Gaussian 09 GINC-KIMIK2024 CBGUSER 000169741 EM64L-G09RevD.01 7-Sep-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 238.1353999999999 0 1 AuxInfo=1/0/N:10,18,12,13,16,17,8,14,11,15,9,5,6,7,2,1,3,4/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:31O1O1O1O1NNNCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s6s8;s8;s6;s11;s11;s2s5;s7;s12s15;s13s15;s14;s8;s10;s10;s10;s5;s6;s12;s13;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18020.inp" -scrdir="/scratch/" chk=000169741.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000169741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 8 8 8 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 9 14 7 7 8 14 23 9 11 24 15 9 10 19 20 21 22 12 13 16 25 17 26 18 16 17 27 28 29 30 31 1.2278 1.2282 1.2549 1.2549 1.44 1.3871 1.0163 1.3925 1.4152 1.0177 1.4198 1.5275 1.5209 1.0966 1.0951 1.0961 1.0952 1.3849 1.385 1.3949 1.0864 1.395 1.0798 1.5053 1.3949 1.3947 1.087 1.0873 1.0935 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 9 9 11 3 3 4 5 5 5 9 9 10 1 1 6 8 8 8 20 20 21 6 6 12 11 11 16 11 11 17 2 2 5 7 7 16 12 12 15 13 13 15 14 14 14 29 29 30 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 18 18 18 14 23 23 11 24 24 4 15 15 9 10 19 10 19 19 6 8 8 20 21 22 21 22 22 12 13 13 16 25 25 17 26 26 5 18 18 16 17 17 15 27 27 15 28 28 29 30 31 30 31 31 123.3376 117.8764 118.6054 127.6013 117.5351 114.8636 122.0191 118.9876 118.9933 108.4122 111.0116 107.8002 110.9097 109.4182 109.2229 127.0854 121.7893 111.089 110.9768 111.2825 110.906 107.5265 108.282 107.7181 119.2802 119.2803 121.4395 119.2803 121.2842 119.4354 119.2737 125.1516 115.5743 125.727 121.8446 112.4197 120.0017 119.9998 119.9985 120.0022 117.9719 122.026 120.0058 118.0471 121.947 109.6366 109.3716 110.4619 109.3038 108.584 109.4629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 23 23 23 8 8 23 23 11 11 24 24 9 9 24 24 3 3 4 4 5 5 10 10 19 19 5 5 5 9 9 9 19 19 19 6 6 13 13 6 6 12 12 11 11 25 25 11 11 26 26 2 2 2 5 5 5 7 7 17 17 7 7 16 16 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 8 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 9 10 19 9 10 19 2 18 2 18 1 8 1 8 12 13 12 13 16 17 16 17 1 6 1 6 1 6 20 21 22 20 21 22 20 21 22 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 29 30 31 29 30 31 12 27 12 27 13 28 13 28 -87.7523 150.1876 30.6002 87.2889 -34.7712 -154.3586 0.0002 178.9359 -175.0069 3.9288 2.1777 179.9979 -177.7742 0.046 -179.8921 0.1111 0.0609 -179.9359 -0.0091 179.9965 179.9826 -0.0119 -34.0622 147.9835 88.0601 -89.8942 -151.383 30.6627 -178.8646 61.4345 -58.461 60.5416 -59.1593 -179.0548 -60.131 -179.8319 60.2727 -179.9992 0.0015 -0.0025 179.9983 -179.9998 0.2368 0.0034 -179.76 0.0028 179.9942 -179.9979 -0.0065 -0.0047 -179.9506 179.7808 -0.1651 -16.3761 103.4589 -135.9993 164.641 -75.524 45.0178 -179.9986 0.0104 -0.0041 -179.9952 179.9995 -0.0567 0.0051 179.9489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 159 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7634 LenP2D= 24841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.36D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00345 0.00445 0.00677 0.01383 0.01431 0.01663 0.01683 0.01939 0.01983 0.02042 0.02153 0.02157 0.02157 0.02183 0.02213 0.02230 0.02250 0.03029 0.03474 0.04784 0.05109 0.05598 0.05605 0.05801 0.07011 0.07324 0.07682 0.09029 0.13854 0.15661 0.15857 0.15997 0.15999 0.16004 0.16009 0.16032 0.16080 0.16095 0.16297 0.16491 0.18134 0.19507 0.21942 0.22499 0.22906 0.23629 0.24578 0.24786 0.24966 0.25017 0.25122 0.25379 0.26218 0.28682 0.30233 0.32303 0.33990 0.34099 0.34213 0.34231 0.34328 0.34374 0.34443 0.35111 0.35158 0.35196 0.35597 0.36647 0.38843 0.40372 0.42499 0.42894 0.43806 0.44805 0.44954 0.46340 0.46499 0.47578 0.47649 0.48877 0.55382 0.66658 0.74645 0.81430 0.85392 0.90113 RFO step: Lambda=-2.05144373D-07. 1 2 3 0.00146791 0.00000102 0.00000000 0.00000222 0.00000208 0.00000208 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.38991 2.42244 2.44672 2.44530 2.80925 2.60373 1.93156 2.63081 2.66737 1.97482 2.78644 2.95351 2.89795 2.09368 2.08195 2.08632 2.08633 2.69631 2.69404 2.64836 2.07089 2.65507 2.06159 2.86913 2.67337 2.67029 2.06513 2.06581 2.08587 2.08476 2.08432 2.14148 2.04870 2.09249 2.23970 1.99314 2.04645 2.15962 2.06097 2.06259 1.94416 1.92305 1.85355 1.93632 1.87461 1.92996 2.18916 2.13487 1.95909 1.92014 1.93701 1.92851 1.86297 1.89654 1.91716 2.04120 2.15253 2.08945 2.10482 2.08543 2.09293 2.08858 2.08265 2.11194 2.11197 2.12679 2.04442 2.07989 2.08405 2.11924 2.07489 2.12378 2.08452 2.08938 2.11356 2.08024 1.90107 1.90773 1.97975 1.86925 1.89914 1.90370 -1.40463 2.72181 0.63113 1.77154 -0.38521 -2.47588 0.10739 -3.03165 -3.06962 0.07452 0.02400 -3.12974 3.06723 -0.08652 3.08571 -0.05942 0.04505 -3.10008 0.00159 -3.14056 -3.13911 0.00193 -1.95425 1.19906 0.19493 -2.93494 2.30605 -0.82383 -3.08203 1.14329 -0.98790 1.03985 -1.01801 3.13399 -1.03827 -3.09613 1.05586 3.13698 -0.00671 -0.00121 3.13829 -3.13683 0.00699 0.00113 -3.13823 0.00098 3.14134 -3.13851 0.00185 -0.00085 3.14132 3.13848 -0.00253 -1.04353 0.99342 3.12186 2.09549 -2.15075 -0.02230 3.14033 -0.00006 -0.00069 -3.14108 -3.14039 0.00064 0.00064 -3.14152 -0.00011 -0.00003 0.00002 0.00004 -0.00017 0.00002 -0.00001 0.00002 -0.00004 -0.00008 -0.00008 0.00009 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00005 0.00001 0.00000 -0.00005 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 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 -0.00001 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 -0.00023 0.00001 0.00000 0.00003 -0.00020 -0.00003 0.00000 0.00014 -0.00008 -0.00001 -0.00014 0.00023 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00008 -0.00003 0.00004 0.00003 -0.00007 0.00000 -0.00010 0.00011 0.00002 -0.00001 -0.00001 0.00002 0.00024 0.00013 -0.00009 -0.00005 -0.00032 0.00008 -0.00005 0.00017 -0.00012 0.00009 -0.00007 0.00009 -0.00004 -0.00006 -0.00002 0.00009 -0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00002 0.00007 -0.00010 -0.00008 0.00015 -0.00009 0.00001 0.00004 -0.00006 0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00001 -0.00017 0.00015 -0.00013 0.00029 -0.00011 0.00000 -0.00017 -0.00037 -0.00048 -0.00039 -0.00059 -0.00070 0.00022 -0.00089 0.00046 -0.00065 0.00028 0.00053 0.00065 0.00090 -0.00054 -0.00049 -0.00093 -0.00088 -0.00002 -0.00001 -0.00015 -0.00014 -0.00047 -0.00071 -0.00017 -0.00041 -0.00031 -0.00055 0.00106 0.00110 0.00110 0.00069 0.00073 0.00074 0.00108 0.00111 0.00112 0.00017 0.00017 0.00012 0.00012 -0.00020 -0.00024 -0.00015 -0.00019 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00001 0.00010 0.00005 0.00061 0.00094 0.00097 0.00173 0.00206 0.00208 -0.00008 -0.00006 -0.00009 -0.00007 0.00005 0.00009 0.00006 0.00011 -0.00007 -0.00005 0.00003 0.00005 -0.00041 0.00009 -0.00001 0.00005 -0.00003 -0.00020 -0.00015 0.00018 0.00005 0.00005 -0.00002 -0.00005 0.00002 0.00001 0.00000 -0.00006 0.00001 -0.00004 -0.00001 0.00006 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00011 0.00036 -0.00026 0.00008 0.00009 -0.00019 -0.00002 0.00003 -0.00002 0.00004 0.00022 0.00019 -0.00018 -0.00011 -0.00015 -0.00007 0.00011 -0.00004 -0.00014 -0.00002 0.00002 0.00014 -0.00009 0.00009 -0.00004 0.00004 0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00002 0.00003 -0.00017 0.00008 0.00009 0.00002 -0.00002 0.00000 0.00000 0.00009 -0.00008 0.00000 0.00007 -0.00007 0.00041 -0.00010 -0.00013 0.00005 -0.00007 -0.00014 -0.00045 -0.00041 -0.00045 -0.00017 -0.00013 -0.00018 -0.00016 0.00045 -0.00043 0.00018 -0.00002 0.00012 -0.00037 -0.00024 -0.00089 -0.00084 -0.00053 -0.00049 0.00003 0.00002 -0.00008 -0.00009 0.00014 0.00001 0.00032 0.00019 -0.00004 -0.00017 0.00119 0.00113 0.00101 0.00111 0.00105 0.00093 0.00146 0.00140 0.00128 0.00001 -0.00002 -0.00003 -0.00006 0.00001 0.00004 0.00005 0.00009 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00012 -0.00005 -0.00015 -0.00070 -0.00047 -0.00081 -0.00132 -0.00108 -0.00143 0.00005 0.00003 0.00006 0.00005 -0.00003 0.00007 -0.00004 0.00006 -0.00030 -0.00004 0.00003 0.00007 -0.00061 0.00006 -0.00001 0.00019 -0.00011 -0.00022 -0.00029 0.00041 0.00001 0.00002 -0.00003 -0.00004 0.00001 0.00005 -0.00001 -0.00006 0.00001 -0.00004 -0.00001 0.00011 0.00006 0.00001 0.00000 0.00000 -0.00008 -0.00005 0.00004 -0.00007 0.00031 -0.00024 -0.00002 0.00019 -0.00018 -0.00003 0.00003 0.00000 0.00028 0.00035 0.00010 -0.00022 -0.00043 -0.00007 -0.00012 0.00028 -0.00016 -0.00005 -0.00009 0.00012 0.00009 -0.00015 0.00007 0.00005 -0.00001 -0.00004 0.00002 -0.00009 0.00007 0.00002 0.00005 -0.00007 -0.00024 0.00023 0.00001 0.00003 0.00002 -0.00005 0.00002 0.00004 -0.00006 0.00003 0.00002 -0.00005 0.00024 0.00005 -0.00026 0.00034 -0.00019 -0.00014 -0.00062 -0.00077 -0.00093 -0.00057 -0.00072 -0.00088 0.00006 -0.00044 0.00002 -0.00048 0.00026 0.00065 0.00027 0.00067 -0.00143 -0.00133 -0.00146 -0.00137 0.00001 0.00001 -0.00023 -0.00023 -0.00033 -0.00071 0.00015 -0.00022 -0.00035 -0.00072 0.00225 0.00222 0.00211 0.00181 0.00178 0.00167 0.00254 0.00251 0.00240 0.00018 0.00015 0.00008 0.00006 -0.00019 -0.00020 -0.00010 -0.00010 -0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00011 0.00005 -0.00010 -0.00009 0.00047 0.00015 0.00041 0.00098 0.00066 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00017 0.00002 0.00017 2.38962 2.42240 2.44675 2.44537 2.80864 2.60380 1.93155 2.63100 2.66726 1.97460 2.78615 2.95392 2.89796 2.09371 2.08192 2.08628 2.08634 2.69636 2.69403 2.64829 2.07090 2.65503 2.06158 2.86925 2.67343 2.67030 2.06512 2.06581 2.08579 2.08471 2.08436 2.14141 2.04901 2.09225 2.23969 1.99333 2.04628 2.15959 2.06099 2.06260 1.94444 1.92340 1.85365 1.93609 1.87417 1.92989 2.18905 2.13515 1.95893 1.92009 1.93692 1.92863 1.86307 1.89639 1.91724 2.04125 2.15253 2.08941 2.10484 2.08535 2.09300 2.08861 2.08270 2.11187 2.11172 2.12702 2.04444 2.07992 2.08407 2.11919 2.07491 2.12381 2.08446 2.08942 2.11358 2.08019 1.90131 1.90777 1.97949 1.86959 1.89896 1.90357 -1.40525 2.72104 0.63020 1.77097 -0.38593 -2.47676 0.10745 -3.03209 -3.06960 0.07404 0.02426 -3.12909 3.06750 -0.08585 3.08428 -0.06076 0.04359 -3.10145 0.00159 -3.14055 -3.13934 0.00170 -1.95459 1.19835 0.19508 -2.93517 2.30570 -0.82455 -3.07978 1.14552 -0.98579 1.04166 -1.01623 3.13565 -1.03573 -3.09362 1.05826 3.13716 -0.00656 -0.00112 3.13834 -3.13702 0.00679 0.00104 -3.13833 0.00095 3.14131 -3.13850 0.00185 -0.00081 3.14121 3.13853 -0.00264 -1.04362 0.99389 3.12201 2.09590 -2.14977 -0.02164 3.14030 -0.00008 -0.00072 -3.14111 -3.14037 0.00080 0.00066 -3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000025 0.005282 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.370050e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 8 8 8 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 9 14 7 7 8 14 23 9 11 24 15 9 10 19 20 21 22 12 13 16 25 17 26 18 16 17 27 28 29 30 31 1.2647 1.2819 1.2947 1.294 1.4866 1.3778 1.0221 1.3922 1.4115 1.045 1.4745 1.5629 1.5335 1.1079 1.1017 1.104 1.104 1.4268 1.4256 1.4015 1.0959 1.405 1.0909 1.5183 1.4147 1.4131 1.0928 1.0932 1.1038 1.1032 1.103 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 9 9 11 3 3 4 5 5 5 9 9 10 1 1 6 8 8 8 20 20 21 6 6 12 11 11 16 11 11 17 2 2 5 7 7 16 12 12 15 13 13 15 14 14 14 29 29 30 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 18 18 18 14 23 23 11 24 24 4 15 15 9 10 19 10 19 19 6 8 8 20 21 22 21 22 22 12 13 13 16 25 25 17 26 26 5 18 18 16 17 17 15 27 27 15 28 28 29 30 31 30 31 31 122.6976 117.3821 119.8908 128.3255 114.1984 117.253 123.7372 118.0848 118.178 111.392 110.1826 106.2008 110.9428 107.4071 110.5787 125.4299 122.3188 112.2476 110.0159 110.9824 110.4957 106.7405 108.6639 109.8454 116.9521 123.3309 119.7167 120.5974 119.4865 119.9161 119.6671 119.3273 121.0055 121.0068 121.8561 117.1369 119.169 119.4075 121.4235 118.8824 121.6834 119.4341 119.7129 121.0981 119.189 108.9234 109.3048 113.4315 107.1001 108.8129 109.0741 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 23 23 23 8 8 23 23 11 11 24 24 9 9 24 24 3 3 4 4 5 5 10 10 19 19 5 5 5 9 9 9 19 19 19 6 6 13 13 6 6 12 12 11 11 25 25 11 11 26 26 2 2 2 5 5 5 7 7 17 17 7 7 16 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 8 8 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 9 10 19 9 10 19 2 18 2 18 1 8 1 8 12 13 12 13 16 17 16 17 1 6 1 6 1 6 20 21 22 20 21 22 20 21 22 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 29 30 31 29 30 31 12 27 12 27 13 28 13 -80.4796 155.948 36.1612 101.5016 -22.0708 -141.8576 6.1531 -173.7009 -175.8761 4.27 1.3751 -179.3212 175.7392 -4.957 176.798 -3.4047 2.5811 -177.6216 0.091 -179.9408 -179.8576 0.1106 -111.9704 68.7009 11.1688 -168.1599 132.1267 -47.202 -176.5875 65.5058 -56.6025 59.5793 -58.3275 179.5643 -59.4885 -177.3953 60.4965 179.7359 -0.3844 -0.0691 179.8106 -179.7271 0.4004 0.0649 -179.8076 0.0559 179.9853 -179.8233 0.1061 -0.0487 179.9845 179.8216 -0.1452 -59.79 56.9186 178.8695 120.0626 -123.2288 -1.2779 179.9278 -0.0032 -0.0398 -179.9708 -179.931 0.0365 0.0365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:10,18,12,13,16,17,8,14,11,15,9,5,6,7,2,1,3,4/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:31O1O1O1O1NNNCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s6s8;s8;s6;s11;s11;s2s5;s7;s12s15;s13s15;s14;s8;s10;s10;s10;s5;s6;s12;s13;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.005539 0.000000 7.541110 9.660450 0.000000 6.843195 9.488102 2.195277 0.000000 2.739671 2.328557 9.717397 9.336931 0.000000 2.346960 4.088681 6.309069 6.309194 3.568215 0.000000 6.543449 8.935345 1.254868 1.254879 8.869314 5.604724 0.000000 2.411786 2.903015 8.708113 8.537910 1.440019 2.408939 7.947100 0.000000 1.227770 3.492899 7.397469 7.062623 2.407596 1.392469 6.547964 1.527525 0.000000 3.223344 4.283157 9.297691 9.176649 2.440776 3.211161 8.572630 1.520907 2.510934 0.000000 2.999946 5.169829 4.921608 4.921729 4.842654 1.415207 4.189517 3.788910 2.519245 4.509455 0.000000 4.367135 6.017682 4.121804 4.721627 5.953856 2.416139 3.714120 4.789773 3.741345 5.407402 1.384864 0.000000 2.832374 5.707556 4.721535 4.121881 5.240962 2.416254 3.714094 4.439586 2.944087 5.174809 1.384995 2.415976 0.000000 3.544472 1.228174 10.083727 9.727277 1.387142 4.205209 9.261621 2.488647 3.243469 3.709955 5.380400 6.411256 5.773124 0.000000 5.236738 7.609687 2.305985 2.306062 7.484655 4.184880 1.419844 6.533389 5.153968 7.179360 2.769672 2.416012 2.415996 7.911090 0.000000 5.321891 7.203320 2.727672 3.569917 7.198815 3.690677 2.437652 6.097646 4.914400 6.702915 2.398564 1.394887 2.789710 7.616865 1.394852 0.000000 4.156208 6.946403 3.569717 2.727676 6.621438 3.690789 2.437509 5.826670 4.338438 6.516784 2.398655 2.789668 1.394956 7.088209 1.394715 2.415818 0.000000 4.458785 2.392706 11.305680 10.754513 2.404713 5.579322 10.410225 3.782592 4.474178 4.777508 6.686120 7.795543 6.883675 1.505258 9.102881 8.942046 8.159441 0.000000 3.240289 2.582174 8.677840 8.750167 2.059515 2.484557 8.038056 1.096582 2.156295 2.147994 3.872930 4.626897 4.774234 2.605662 6.623029 5.993104 6.107615 4.053956 0.000000 3.628507 4.954817 8.742694 8.805845 3.391549 3.008169 8.114358 2.169088 2.772887 1.095113 4.178580 4.873731 4.997309 4.577536 6.746371 6.152504 6.250885 5.766955 2.496832 0.000000 3.069743 4.888320 9.525858 9.186395 2.732537 3.686549 8.707984 2.173629 2.766920 1.096068 4.834964 5.867929 5.238515 4.114385 7.356655 7.063123 6.549670 4.951017 3.070453 1.767365 0.000000 4.183904 4.437824 10.284928 10.239109 2.703774 4.145661 9.601440 2.168271 3.469660 1.095205 5.495034 6.310000 6.227410 3.831906 8.200355 7.645101 7.577131 4.765196 2.496737 1.775168 1.769602 0.000000 2.921084 3.205509 10.279645 9.741804 1.016293 4.223502 9.365899 2.115432 2.921175 2.604153 5.436391 6.630595 5.666736 2.075310 8.004678 7.830854 7.033555 2.499365 2.941560 3.659104 2.503520 2.804433 0.000000 3.212013 4.088567 6.643022 6.941572 3.765825 1.017668 6.102865 2.468559 2.069980 3.141022 2.061446 2.536421 3.300847 4.345889 4.704276 3.925622 4.457880 5.811748 2.148351 2.772213 3.866392 3.910689 4.524010 0.000000 4.906072 5.987304 4.772639 5.677760 6.042977 2.658837 4.583809 4.792553 4.050896 5.330101 2.158876 1.086426 3.404294 6.472015 3.396704 2.148380 3.876055 7.929616 4.418521 4.699974 5.955327 6.107492 6.795161 2.336860 0.000000 2.155541 5.479156 5.638335 4.712892 4.789904 2.721632 4.537320 4.221216 2.701037 4.972344 2.192311 3.421900 1.079795 5.357004 3.362505 3.867173 2.100551 6.302942 4.761252 4.993765 4.862495 6.026439 5.069679 3.723512 4.336738 0.000000 6.348766 7.954502 2.460565 3.946317 8.074134 4.547320 2.698894 6.919732 5.847475 7.473586 3.371505 2.133000 3.876237 8.455766 2.176084 1.087017 3.414112 9.823704 6.699440 6.836317 7.907433 8.359542 8.751518 4.596844 2.438695 4.954108 0.000000 4.526614 7.534131 3.944924 2.459008 7.133620 4.548499 2.697483 6.488431 4.963944 7.173425 3.372408 3.876501 2.134106 7.587111 2.175372 3.413890 1.087287 8.514914 6.883630 6.995969 7.071356 8.249082 7.439039 5.398998 4.962927 2.372369 4.335386 0.000000 5.361197 2.538013 11.830183 11.345419 3.319719 6.270383 10.978980 4.597722 5.298353 5.665430 7.341468 8.362771 7.587258 2.137261 9.696406 9.492906 8.817462 1.093516 4.660812 6.611587 5.947850 5.577291 3.552102 6.424279 8.442011 7.069662 10.325599 9.189098 0.000000 4.195263 2.997220 11.102706 10.351734 2.791491 5.684387 10.129291 4.142211 4.502164 5.161968 6.643177 7.844277 6.617934 2.133803 8.879963 8.887732 7.826758 1.093387 4.594582 6.144860 5.153425 5.326184 2.695405 6.095341 8.124473 5.912986 9.830196 8.051292 1.783752 0.000000 4.899906 3.179022 12.033469 11.485694 2.583972 6.080898 11.132918 3.990056 4.901694 4.664079 7.280600 8.405151 7.514275 2.147849 9.796380 9.604972 8.836017 1.093771 4.344903 5.720583 4.748906 4.461491 2.366190 6.260083 8.493584 6.905191 10.488161 9.196410 1.776081 1.785714 0.000000 1.1165486 0.1485229 0.1449614 -14.07092 -14.03357 -10.02994 -10.00737 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13246 0.85921 0.97336 0.84203 1.32116 1.04103 1.04248 0.42985 0.29137 0.27430 1.13245 0.85925 0.97170 0.83801 1.15843 1.18449 1.06325 0.37877 0.41513 0.23686 1.13266 0.85890 0.98439 0.91931 1.17532 1.10791 1.04023 0.33766 0.34946 0.30364 1.13267 0.85889 0.98485 0.91959 1.32937 0.97956 1.01355 0.42189 0.27714 0.28791 1.15913 0.83119 0.82446 0.68661 1.07193 1.05832 1.00061 0.31198 0.23996 0.15791 1.15913 0.83108 0.82460 0.75024 0.98043 1.07729 1.07047 0.12806 0.34241 0.29513 1.15952 0.83050 0.89760 0.58311 1.02562 0.97612 0.97076 0.17186 0.19108 0.16613 1.17424 0.81407 0.72999 0.59582 0.83278 0.85499 0.95683 0.05607 0.05005 0.18209 1.17449 0.81398 0.79144 0.22123 0.90065 0.80117 0.80310 0.06643 0.09062 0.09194 1.17419 0.81427 0.72596 0.68993 0.93697 0.88134 0.91602 0.23918 0.14931 0.18171 1.17437 0.81397 0.77472 0.25558 0.83112 0.87307 0.89424 -0.10932 -0.01110 -0.04507 1.17427 0.81407 0.74604 0.54916 0.92260 0.86707 0.87232 0.10197 0.21138 0.17860 1.17428 0.81403 0.75152 0.55070 0.94439 0.84633 0.87073 0.04302 0.14931 0.17162 1.17452 0.81420 0.79639 0.19394 0.83549 0.82077 0.84609 0.10056 0.12509 0.06789 1.17426 0.81398 0.76862 0.30147 0.80846 0.90409 0.92085 -0.05667 0.00454 -0.03650 1.17436 0.81403 0.75639 0.54437 0.94109 0.83198 0.85533 0.12232 0.15597 0.16540 1.17436 0.81396 0.75543 0.57169 0.92732 0.84487 0.85331 0.10577 0.18862 0.16803 1.17415 0.81428 0.72779 0.70645 0.89942 0.91754 0.94549 0.17343 0.18916 0.25375 0.51603 0.21948 0.51301 0.26265 0.51160 0.25303 0.51117 0.23887 0.49675 0.18331 0.49887 0.18523 0.51758 0.23886 0.50830 0.16987 0.51033 0.19946 0.51032 0.19809 0.50782 0.22988 0.50837 0.23891 0.51234 0.26618 -7.0214 -4.7127 -1.1168 8.5298 -128.9861 -98.3373 -109.1919 -0.3287 12.8825 -5.0799 -16.8144 13.8345 2.9799 -0.3287 12.8825 -5.0799 -309.1438 -0.6706 -4.6936 -5.9726 -32.8192 -53.8590 32.7514 -12.5420 6.2752 8.9280 -8973.6494 -804.2986 -570.3747 -242.0863 176.6940 -2.9707 -11.5558 32.5237 -19.9216 -1430.0999 -1490.3502 -218.1940 18.9013 16.8460 26.1392 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 0 238.1353999999999 AuxInfo=1/0/N:10,18,12,13,16,17,8,14,11,15,9,5,6,7,2,1,3,4/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:31O1O1O1O1NNNCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s6s8;s8;s6;s11;s11;s2s5;s7;s12s15;s13s15;s14;s8;s10;s10;s10;s5;s6;s12;s13;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.557860 0.000000 7.707140 8.028870 0.000000 7.029479 8.638036 2.282929 0.000000 3.449751 2.315478 9.170374 9.240380 0.000000 2.361965 2.776996 6.393191 6.422586 3.034677 0.000000 6.707522 7.677205 1.294746 1.293995 8.531216 5.695193 0.000000 2.481070 2.848119 8.846318 8.733702 1.486590 2.455296 8.106273 0.000000 1.264688 3.317963 7.529392 7.234079 2.519452 1.392165 6.689844 1.562932 0.000000 2.821100 4.292702 10.069574 9.703666 2.476840 3.779392 9.220474 1.533529 2.551052 0.000000 3.001724 3.823508 5.027409 5.026902 4.349946 1.411514 4.285561 3.833722 2.523425 5.054034 0.000000 4.403607 3.941995 4.175879 4.801544 5.120966 2.419477 3.771090 4.825978 3.757602 6.196319 1.426828 0.000000 2.926626 5.143970 4.812953 4.185523 5.248979 2.497233 3.781874 4.591395 3.060529 5.521402 1.425624 2.466762 0.000000 4.393779 1.281902 8.819652 9.222400 1.377836 3.201441 8.360931 2.514232 3.278644 3.752577 4.376819 4.765569 5.523212 0.000000 5.335881 6.288160 2.376579 2.377102 7.078589 4.220866 1.474520 6.634420 5.234881 7.772567 2.811042 2.425009 2.436979 6.949638 0.000000 5.401614 5.291653 2.775119 3.653213 6.467606 3.715085 2.491770 6.162087 4.967642 7.473628 2.456731 1.401450 2.847045 6.106063 1.414688 0.000000 4.280729 6.236917 3.653647 2.780865 6.568373 3.761815 2.493410 5.978861 4.460872 6.923827 2.447296 2.828400 1.405004 6.712785 1.413058 2.466274 0.000000 5.656549 2.450081 9.681109 10.196712 2.472236 4.573351 9.310808 3.873931 4.652398 4.879600 5.604520 5.840571 6.717993 1.518279 7.970209 7.082532 7.820909 0.000000 3.222311 2.560886 8.856988 8.938099 2.087228 2.605843 8.216699 1.107929 2.169405 2.184863 3.977078 4.762619 4.915636 2.633655 6.751312 6.129990 6.248385 4.075679 0.000000 2.824633 4.935015 10.077917 9.596429 3.431556 4.007514 9.182678 2.173034 2.787357 1.101719 5.162645 6.357040 5.484615 4.614810 7.767772 7.568776 6.851809 5.858836 2.519410 0.000000 2.686246 4.875364 10.221539 9.680448 2.789086 4.132308 9.298605 2.187031 2.793003 1.104031 5.281989 6.519155 5.548126 4.161323 7.885140 7.724850 6.924467 5.118186 3.106304 1.770132 0.000000 3.915122 4.523886 10.985099 10.731273 2.710580 4.612713 10.192582 2.180877 3.516143 1.104038 5.960150 6.995789 6.547858 3.881461 8.730647 8.324962 7.952242 4.820950 2.534306 1.791977 1.807034 0.000000 3.794722 3.228763 9.884234 9.832038 1.022137 3.854912 9.195615 2.156946 3.138920 2.579405 5.100985 5.946104 5.845924 2.084918 7.763770 7.245643 7.162987 2.622569 2.934031 3.657150 2.556680 2.671526 0.000000 3.232779 1.813273 6.728626 7.071818 2.739262 1.045029 6.204936 2.464291 2.054966 3.963604 2.106036 2.560286 3.411769 2.516279 4.757406 3.959380 4.553128 3.898828 2.324064 4.321886 4.472898 4.594202 3.688601 0.000000 4.900057 3.274430 4.837873 5.774759 4.884126 2.623710 4.656161 4.759668 4.011770 6.233391 2.185417 1.095870 3.456832 4.272893 3.422517 2.167234 3.924224 5.275150 4.532759 6.484016 6.673561 6.895242 5.774152 2.304281 0.000000 2.210762 5.474238 5.786255 4.853194 5.116197 2.745068 4.668699 4.328473 2.772560 4.988205 2.178557 3.451336 1.090946 5.655856 3.433731 3.937861 2.177920 6.873594 4.810137 4.878078 4.882933 6.068078 5.588904 3.776021 4.351922 0.000000 6.443360 5.763920 2.431246 3.976554 7.206751 4.601416 2.691413 7.002888 5.919390 8.378336 3.457823 2.183371 3.939504 6.673488 2.171420 1.092817 3.447143 7.536112 6.880559 8.503272 8.679494 9.171982 8.010788 4.663595 2.522049 5.030407 0.000000 4.741290 7.238709 3.975964 2.435260 7.367993 4.669951 2.690543 6.720999 5.164746 7.505854 3.447734 3.921189 2.180756 7.631337 2.167597 3.446000 1.093179 8.727439 7.067882 7.361227 7.401607 8.574477 7.882138 5.536422 5.017055 2.531606 4.332128 0.000000 6.499139 2.765599 10.319996 10.989267 3.185896 5.281661 10.036688 4.472810 5.418076 5.431922 6.344420 6.454913 7.550280 2.147212 8.704916 7.707562 8.645001 1.103795 4.443374 6.371993 5.815012 5.196683 3.396216 4.473488 5.748863 7.751989 8.067937 9.595220 0.000000 5.992680 2.753795 9.138686 9.769777 3.208438 4.710079 8.852164 4.546561 5.018037 5.681009 5.508811 5.560136 6.616282 2.151677 7.595658 6.677243 7.577887 1.103208 4.778564 6.629792 5.840437 5.762240 3.393834 4.053897 4.985907 6.893876 7.039864 8.494221 1.775261 0.000000 5.773435 3.368700 10.402784 10.741642 2.594307 5.122240 9.944522 4.077445 4.935059 4.790203 6.192360 6.602521 7.160573 2.203078 8.597477 7.834216 8.309366 1.102973 4.488720 5.852434 4.842635 4.650837 2.296606 4.608987 6.156761 7.171822 8.364397 9.137153 1.794469 1.796915 0.000000 0.8927792 0.1744644 0.1519197 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7745 LenP2D= 25134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.65D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -890.449079606595 -890.490356459911 -0.041276853316 -884.143018162042 6.347338297869 -890.529444587790 -6.386426425748 -889.671905131523 0.857539456266 -890.933125500963 -1.261220369440 -890.944396769669 -0.011271268706 -890.954655750246 -0.010258980577 -890.960579823460 -0.005924073215 -890.961582845578 -0.001003022117 -890.961630120285 -0.000047274707 -890.961638307499 -0.000008187214 -890.961666101380 -0.000027793881 -890.961663244291 0.000002857089 -890.961666763297 -0.000003519006 -890.961666771058 -0.000000007762 -890.961666868592 -0.000000097533 -890.961666901280 -0.000000032689 -890.961666903773 -0.000000002493 -890.961666903946 -0.000000000173 -890.961666903976 -0.000000000030 -890.961666903978 -0.000000000001 -890.961666904 22 8.881801356952e+02 -4.590750758532e+03 1.557537673539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76243960e+00 -1.85413501e+00 -4.39391640e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007147436 0.030359676 -0.032471843 0.028181097 -0.006311237 0.046574034 0.028803763 -0.027341542 0.035791857 0.009247199 0.036163264 -0.036905801 -0.010863197 -0.001672548 0.004297680 0.013426344 0.000649430 0.000589568 -0.000139150 -0.000088241 0.000093880 -0.003535702 0.001887608 0.003992240 -0.002496604 -0.032244749 0.031098055 -0.000627211 -0.007362078 -0.005271709 -0.041136200 -0.004098590 -0.006259558 0.015431110 -0.007551966 0.011202170 0.021387691 0.022033621 -0.018561431 -0.020551592 0.003206614 -0.040199497 -0.018369566 -0.004172564 0.000293395 -0.000509315 -0.014044347 0.015055949 -0.004838302 0.007572751 -0.009030745 -0.007522060 0.002309661 -0.000387625 -0.000777947 0.000354928 0.007300978 0.003830726 -0.004802636 0.000242660 0.000870800 0.001866945 -0.006324564 -0.004542468 -0.001959455 0.002809583 -0.000642512 0.001045983 -0.003309382 -0.004798615 -0.000946225 0.003677377 -0.002508066 -0.004011713 0.004050866 -0.011413944 -0.002396776 -0.000141448 0.006991992 0.001353120 0.000180694 0.006230821 0.001935041 -0.000624491 -0.000530037 0.002817979 0.002821857 0.000399249 0.006298713 -0.005045154 -0.006145739 -0.000850667 -0.005539595 0.046574034 0.014751596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.994317385104 -890.994360596061 -0.000043210956 -890.994358924719 0.000001671342 -890.994439580337 -0.000080655618 -890.994439497061 0.000000083275 -890.994439736194 -0.000000239133 -890.994439710539 0.000000025655 -890.994439872588 -0.000000162049 -890.994439882879 -0.000000010291 -890.994439883117 -0.000000000237 -890.994439883143 -0.000000000026 -890.994439883141 0.000000000002 -890.994439883 12 8.869506093962e+02 -4.596788524854e+03 1.561479072044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787606 -18.787502 -18.769620 -18.764862 -14.199101 -14.067220 -14.054183 -10.039254 -10.026927 -9.981547 -9.980742 -9.966465 -9.935220 -9.932979 -9.932072 -9.930994 -9.923624 -9.916192 -1.095909 -0.984521 -0.973955 -0.940218 -0.884306 -0.879339 -0.807770 -0.747014 -0.728374 -0.704525 -0.690577 -0.657577 -0.607968 -0.588952 -0.575854 -0.555486 -0.530586 -0.511535 -0.493363 -0.478415 -0.468380 -0.456712 -0.455055 -0.441585 -0.425080 -0.415083 -0.410941 -0.402536 -0.400567 -0.390583 -0.387565 -0.381673 -0.373980 -0.366878 -0.356928 -0.354494 -0.344783 -0.337446 -0.328050 -0.293950 -0.266467 -0.258799 -0.249999 -0.245949 -0.243787 -0.226500 -0.224553 -0.221212 -0.127795 -0.069769 -0.060378 -0.058722 -0.017623 0.027117 0.060785 0.066317 0.077686 0.085198 0.087879 0.101759 0.110549 0.112211 0.121717 0.124580 0.142353 0.144610 0.145397 0.149336 0.153870 0.160782 0.165785 0.170632 0.172967 0.176109 0.191605 0.196576 0.213702 0.223097 0.236830 0.240369 0.246683 0.247790 0.256177 0.269478 0.273578 0.280590 0.290546 0.298982 0.303531 0.308607 0.320076 0.323709 0.326379 0.330216 0.343030 0.355185 0.358990 0.365859 0.367397 0.376270 0.386997 0.391739 0.406724 0.413719 0.429977 0.443421 0.447249 0.452304 0.462777 0.470597 0.474326 0.497475 0.499467 0.525235 0.541563 0.545603 0.557451 0.577910 0.588053 0.596735 0.599007 0.613736 0.630284 0.640898 0.666558 0.682599 0.686252 0.694785 0.732333 0.748984 0.755385 0.769675 0.784114 0.801549 0.816455 0.855705 0.859614 0.880320 0.889904 0.898017 0.902999 0.909918 0.929086 0.953699 0.978830 0.984284 0.993830 1.027170 1.030853 1.037604 1.054493 1.071135 1.091812 1.100504 1.108773 1.143692 1.175028 1.204469 1.256230 1.278371 1.300423 1.341971 1.360436 1.430610 1.460158 1.478913 1.551185 1.667863 1.690696 1.757634 22.260025 22.353257 22.431273 22.531759 22.551599 22.553181 22.583361 22.601279 22.618188 22.695670 22.750737 31.355564 31.442527 31.513918 41.460185 41.519771 41.533616 41.568083 29.116870 29.117052 29.117719 29.117145 22.046894 22.045462 22.043362 15.959122 15.957246 15.958246 15.956806 15.954558 15.954382 15.954188 15.954389 15.955136 15.954161 15.956093 2.490577 2.368112 2.523833 2.816299 2.157921 2.066323 1.639461 1.662553 1.765239 1.633561 1.494401 1.819327 1.715787 1.491695 1.694719 1.865870 1.573526 1.367629 1.537192 2.202553 1.256814 1.694907 1.664233 1.994776 1.223508 1.376335 1.901936 1.333002 1.255324 1.371950 1.614755 1.817808 1.800467 1.399993 1.279750 1.470048 1.435210 1.431680 1.424273 1.629052 2.109091 2.012874 1.598523 2.379077 2.355525 2.582943 2.343163 1.712878 2.435002 2.126139 1.465017 2.055484 2.009311 1.246403 1.549001 2.086798 1.383849 1.594884 1.782444 2.093757 1.453289 1.494223 1.689717 1.419067 1.113914 1.261748 1.485702 1.521964 1.203239 1.938456 1.839583 1.699607 1.880680 1.547581 1.755914 1.858054 1.817562 1.427415 1.553458 1.335472 1.475774 1.842029 1.461488 1.674326 1.814238 1.767053 1.624350 1.532392 1.473494 1.815579 1.778434 1.883967 1.567676 1.512308 2.022105 1.899614 1.675518 2.059797 2.529329 1.933019 1.936482 1.906174 2.053882 2.448443 2.458525 2.307152 2.370885 2.398015 2.036526 1.673368 2.150889 3.021472 2.158467 2.110630 2.127788 2.617746 2.348156 2.256118 2.313868 2.482963 2.977872 2.576566 2.348885 2.028632 2.285786 2.635042 2.616134 2.426580 2.428943 2.466629 2.459199 2.608681 2.572652 2.835496 2.451021 2.595258 2.487558 3.083210 2.715520 2.715729 2.696278 2.840441 2.893745 2.833539 2.876541 2.815568 2.929243 2.762435 2.990296 2.739055 2.847956 2.630738 2.749919 2.753184 2.773465 2.694397 2.592824 2.580510 2.895128 2.804611 2.754166 3.890373 3.047828 3.646426 3.223777 3.855656 4.863280 5.076056 5.075316 5.360957 57.410363 57.407647 57.405899 57.412447 57.404930 57.405673 57.386999 57.392161 57.379751 57.398795 57.382999 80.066796 80.073617 80.071544 105.851994 105.846144 105.844684 105.838495 8.869506093962D+02 PT4877.200S Thu Sep 7 13:10:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.207246 -0.238362 -0.209486 -0.205423 -0.342092 -0.458840 0.027712 -0.246928 0.244946 -0.708873 0.548426 -0.437490 -0.315938 0.225066 0.396892 -0.361229 -0.403367 -0.801463 0.264488 0.224346 0.235375 0.249957 0.319944 0.315899 0.243558 0.321835 0.290210 0.291589 0.262297 0.252714 0.221480 0.00000 -14.06722 -14.05418 -10.03925 -10.02693 -9.98155 -9.98074 -9.96647 -9.93522 -9.93298 -9.93207 -9.93099 -9.92362 -9.91619 -1.09591 -0.98452 -0.97395 -0.94022 -0.88431 -0.87934 -0.80777 -0.74701 -0.72837 -0.70452 -0.69058 -0.65758 -0.60797 -0.58895 -0.57585 -0.55549 -0.53059 -0.51153 -0.49336 -0.47841 -0.46838 -0.45671 -0.45506 -0.44158 -0.42508 -0.41508 -0.41094 -0.40254 -0.40057 -0.39058 -0.38757 -0.38167 -0.37398 -0.36688 -0.35693 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13252 0.85918 0.97443 0.86011 1.27915 1.03877 1.05873 0.41131 0.38564 0.23926 1.13248 0.85927 0.96331 0.87914 1.06269 1.17129 1.15661 0.32108 0.40896 0.37001 1.13276 0.85884 0.99011 0.92969 1.30125 1.03578 0.95013 0.42511 0.36144 0.23556 1.13276 0.85884 0.99038 0.92958 1.19652 1.07894 1.01152 0.36762 0.38394 0.26767 1.15921 0.83110 0.83093 0.69771 1.08066 1.02110 0.99712 0.36746 0.23478 0.14600 1.15916 0.83102 0.82429 0.77367 0.98442 1.11238 1.02348 0.14331 0.42664 0.17550 1.15966 0.83047 0.89408 0.64766 1.00231 0.96407 0.94213 0.18161 0.29506 0.06358 1.17434 0.81405 0.72926 0.62058 0.84983 0.80239 0.94570 0.07368 0.05184 0.16177 1.17456 0.81406 0.78927 0.26337 0.89136 0.74463 0.83665 0.07030 0.16495 0.03997 1.17420 0.81433 0.72317 0.71354 0.90931 0.92355 0.89058 0.20241 0.22959 0.14570 1.17442 0.81407 0.77053 0.31592 0.82465 0.79033 0.94704 -0.09096 0.15731 -0.19182 1.17434 0.81409 0.74754 0.57446 0.92205 0.79549 0.91083 0.13943 0.22892 0.11911 1.17434 0.81407 0.75108 0.56415 0.90341 0.78637 0.93769 0.01639 0.22621 0.14904 1.17460 0.81422 0.79785 0.22221 0.80650 0.84153 0.81698 0.08049 0.07731 0.06351 1.17437 0.81403 0.76633 0.36017 0.77886 0.85421 0.94875 -0.05757 0.18843 -0.21895 1.17439 0.81405 0.75592 0.55398 0.91234 0.76496 0.93656 0.09027 0.20871 0.13201 1.17439 0.81401 0.75510 0.57508 0.93277 0.75275 0.92593 0.12181 0.20014 0.11093 1.17418 0.81434 0.72644 0.71532 0.91087 0.89188 0.94053 0.19462 0.17166 0.21968 0.50891 0.20857 0.50684 0.24198 0.50654 0.25616 0.50897 0.26583 0.49226 0.18646 0.46409 0.16411 0.51236 0.23038 0.50463 0.18342 0.50671 0.20694 0.50663 0.20829 0.50198 0.23555 0.50278 0.23556 0.50946 0.27278 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.239114 -0.324830 -0.220668 -0.217763 -0.366060 -0.453868 0.019365 -0.223457 0.210884 -0.726384 0.488513 -0.426246 -0.322749 0.304806 0.391375 -0.343175 -0.362908 -0.759521 0.282519 0.251178 0.237301 0.225198 0.321280 0.371796 0.257261 0.311948 0.286349 0.285086 0.262471 0.261654 0.217757 0.00000 -4.21897289e+00 -7.67186252e-02 -7.31005330e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.7236 -0.1950 -0.1858 10.7269 -113.5269 -102.3566 -111.5879 -10.6301 1.7355 -0.5416 -4.3698 6.8005 -2.4307 -10.6301 1.7355 -0.5416 -351.7601 33.9700 18.2741 -18.9938 -16.0510 -35.6261 11.8604 20.6879 5.6006 -11.7406 -7622.8156 -697.7040 -1089.2145 -745.3799 -158.8352 -362.9954 -262.7842 -147.0180 -287.8825 -1227.7946 -1351.4356 -304.2613 -81.2759 -59.6389 -162.5036 0 -890.9944399 5.476E-9 5.224E-5 -3.2488138,5.0560032,-1.8071894,-7.9031923,1.2902829,-0.4026296 C01 [X(C11H13N3O4)] -4.2189729 -0.0767186 -0.0731005 @ -0.000011645 0.000031657 0.000105210 -0.000020263 -0.000014191 -0.000041226 0.000010526 -0.000004324 0.000024641 0.000027174 -0.000015160 -0.000026756 0.000115977 -0.000189323 -0.000094709 -0.000001233 0.000002872 0.000058453 -0.000111021 -0.000002274 0.000003939 -0.000173034 0.000217087 0.000095488 0.000075400 -0.000059635 -0.000166366 0.000014169 -0.000008657 -0.000046880 -0.000042018 -0.000007092 0.000000206 0.000038770 0.000021505 0.000014874 0.000020252 -0.000005639 0.000007835 -0.000021214 0.000008320 0.000044520 0.000093682 0.000009878 -0.000004171 -0.000051646 -0.000011288 0.000017330 -0.000033078 -0.000002555 -0.000008620 0.000009260 0.000002285 0.000060322 0.000020356 -0.000023682 -0.000006274 -0.000011891 -0.000000274 0.000024902 0.000015668 -0.000002473 0.000015615 -0.000006863 -0.000004660 -0.000003452 -0.000010844 0.000024733 0.000037115 0.000057530 0.000011569 -0.000055317 -0.000010692 -0.000002331 -0.000004432 -0.000001805 -0.000002109 0.000001774 0.000009556 0.000000642 -0.000002471 0.000010490 -0.000005323 0.000007727 -0.000006907 0.000016292 -0.000031919 -0.000003649 0.000007213 -0.000019924 -0.000001006 0.000006937 -0.000007430 238.1353999999999 AuxInfo=1/0/N:10,18,12,13,16,17,8,14,11,15,9,5,6,7,2,1,3,4/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:31O1O1O1O1NNNCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s6s8;s8;s6;s11;s11;s2s5;s7;s12s15;s13s15;s14;s8;s10;s10;s10;s5;s6;s12;s13;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000169741 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1353999999999 0 1 AuxInfo=1/0/N:10,18,12,13,16,17,8,14,11,15,9,5,6,7,2,1,3,4/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:31O1O1O1O1NNNCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s6s8;s8;s6;s11;s11;s2s5;s7;s12s15;s13s15;s14;s8;s10;s10;s10;s5;s6;s12;s13;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19028.inp" -scrdir="/scratch/" chk=000169741-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 000169741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000194 0.000049 0.039463 0.010109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.016232e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.3644323602 206 484 206 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:10,18,12,13,16,17,8,14,11,15,9,5,6,7,2,1,3,4/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:31O1O1O1O1NNNCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s6s8;s8;s6;s11;s11;s2s5;s7;s12s15;s13s15;s14;s8;s10;s10;s10;s5;s6;s12;s13;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.557860 0.000000 7.707140 8.028870 0.000000 7.029479 8.638035 2.282929 0.000000 3.449751 2.315478 9.170373 9.240379 0.000000 2.361965 2.776996 6.393191 6.422586 3.034676 0.000000 6.707522 7.677205 1.294746 1.293995 8.531216 5.695194 0.000000 2.481070 2.848119 8.846317 8.733702 1.486590 2.455295 8.106273 0.000000 1.264688 3.317963 7.529391 7.234078 2.519452 1.392164 6.689844 1.562931 0.000000 2.821100 4.292702 10.069573 9.703666 2.476839 3.779391 9.220473 1.533528 2.551052 0.000000 3.001724 3.823508 5.027409 5.026901 4.349946 1.411514 4.285561 3.833722 2.523424 5.054033 0.000000 4.403607 3.941995 4.175878 4.801544 5.120966 2.419477 3.771090 4.825978 3.757602 6.196318 1.426827 0.000000 2.926625 5.143970 4.812953 4.185523 5.248978 2.497233 3.781875 4.591395 3.060528 5.521401 1.425624 2.466762 0.000000 4.393779 1.281902 8.819651 9.222400 1.377837 3.201441 8.360931 2.514233 3.278644 3.752577 4.376820 4.765568 5.523212 0.000000 5.335881 6.288160 2.376579 2.377101 7.078589 4.220866 1.474520 6.634420 5.234881 7.772566 2.811042 2.425009 2.436979 6.949638 0.000000 5.401614 5.291653 2.775119 3.653212 6.467606 3.715085 2.491770 6.162087 4.967641 7.473627 2.456731 1.401451 2.847045 6.106063 1.414688 0.000000 4.280730 6.236918 3.653647 2.780864 6.568373 3.761815 2.493409 5.978861 4.460872 6.923827 2.447296 2.828400 1.405004 6.712785 1.413058 2.466274 0.000000 5.656549 2.450081 9.681108 10.196711 2.472236 4.573352 9.310808 3.873931 4.652398 4.879600 5.604520 5.840570 6.717993 1.518279 7.970209 7.082532 7.820909 0.000000 3.222311 2.560887 8.856988 8.938099 2.087228 2.605843 8.216699 1.107929 2.169405 2.184862 3.977078 4.762620 4.915636 2.633655 6.751313 6.129991 6.248386 4.075679 0.000000 2.824633 4.935015 10.077917 9.596429 3.431555 4.007513 9.182678 2.173034 2.787357 1.101719 5.162645 6.357040 5.484614 4.614810 7.767772 7.568775 6.851809 5.858837 2.519409 0.000000 2.686246 4.875364 10.221538 9.680447 2.789085 4.132307 9.298605 2.187031 2.793003 1.104031 5.281989 6.519155 5.548125 4.161323 7.885140 7.724850 6.924467 5.118186 3.106304 1.770133 0.000000 3.915123 4.523886 10.985099 10.731273 2.710580 4.612713 10.192583 2.180878 3.516144 1.104039 5.960150 6.995789 6.547859 3.881462 8.730648 8.324962 7.952243 4.820951 2.534305 1.791977 1.807034 0.000000 3.794722 3.228763 9.884234 9.832038 1.022137 3.854911 9.195615 2.156945 3.138920 2.579405 5.100985 5.946103 5.845923 2.084918 7.763770 7.245642 7.162987 2.622569 2.934030 3.657150 2.556680 2.671526 0.000000 3.232779 1.813273 6.728625 7.071817 2.739262 1.045029 6.204936 2.464291 2.054966 3.963604 2.106036 2.560286 3.411769 2.516279 4.757406 3.959380 4.553128 3.898828 2.324065 4.321887 4.472898 4.594203 3.688601 0.000000 4.900057 3.274430 4.837872 5.774759 4.884125 2.623711 4.656161 4.759667 4.011769 6.233390 2.185417 1.095870 3.456831 4.272894 3.422517 2.167234 3.924224 5.275150 4.532759 6.484015 6.673561 6.895242 5.774152 2.304281 0.000000 2.210762 5.474238 5.786254 4.853193 5.116197 2.745068 4.668699 4.328473 2.772560 4.988205 2.178556 3.451335 1.090945 5.655856 3.433730 3.937860 2.177920 6.873594 4.810138 4.878078 4.882933 6.068079 5.588904 3.776021 4.351921 0.000000 6.443360 5.763920 2.431246 3.976554 7.206751 4.601416 2.691413 7.002888 5.919390 8.378335 3.457823 2.183371 3.939504 6.673488 2.171420 1.092818 3.447144 7.536112 6.880560 8.503272 8.679494 9.171982 8.010788 4.663594 2.522049 5.030407 0.000000 4.741290 7.238708 3.975963 2.435259 7.367992 4.669950 2.690543 6.720998 5.164746 7.505853 3.447733 3.921188 2.180756 7.631336 2.167596 3.445999 1.093178 8.727438 7.067882 7.361227 7.401606 8.574477 7.882137 5.536421 5.017054 2.531605 4.332127 0.000000 6.499139 2.765599 10.319996 10.989266 3.185896 5.281661 10.036688 4.472809 5.418075 5.431922 6.344420 6.454913 7.550280 2.147211 8.704916 7.707562 8.645001 1.103794 4.443374 6.371993 5.815012 5.196683 3.396216 4.473488 5.748864 7.751989 8.067937 9.595219 0.000000 5.992680 2.753795 9.138685 9.769776 3.208438 4.710079 8.852163 4.546561 5.018037 5.681009 5.508811 5.560135 6.616281 2.151676 7.595658 6.677243 7.577887 1.103208 4.778563 6.629792 5.840436 5.762240 3.393834 4.053896 4.985908 6.893875 7.039864 8.494220 1.775261 0.000000 5.773436 3.368701 10.402784 10.741642 2.594308 5.122240 9.944522 4.077445 4.935059 4.790203 6.192361 6.602521 7.160572 2.203078 8.597478 7.834217 8.309367 1.102974 4.488720 5.852434 4.842635 4.650837 2.296607 4.608987 6.156762 7.171823 8.364398 9.137152 1.794469 1.796915 0.000000 C11H13N3O4 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 0 238.1353999999999 AuxInfo=1/0/N:10,18,12,13,16,17,8,14,11,15,9,5,6,7,2,1,3,4/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:31O1O1O1O1NNNCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s6s8;s8;s6;s11;s11;s2s5;s7;s12s15;s13s15;s14;s8;s10;s10;s10;s5;s6;s12;s13;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8927792 0.1744644 0.1519197 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= 9045 NPrTT= 46777 LenC2= 7745 LenP2D= 25134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.65D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -890.478385014112 -890.504154270512 -0.025769256400 -888.143326322813 2.360827947699 -890.684185113187 -2.540858790375 -890.880990247747 -0.196805134559 -890.577316859302 0.303673388445 -890.931097712011 -0.353780852709 -890.979768204950 -0.048670492939 -890.989850280571 -0.010082075621 -890.994337009009 -0.004486728439 -890.994455427991 -0.000118418982 -890.994477494632 -0.000022066641 -890.994449068429 0.000028426203 -890.994441740710 0.000007327719 -890.994449367890 -0.000007627180 -890.994449991812 -0.000000623922 -890.994450030509 -0.000000038697 -890.994450048409 -0.000000017901 -890.994450050447 -0.000000002038 -890.994450050696 -0.000000000249 -890.994450050701 -0.000000000005 -890.994450050701 0.000000000000 -890.994450051 22 8.869504821793e+02 -4.596788210126e+03 1.561478845536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747244. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 8.22D+02 2.48D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 5.70D+02 6.33D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 1.17D+00 1.13D-01. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 9.20D-04 4.71D-03. 74 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 1.92D-07 4.57D-05. 14 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 2.48D-11 6.85D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 5.51D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 462 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.646 -15.722 164.129 -2.539 -16.222 90.406 483.561 -51.812 389.664 -9.180 -87.433 169.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1880.600S Thu Sep 7 13:18:40 2017 -18.78760 -18.78750 -18.76963 -18.76486 -14.19910 -14.06724 -14.05418 -10.03927 -10.02692 -9.98155 -9.98074 -9.96646 -9.93522 -9.93298 -9.93207 -9.93100 -9.92363 -9.91620 -1.09591 -0.98453 -0.97395 -0.94022 -0.88431 -0.87935 -0.80777 -0.74702 -0.72838 -0.70452 -0.69058 -0.65758 -0.60797 -0.58895 -0.57586 -0.55549 -0.53059 -0.51153 -0.49337 -0.47842 -0.46839 -0.45671 -0.45506 -0.44158 -0.42509 -0.41508 -0.41094 -0.40254 -0.40057 -0.39058 -0.38756 -0.38168 -0.37398 -0.36688 -0.35693 -0.35450 -0.34478 -0.33745 -0.32805 -0.29395 -0.26648 -0.25880 -0.25000 -0.24595 -0.24379 -0.22650 -0.22455 -0.22121 -0.12779 -0.06977 -0.06037 -0.05873 -0.01762 0.02711 0.06078 0.06632 0.07768 0.08519 0.08788 0.10176 0.11054 0.11221 0.12171 0.12457 0.14235 0.14461 0.14539 0.14932 0.15386 0.16079 0.16578 0.17063 0.17296 0.17611 0.19160 0.19660 0.21366 0.22308 0.23681 0.24036 0.24672 0.24778 0.25617 0.26947 0.27359 0.28058 0.29053 0.29895 0.30351 0.30859 0.32007 0.32369 0.32634 0.33020 0.34303 0.35519 0.35896 0.36581 0.36738 0.37624 0.38692 0.39171 0.40672 0.41371 0.42996 0.44340 0.44725 0.45232 0.46277 0.47053 0.47432 0.49748 0.49946 0.52524 0.54157 0.54560 0.55747 0.57788 0.58805 0.59673 0.59901 0.61373 0.63029 0.64081 0.66657 0.68259 0.68626 0.69475 0.73232 0.74898 0.75539 0.76967 0.78411 0.80154 0.81647 0.85572 0.85960 0.88032 0.88993 0.89805 0.90301 0.90994 0.92909 0.95372 0.97883 0.98427 0.99385 1.02719 1.03083 1.03760 1.05451 1.07114 1.09183 1.10051 1.10879 1.14371 1.17502 1.20447 1.25623 1.27838 1.30040 1.34195 1.36043 1.43060 1.46016 1.47888 1.55120 1.66783 1.69071 1.75764 22.26003 22.35324 22.43127 22.53176 22.55160 22.55318 22.58336 22.60128 22.61819 22.69567 22.75074 31.35556 31.44251 31.51392 41.46018 41.51976 41.53362 41.56808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.239224 -0.324737 -0.220658 -0.217756 -0.365923 -0.453788 0.019385 -0.223493 0.211178 -0.726285 0.488465 -0.426186 -0.322874 0.304471 0.391290 -0.343228 -0.362826 -0.759524 0.282478 0.251163 0.237287 0.225180 0.321283 0.371781 0.257233 0.311942 0.286356 0.285080 0.262489 0.261673 0.217769 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 O O O N N N C C C C C C C C C C C -0.239224 -0.324737 -0.220658 -0.217756 -0.044640 -0.082007 0.019385 0.058985 0.211178 -0.012655 0.488465 -0.168953 -0.010932 0.304471 0.391290 -0.056872 -0.077747 -0.017593 0.00000 4.19312793e+00 3.85365380e-01 2.87376149e-01 2.65645597e+02 -1.57217247e+01 1.64129168e+02 -2.53908474e+00 -1.62221403e+01 9.04055707e+01 -1.8454 -0.0004 -0.0002 0.0003 5.1180 5.9114 32.7797 37.0950 68.0072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6996 37.0024 68.0014 73.9479 83.2658 92.0136 98.3001 131.8631 161.9808 178.6276 194.5141 213.2227 221.6397 271.7974 309.8575 337.7042 344.6694 380.2634 417.1212 425.0025 456.8657 507.7062 512.4369 558.3999 574.6334 606.4657 620.5948 632.3920 663.1055 669.3244 739.2112 750.5417 772.6394 829.6137 838.2970 868.8803 879.2029 891.2069 945.4981 959.3648 988.2240 1000.0670 1006.4555 1009.0429 1039.4337 1046.5802 1096.0470 1113.9421 1119.9298 1138.2892 1177.5473 1187.9776 1225.8340 1261.8804 1287.0243 1298.6351 1317.3388 1331.9012 1354.4323 1393.9465 1395.6093 1399.7186 1433.0768 1448.0252 1459.1228 1462.0199 1474.0932 1486.7201 1489.7711 1550.4800 1575.6839 1598.2475 1617.5661 1654.0197 3001.2712 3001.7097 3002.0598 3099.6337 3100.2220 3107.8136 3113.8222 3140.6463 3147.0666 3177.3865 3185.5025 3200.1763 3545.4338 5.3488 5.4331 8.5844 4.3586 4.9191 3.2944 1.3633 5.7440 2.7317 2.8994 1.6364 5.5265 4.3259 4.4752 4.6142 6.0609 5.6539 6.1778 3.0407 3.5612 4.0828 5.9765 3.5663 2.0673 2.5614 2.1192 5.9487 6.4971 4.5610 4.7244 4.7239 5.6444 7.2758 4.6394 1.3880 2.8841 1.6241 2.3856 1.4496 2.4340 1.3354 3.1065 1.4946 1.3291 1.6868 1.6389 3.1835 1.8510 1.7551 2.7110 1.5573 2.3673 4.5555 1.5658 2.1017 1.4891 1.9142 1.3129 7.3239 1.3583 4.2443 1.2381 4.6074 1.0458 1.2041 1.1173 1.0711 1.7780 2.5636 2.6827 5.3693 6.7488 5.4170 2.4127 1.0789 1.0364 1.0413 1.1010 1.0978 1.1013 1.0988 1.0910 1.0859 1.0904 1.0948 1.0961 1.0786 0.0034 0.0044 0.0234 0.0140 0.0201 0.0164 0.0078 0.0588 0.0422 0.0545 0.0365 0.1480 0.1252 0.1948 0.2610 0.4073 0.3957 0.5263 0.3117 0.3790 0.5021 0.9077 0.5518 0.3798 0.4983 0.4592 1.3499 1.5309 1.1816 1.2470 1.5209 1.8733 2.5591 1.8813 0.5747 1.2829 0.7397 1.1164 0.7635 1.3199 0.7684 1.8306 0.8920 0.7973 1.0738 1.0576 2.2533 1.3532 1.2970 2.0696 1.2723 1.9684 4.0332 1.4690 2.0511 1.4796 1.9572 1.3722 7.9161 1.5550 4.8707 1.4292 5.5750 1.2920 1.5105 1.4070 1.3713 2.3155 3.3523 3.7997 7.8542 10.1569 8.3508 3.8890 5.7258 5.5020 5.5291 6.2323 6.2169 6.2673 6.2771 6.3405 6.3363 6.4859 6.5457 6.6135 7.9881 0.7611 0.5175 5.4010 0.3309 3.6016 7.4658 1.8321 12.7850 0.3711 10.2528 1.6678 7.5441 1.2577 11.4535 7.0462 0.6144 1.5597 11.5106 0.7874 14.0397 2.5270 2.9759 8.2646 44.4729 71.4579 10.0298 1.4845 1.8436 3.3100 24.2124 4.6312 15.8678 13.7022 1.7104 2.4245 3.6098 61.3823 10.8400 107.3847 30.1749 4.4194 0.0587 1.5522 0.1941 17.4606 10.3892 20.6311 21.8860 18.0440 45.5298 279.9835 15.1143 469.8989 27.7415 46.0993 38.5621 13.8260 5.9963 85.3945 47.4820 117.5742 51.9981 31.3145 19.1191 79.9644 53.5600 27.6875 84.3052 46.9179 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