratch/" chk=000064908-Freq.chk nprocshared=4 mem=3GB #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 000064908 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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| 0.000189 0.000050 0.084107 0.025877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.577009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.3444787681 212 496 212 64 64 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 34 34 34 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 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,4,12,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s6;s7;s6;s7;s1s2s5;s8;s9;s10;s11;s13s15;s14s16;s4;s5;s5;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320730 0.000000 2.829092 1.421103 0.000000 2.992614 3.644651 4.865710 0.000000 2.464639 2.466298 3.815614 1.557873 0.000000 3.559920 3.812508 4.874297 1.539310 2.540248 0.000000 4.380862 4.962272 6.272428 1.533919 2.581155 2.551732 0.000000 3.440618 4.003495 4.706342 2.563396 3.424093 1.418435 3.758622 0.000000 5.249646 6.172405 7.400328 2.540228 3.873051 3.210834 1.420389 4.152678 0.000000 4.797186 4.485127 5.588671 2.577598 3.328740 1.419073 3.028093 2.441196 3.672758 0.000000 5.186693 5.334821 6.734274 2.597925 2.965794 3.578363 1.417458 4.922575 2.434459 3.663939 0.000000 1.269053 1.388458 2.468619 2.543572 1.530251 3.077660 3.908931 3.345997 5.027674 4.071317 4.482328 0.000000 4.606002 4.797853 5.286697 3.868566 4.636584 2.461143 4.928539 1.413782 5.221503 2.821609 6.010609 4.462161 0.000000 6.577836 7.417629 8.698795 3.851965 5.030151 4.499134 2.465767 5.495404 1.410471 4.686758 2.819266 6.306458 6.462188 0.000000 5.690139 5.203834 6.083085 3.876981 4.564421 2.460780 4.396084 2.821626 4.848965 1.412514 5.030246 5.027032 2.443288 5.790626 0.000000 6.530812 6.738166 8.141760 3.892395 4.370964 4.770972 2.464469 6.101805 2.815302 4.681087 1.415026 5.882965 7.118726 2.440476 5.944853 0.000000 5.615503 5.345624 5.949549 4.387550 5.109320 2.848941 5.191975 2.451307 5.520130 2.451226 6.060917 5.195425 1.413723 6.596272 1.414868 7.057866 0.000000 7.136870 7.667101 9.031443 4.388800 5.237486 5.153134 2.855845 6.348656 2.448955 5.123340 2.451807 6.673959 7.320462 1.415540 6.287114 1.411946 7.299983 0.000000 2.569584 3.929874 4.962861 1.107739 2.137731 2.148707 2.151191 2.616005 2.714399 3.439463 3.363559 2.628342 4.022438 4.079587 4.600458 4.540758 4.837436 4.832798 0.000000 3.351617 2.531194 3.949788 2.208498 1.106809 2.769183 2.932763 3.820392 4.317005 3.075725 2.936111 2.184642 4.818047 5.342764 4.248784 4.304044 4.998722 5.343759 3.072470 0.000000 2.825992 3.099265 4.377371 2.185286 1.107423 3.492566 2.735046 4.388764 3.998834 4.269553 2.839835 2.139535 5.670803 4.995731 5.576969 4.126966 6.176061 5.054164 2.519212 1.789374 0.000000 2.848986 3.996145 4.538879 2.751791 3.528316 2.175780 4.050719 1.096614 4.374072 3.434194 5.301577 3.159099 2.180699 5.765436 3.918220 6.501561 3.444715 6.703228 2.360657 4.184425 4.349882 0.000000 5.100417 6.291783 7.390394 2.715200 4.209751 3.123473 2.176579 3.709146 1.097117 3.807182 3.428753 5.096310 4.736449 2.174379 4.814808 3.912409 5.216965 3.441191 2.553236 4.795470 4.462317 3.798234 0.000000 5.305875 4.848510 6.089395 2.780480 3.382246 2.179263 2.749705 3.435793 3.510723 1.096731 2.982401 4.442484 3.918071 4.290769 2.176562 3.869855 3.442837 4.448239 3.801113 2.922723 4.151100 4.340837 3.946894 0.000000 5.003916 4.756789 6.173696 2.831694 2.604889 3.791687 2.185087 5.142165 3.435414 3.814300 1.095547 4.112215 6.206022 3.914615 5.157164 2.167090 6.217586 3.434815 3.698157 2.295075 2.421730 5.536794 4.344874 3.096561 0.000000 4.978572 5.334453 5.567121 4.739240 5.460936 3.450540 5.866283 2.176863 6.069942 3.917675 7.014431 5.048863 1.096095 7.325684 3.438494 8.129753 2.179620 8.272447 4.702912 5.731488 6.467951 2.507563 5.453594 5.014080 7.217698 0.000000 7.336778 8.340462 9.573359 4.714616 5.996923 5.232245 3.454219 6.061244 2.174539 5.435948 3.915165 7.186073 6.940157 1.095928 6.402377 3.435779 7.098020 2.181255 4.790008 6.367775 5.980957 6.280059 2.499821 5.137304 5.010532 7.720022 0.000000 6.683451 5.976030 6.865760 4.752576 5.353787 3.450827 5.058368 3.917777 5.492417 2.176517 5.473400 5.920581 3.437905 6.246550 1.096185 6.230531 2.179962 6.589081 5.567186 4.867467 6.323207 5.014379 5.573639 2.502770 5.559844 4.346478 6.842406 0.000000 7.261452 7.240952 8.656731 4.773111 4.992640 5.644191 3.452473 7.018031 3.911415 5.426432 2.177503 6.514967 8.001904 3.436258 6.648362 1.096137 7.847954 2.177728 5.479201 4.764735 4.654087 7.450613 5.008526 4.502011 2.486211 9.039564 4.345438 6.815312 0.000000 6.567370 6.191065 6.650942 5.483397 6.164403 3.944822 6.255867 3.445396 6.521602 3.444827 7.089197 6.170503 2.182151 7.533702 2.182731 8.032912 1.095886 8.238409 5.911705 5.998921 7.242877 4.351431 6.183446 4.348123 7.233531 2.514688 7.969826 2.514006 8.794219 0.000000 8.211935 8.730334 10.104166 5.484431 6.302894 6.211487 3.951566 7.395132 3.443118 6.094686 3.446135 7.752040 8.317205 2.184144 7.185370 2.181085 8.230718 1.095724 5.904916 6.367269 6.066033 7.759608 4.347293 5.368487 4.338304 9.264572 2.517305 7.389979 2.513380 9.124333 0.000000 3.239163 1.020990 2.076016 3.867297 2.625414 3.932545 5.016511 4.351075 6.313614 4.286264 5.173855 2.108907 5.023887 7.470954 4.964517 6.536765 5.303089 7.572799 4.401454 2.238645 3.285624 4.576276 6.563048 4.498168 4.466174 5.677048 8.446249 5.586430 6.930507 6.111112 8.603806 0.000000 2.811034 2.021891 1.030705 4.913366 4.152778 4.702864 6.406728 4.243871 7.401486 5.489505 7.056164 2.740952 4.679979 8.757745 5.831399 8.470706 5.469486 9.237584 4.898104 4.394619 4.841883 4.003574 7.246280 6.154357 6.627123 4.798005 9.557286 6.677118 9.084497 6.105158 10.327350 2.738261 0.000000 2.860515 2.022246 1.029994 5.304606 4.173992 5.547413 6.673095 5.387075 7.790120 6.383292 7.109585 2.772657 6.092350 9.072164 6.986532 8.497073 6.858620 9.391598 5.260553 4.452234 4.506776 5.054450 7.781567 6.837746 6.538031 6.325988 9.941557 7.801638 8.991043 7.593563 10.453689 2.760662 1.689066 0.000000 C15H16N2O 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 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,4,12,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:34O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s6;s7;s6;s7;s1s2s5;s8;s9;s10;s11;s13s15;s14s16;s4;s5;s5;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5585410 0.2890682 0.2217498 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= 9870 NPrTT= 50512 LenC2= 8977 LenP2D= 29495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.79D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.585813780553 -764.522653773161 0.063160007392 -764.781765655729 -0.259111882568 -764.792254975569 -0.010489319840 -764.883944003569 -0.091689028000 -764.892401124457 -0.008457120888 -764.893348160836 -0.000947036379 -764.893447260330 -0.000099099494 -764.893452401645 -0.000005141315 -764.893599728613 -0.000147326969 -764.893599889130 -0.000000160517 -764.893600084239 -0.000000195109 -764.893600306991 -0.000000222751 -764.893600322142 -0.000000015152 -764.893600323361 -0.000000001218 -764.893600323430 -0.000000000070 -764.893600323466 -0.000000000035 -764.893600323479 -0.000000000013 -764.893600323 18 7.609578618930e+02 -4.238692631946e+03 1.483496690962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736056. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.10D+02 6.40D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 8.43D+01 1.87D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 2.39D-01 5.05D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.12D-04 9.88D-04. 74 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 1.61D-08 1.76D-05. 4 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.13D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.13D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.447 -16.622 153.768 -13.345 7.346 146.897 338.304 -33.690 264.347 -42.843 19.619 329.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2420.200S 2017-05-30T07:13:53.000+02:00 -18.73693 -14.05406 -14.02205 -10.00404 -9.91949 -9.91717 -9.91635 -9.91430 -9.90779 -9.90673 -9.90620 -9.90617 -9.90543 -9.90488 -9.90457 -9.90338 -9.90239 -9.90087 -0.95738 -0.89269 -0.78805 -0.77173 -0.74933 -0.72564 -0.67563 -0.67327 -0.67018 -0.66212 -0.59660 -0.55358 -0.54684 -0.54013 -0.53749 -0.50976 -0.47688 -0.46701 -0.46390 -0.45571 -0.43782 -0.41556 -0.40924 -0.40572 -0.39459 -0.39300 -0.37320 -0.37286 -0.36708 -0.35775 -0.34672 -0.32867 -0.32674 -0.32341 -0.31443 -0.30525 -0.29546 -0.29200 -0.28768 -0.22973 -0.22766 -0.22650 -0.22389 -0.21874 -0.21244 -0.20730 -0.04361 -0.04067 -0.03779 -0.03014 -0.02581 0.04736 0.06095 0.08638 0.08822 0.09396 0.10058 0.10959 0.11540 0.11687 0.13007 0.13267 0.13688 0.13845 0.14234 0.14894 0.15266 0.15881 0.16563 0.17238 0.18104 0.19318 0.20375 0.20995 0.21266 0.22398 0.22934 0.23566 0.24989 0.25574 0.26135 0.27658 0.28141 0.28181 0.28542 0.30335 0.31459 0.31810 0.32957 0.33834 0.34460 0.35063 0.35216 0.35346 0.36190 0.36676 0.36846 0.37519 0.37670 0.39032 0.39182 0.39597 0.40508 0.40991 0.41450 0.42465 0.42603 0.42971 0.44715 0.45042 0.45547 0.45728 0.46826 0.47610 0.48691 0.49076 0.49663 0.50905 0.51742 0.53401 0.54999 0.55103 0.56893 0.57813 0.59506 0.60353 0.61994 0.62290 0.62736 0.63391 0.63588 0.64734 0.66698 0.66937 0.69638 0.72642 0.74380 0.75030 0.77796 0.79444 0.82771 0.83737 0.87501 0.89765 0.91081 0.91386 0.92504 0.93186 0.93710 0.94342 0.94880 0.95415 0.99726 1.00478 1.02082 1.03319 1.04803 1.07290 1.09419 1.10689 1.12213 1.13354 1.14845 1.17711 1.19977 1.21747 1.25948 1.29317 1.34092 1.36855 1.39726 1.41086 1.45660 1.49341 1.53423 1.72083 22.28591 22.38464 22.48167 22.54722 22.55694 22.56049 22.57087 22.62762 22.64620 22.67080 22.68386 22.69493 22.72627 22.77728 22.78802 31.40240 31.46412 41.56974 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 32 33 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271161 -0.378775 -0.503159 -0.352735 -0.568313 0.482195 0.451693 -0.446626 -0.398975 -0.395458 -0.405574 0.219502 -0.229318 -0.231050 -0.228735 -0.250640 -0.246000 -0.242528 0.267234 0.208200 0.249252 0.260129 0.238354 0.247728 0.237218 0.226501 0.225536 0.223552 0.223574 0.227653 0.228358 0.320739 0.307360 0.304268 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.271161 -0.058036 0.108468 -0.085500 -0.110861 0.482195 0.451693 -0.186497 -0.160621 -0.147729 -0.168356 0.219502 -0.002817 -0.005513 -0.005183 -0.027065 -0.018347 -0.014170 0.00000 1.81263675e-01 1.35754727e-01 -8.38568384e-01 2.07446819e+02 -1.66223417e+01 1.53768358e+02 -1.33448938e+01 7.34647550e+00 1.46897018e+02 -6.4890 -4.0221 -0.0009 -0.0006 0.0005 7.6299 24.1511 30.3955 45.0434 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 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|A|A|A|A|A|A|A|A|A 23.4111 30.0703 44.9143 52.1146 61.7217 86.8594 125.2677 137.4675 179.1343 215.6243 222.1806 243.6151 272.5728 294.6267 360.5227 401.1247 404.7033 442.2834 467.3302 528.2621 558.0276 578.3147 610.9269 616.4964 624.4005 634.7886 704.4168 707.4723 712.8730 746.8789 766.3724 774.0436 790.6740 851.9121 856.2624 858.1567 917.7139 925.5028 949.2461 965.5549 976.4423 979.2929 990.1945 990.9558 994.9075 995.1344 1018.3090 1028.0405 1036.9404 1078.4909 1083.9165 1122.2210 1170.4858 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