Gaussian 09 GINC-KIMIK2029 CBGUSER 000074473 EM64L-G09RevD.01 6-Jun-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 228.16199999999986 0 1 AuxInfo=1/0/N:18,14,16,17,13,12,15,8,7,6,11,5,10,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s3s5;s6;s8;s7;s4s12;s11;s13s15;s14s16;s12;s13;s14;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16466.inp" -scrdir="/scratch/" chk=000074473.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 000074473 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 12 12 13 13 14 14 15 16 16 17 18 9 10 11 25 26 15 27 28 7 9 11 8 10 12 10 14 9 13 16 15 19 17 20 18 21 17 18 22 23 24 1.2246 1.2248 1.4139 1.01 1.0117 1.4108 1.0114 1.0113 1.3964 1.4773 1.4001 1.3965 1.4771 1.4 1.4772 1.4001 1.4771 1.4 1.3952 1.3951 1.0876 1.3952 1.0867 1.3952 1.0867 1.3935 1.3935 1.0874 1.0872 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 25 15 15 27 7 7 9 8 8 10 5 5 10 6 6 9 1 1 5 2 2 6 3 3 5 6 6 15 8 8 17 7 7 18 4 4 12 11 11 18 13 13 15 14 14 16 3 3 3 4 4 4 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 25 26 26 27 28 28 9 11 11 10 12 12 10 14 14 9 13 13 5 8 8 6 7 7 5 16 16 15 19 19 17 20 20 18 21 21 12 17 17 18 22 22 15 23 23 16 24 24 120.8359 119.8707 119.2932 120.0367 120.0442 119.919 120.4746 119.916 119.6094 120.4749 119.9167 119.6085 120.4804 119.9156 119.604 120.4811 119.9132 119.6058 122.3334 118.6229 119.0436 120.5001 120.4545 119.0454 123.1538 116.8645 119.9818 119.9835 120.6311 119.3854 119.9812 121.4687 118.5501 119.9834 121.3383 118.6783 119.9729 119.9248 120.1023 120.1054 120.9114 118.9831 120.1032 119.233 120.6638 120.0979 119.9343 119.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 27 27 28 28 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 14 14 5 5 10 10 6 6 13 13 6 6 9 9 3 3 5 5 6 6 19 19 8 8 20 20 7 7 21 21 4 4 12 12 11 11 22 22 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 9 9 9 9 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 16 5 16 12 17 12 17 10 14 10 14 1 8 1 8 3 16 3 16 9 13 9 13 2 7 2 7 15 19 15 19 2 6 2 6 18 21 18 21 1 5 1 5 17 20 17 20 18 22 18 22 4 17 4 17 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 24 -0.0681 179.9351 -179.969 0.0342 179.9459 -0.0592 0.0336 -179.9714 -0.028 179.9825 179.9942 0.0047 179.9909 0.0542 -0.0312 -179.9679 179.9842 -0.0191 0.0062 -179.997 -0.0373 179.9822 179.9757 -0.0047 -179.981 0.0634 0.006 -179.9496 0.0093 179.999 -179.9777 0.0119 -179.9857 -0.0301 0.0038 179.9595 0.0096 179.9986 -179.98 0.009 -179.96 -0.0209 0.0205 179.9596 -0.0047 179.9937 -179.9853 0.0131 -179.9839 -0.0027 0.0191 -179.9996 179.9904 -0.0046 0.0006 -179.9943 0.0095 -179.9969 -179.989 0.0046 -0.0096 179.9959 -179.9988 0.0066 -179.9998 0.0067 -0.0048 -179.9983 -0.0048 179.9897 -179.9864 0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7446 LenP2D= 25154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.33D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01068 0.01068 0.01440 0.01507 0.01549 0.01549 0.01559 0.01636 0.01767 0.01802 0.01868 0.01896 0.01937 0.01973 0.02076 0.02119 0.02119 0.02121 0.02122 0.02154 0.02159 0.02160 0.02165 0.02166 0.04570 0.10405 0.14008 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16053 0.16190 0.19377 0.22122 0.22449 0.23015 0.23534 0.24269 0.24909 0.24976 0.25000 0.25015 0.25288 0.26063 0.30070 0.31935 0.33815 0.34730 0.34912 0.35106 0.35139 0.35167 0.35200 0.35263 0.37520 0.40403 0.40884 0.41901 0.42740 0.43729 0.44386 0.44987 0.45533 0.45680 0.45748 0.45755 0.45966 0.46026 0.46222 0.46671 0.47199 0.51085 0.63310 0.73819 0.88267 RFO step: Lambda=-3.28977281D-06. 1 2 3 0.00195169 0.00000391 0.00000000 0.00000296 0.00000051 0.00000051 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 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 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 2.45081 2.40788 2.59944 1.95489 1.92244 2.62440 1.92030 1.92061 2.71160 2.78699 2.73210 2.69641 2.82517 2.66054 2.83032 2.66296 2.79384 2.68396 2.70921 2.68697 2.07106 2.64545 2.06795 2.67680 2.06630 2.70568 2.64752 2.07275 2.07245 2.07000 2.03064 2.10555 2.14700 2.11194 2.10761 2.06363 2.10584 2.07288 2.10446 2.10169 2.10679 2.07470 2.11487 2.11298 2.05534 2.12511 2.06711 2.09096 2.12692 2.08883 2.06741 2.11277 2.11895 2.05145 2.10889 2.09905 2.07525 2.10488 2.05966 2.11865 2.11516 2.05603 2.11200 2.09017 2.06745 2.12557 2.10644 2.10599 2.07075 2.11014 2.07326 2.09978 2.10168 2.09650 2.08500 2.10496 2.09243 2.08580 -0.00220 3.13893 -3.14150 -0.00037 3.14157 0.00003 -0.00003 -3.14157 0.00034 -3.14128 -3.14139 0.00018 3.13635 0.00254 -0.00510 -3.13892 3.14077 -0.00037 -0.00096 3.14109 0.00020 -3.14132 -3.14147 0.00019 3.13884 0.00264 -0.00267 -3.13887 -0.00006 3.14152 3.14145 -0.00015 -3.13910 -0.00292 0.00252 3.13870 0.00011 -3.14156 -3.14152 0.00000 -3.13682 -0.00283 0.00470 3.13869 -0.00020 3.14157 3.14146 0.00004 -3.14086 0.00045 0.00028 3.14159 3.14158 -0.00006 0.00000 3.14154 0.00008 -3.14149 3.14150 -0.00007 -0.00020 3.14154 3.14148 0.00002 3.14159 -0.00002 0.00005 -3.14156 0.00000 3.14145 -3.14130 0.00015 -0.00010 0.00015 0.00002 0.00002 0.00001 -0.00005 0.00001 0.00001 0.00018 0.00024 0.00026 0.00002 0.00007 0.00000 0.00011 0.00000 0.00016 -0.00002 0.00019 0.00016 0.00002 0.00011 0.00002 0.00007 0.00002 0.00007 -0.00002 0.00003 0.00002 0.00003 0.00010 -0.00008 -0.00003 -0.00002 0.00000 0.00002 -0.00008 -0.00006 0.00013 0.00004 0.00002 -0.00006 0.00011 0.00003 -0.00014 0.00008 0.00000 -0.00008 0.00009 -0.00001 -0.00008 0.00002 0.00006 -0.00008 0.00017 -0.00011 -0.00006 0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00017 0.00022 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00027 -0.00011 0.00026 -0.00012 0.00009 0.00004 0.00010 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00014 -0.00012 0.00013 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00012 0.00015 -0.00012 0.00015 -0.00001 0.00000 -0.00001 0.00000 -0.00024 0.00014 -0.00023 0.00015 0.00002 0.00000 0.00001 -0.00001 -0.00008 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00090 0.00035 -0.00020 -0.00042 0.00006 -0.00025 0.00003 0.00002 -0.00001 0.00059 0.00025 -0.00008 0.00007 -0.00006 0.00018 0.00012 0.00041 0.00001 0.00044 0.00032 0.00009 0.00000 0.00011 0.00005 0.00005 0.00018 -0.00016 0.00008 0.00003 0.00004 0.00070 0.00019 -0.00089 0.00011 0.00006 -0.00017 0.00026 -0.00007 -0.00018 -0.00002 0.00004 -0.00002 0.00021 0.00013 -0.00034 0.00058 -0.00019 -0.00039 0.00032 0.00048 -0.00079 0.00014 0.00011 -0.00024 0.00023 -0.00010 -0.00013 0.00022 -0.00034 0.00012 0.00027 -0.00029 0.00001 -0.00002 -0.00047 0.00049 -0.00002 0.00033 -0.00032 0.00010 -0.00027 0.00017 -0.00003 0.00004 -0.00002 -0.00001 0.00010 -0.00009 0.00199 0.00242 -0.00007 0.00036 -0.00004 -0.00010 0.00007 0.00001 -0.00029 -0.00026 -0.00017 -0.00015 0.00508 -0.00255 0.00497 -0.00267 0.00075 0.00033 0.00086 0.00044 -0.00022 -0.00026 -0.00014 -0.00019 0.00270 -0.00259 0.00263 -0.00266 0.00006 0.00007 0.00014 0.00014 -0.00246 0.00285 -0.00248 0.00283 -0.00010 -0.00003 -0.00008 -0.00001 -0.00464 0.00283 -0.00459 0.00287 0.00020 0.00003 0.00015 -0.00002 -0.00068 -0.00042 -0.00026 0.00000 0.00000 0.00006 -0.00001 0.00006 -0.00008 -0.00010 0.00010 0.00008 0.00018 0.00006 0.00010 -0.00002 0.00001 0.00003 -0.00005 -0.00003 0.00000 0.00013 -0.00026 -0.00014 0.00038 -0.00015 0.00021 0.00025 -0.00004 0.00009 -0.00001 0.00000 0.00023 0.00006 0.00009 0.00007 0.00010 0.00005 0.00010 -0.00009 0.00014 -0.00006 -0.00002 0.00003 -0.00002 0.00019 -0.00004 0.00007 0.00000 -0.00004 0.00012 -0.00001 0.00003 0.00004 0.00016 -0.00049 0.00034 -0.00017 -0.00007 0.00024 -0.00027 0.00004 0.00023 0.00012 0.00000 -0.00012 0.00016 -0.00007 -0.00010 -0.00018 0.00012 0.00006 -0.00011 -0.00015 0.00026 -0.00004 0.00013 -0.00009 0.00016 -0.00013 -0.00003 -0.00013 0.00017 -0.00004 -0.00011 0.00016 -0.00006 0.00005 0.00024 -0.00030 0.00000 -0.00016 0.00016 0.00001 0.00026 -0.00028 -0.00004 -0.00005 0.00009 0.00000 -0.00004 0.00004 0.00057 0.00067 -0.00003 0.00007 0.00004 0.00004 -0.00002 -0.00002 -0.00014 -0.00013 -0.00008 -0.00007 0.00022 0.00025 0.00016 0.00019 0.00020 0.00010 0.00026 0.00016 0.00002 -0.00004 0.00005 -0.00001 -0.00003 0.00010 -0.00006 0.00006 0.00000 0.00000 0.00003 0.00003 0.00009 -0.00004 0.00008 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00017 -0.00019 -0.00011 -0.00013 0.00001 0.00001 -0.00004 -0.00005 -0.00017 -0.00010 -0.00007 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 -0.00003 -0.00052 0.00020 0.00001 -0.00017 0.00002 -0.00016 0.00002 0.00002 0.00023 0.00065 0.00033 -0.00001 0.00017 -0.00001 0.00029 0.00003 0.00055 -0.00006 0.00042 0.00035 0.00007 0.00019 0.00007 0.00011 0.00005 0.00014 -0.00004 0.00007 0.00006 0.00008 0.00086 -0.00030 -0.00055 -0.00006 -0.00001 0.00007 -0.00002 -0.00004 0.00005 0.00010 0.00004 -0.00014 0.00037 0.00006 -0.00044 0.00041 -0.00007 -0.00033 0.00022 0.00033 -0.00052 0.00010 0.00024 -0.00033 0.00039 -0.00023 -0.00017 0.00009 -0.00017 0.00008 0.00017 -0.00013 -0.00004 0.00004 -0.00023 0.00019 -0.00002 0.00017 -0.00016 0.00011 -0.00001 -0.00011 -0.00007 0.00000 0.00008 -0.00001 0.00006 -0.00005 0.00256 0.00309 -0.00010 0.00043 0.00000 -0.00006 0.00005 -0.00001 -0.00042 -0.00039 -0.00025 -0.00022 0.00531 -0.00230 0.00513 -0.00248 0.00095 0.00043 0.00112 0.00060 -0.00020 -0.00030 -0.00009 -0.00020 0.00267 -0.00249 0.00257 -0.00260 0.00006 0.00006 0.00016 0.00017 -0.00237 0.00281 -0.00240 0.00278 -0.00011 -0.00002 -0.00008 0.00001 -0.00480 0.00264 -0.00470 0.00274 0.00021 0.00004 0.00011 -0.00006 -0.00084 -0.00051 -0.00032 0.00000 0.00001 0.00007 0.00000 0.00006 -0.00009 -0.00011 0.00009 0.00007 0.00023 0.00006 0.00013 -0.00004 0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00016 -0.00034 -0.00017 2.45029 2.40808 2.59945 1.95472 1.92246 2.62424 1.92032 1.92063 2.71183 2.78764 2.73243 2.69640 2.82535 2.66053 2.83060 2.66299 2.79439 2.68391 2.70963 2.68731 2.07113 2.64564 2.06802 2.67691 2.06635 2.70583 2.64748 2.07282 2.07251 2.07008 2.03150 2.10525 2.14644 2.11189 2.10760 2.06370 2.10582 2.07285 2.10451 2.10179 2.10683 2.07456 2.11524 2.11304 2.05490 2.12552 2.06704 2.09063 2.12714 2.08916 2.06688 2.11288 2.11919 2.05112 2.10928 2.09882 2.07508 2.10497 2.05949 2.11873 2.11532 2.05590 2.11196 2.09020 2.06723 2.12576 2.10643 2.10616 2.07060 2.11025 2.07326 2.09968 2.10161 2.09650 2.08508 2.10494 2.09249 2.08576 0.00036 -3.14117 3.14158 0.00005 3.14157 -0.00003 0.00002 -3.14158 -0.00008 3.14151 3.14155 -0.00004 -3.14153 0.00023 0.00002 -3.14140 -3.14147 0.00006 0.00017 -3.14149 0.00000 3.14156 -3.14156 -0.00001 3.14151 0.00015 -0.00010 -3.14147 0.00000 3.14159 -3.14157 0.00002 -3.14147 -0.00011 0.00012 3.14148 0.00000 -3.14158 3.14159 0.00001 3.14156 -0.00020 0.00001 3.14143 0.00001 -3.14158 3.14157 -0.00002 3.14149 -0.00006 -0.00004 -3.14159 3.14159 0.00001 0.00000 -3.14158 -0.00001 3.14159 3.14159 0.00000 0.00003 -3.14159 -3.14158 -0.00001 -3.14159 0.00000 0.00000 3.14158 0.00000 -3.14157 3.14154 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000085 0.009820 0.001952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.943926e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 12 12 13 13 14 14 15 16 16 17 18 9 10 11 25 26 15 27 28 7 9 11 8 10 12 10 14 9 13 16 15 19 17 20 18 21 17 18 22 23 24 1.2969 1.2742 1.3756 1.0345 1.0173 1.3888 1.0162 1.0163 1.4349 1.4748 1.4458 1.4269 1.495 1.4079 1.4977 1.4092 1.4784 1.4203 1.4337 1.4219 1.096 1.3999 1.0943 1.4165 1.0934 1.4318 1.401 1.0969 1.0967 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 25 15 15 27 7 7 9 8 8 10 5 5 10 6 6 9 1 1 5 2 2 6 3 3 5 6 6 15 8 8 17 7 7 18 4 4 12 11 11 18 13 13 15 14 14 16 3 3 3 4 4 4 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 25 26 26 27 28 28 9 11 11 10 12 12 10 14 14 9 13 13 5 8 8 6 7 7 5 16 16 15 19 19 17 20 20 18 21 21 12 17 17 18 22 22 15 23 23 16 24 24 116.347 120.6391 123.0138 121.0055 120.7572 118.2373 120.6557 118.7675 120.5768 120.4181 120.7102 118.8718 121.1729 121.0648 117.7623 121.76 118.4369 119.8031 121.8637 119.6811 118.4537 121.0531 121.4069 117.5393 120.8303 120.2668 118.9029 120.6006 118.0099 121.3895 121.1895 117.8017 121.0088 119.7577 118.4562 121.7861 120.6904 120.6642 118.6454 120.9021 118.7893 120.3086 120.4174 120.1207 119.4619 120.605 119.8872 119.5078 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-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 25 25 26 26 27 27 28 28 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 14 14 5 5 10 10 6 6 13 13 6 6 9 9 3 3 5 5 6 6 19 19 8 8 20 20 7 7 21 21 4 4 12 12 11 11 22 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 11 11 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 9 9 9 9 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 16 5 16 12 17 12 17 10 14 10 14 1 8 1 8 3 16 3 16 9 13 9 13 2 7 2 7 15 19 15 19 2 6 2 6 18 21 18 21 1 5 1 5 17 20 17 20 18 22 18 22 4 17 4 17 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 -0.1261 -180.1526 180.0051 -0.0214 179.9986 0.0017 -0.0019 -179.9988 0.0195 180.0178 180.0118 0.0101 -180.3003 0.1454 -0.2925 -179.8468 -180.0471 -0.021 -0.0547 -180.0286 0.0116 180.0155 -179.9931 0.0109 179.8423 0.1514 -0.1532 -179.8441 -0.0034 179.9959 -180.008 -0.0086 -179.8573 -0.1676 0.1444 179.8341 0.0061 -179.9984 180.0044 -0.0001 180.2734 -0.1622 0.2694 179.8338 -0.0116 -180.0016 179.9923 0.0023 180.0422 0.0259 0.0162 -180.0001 179.9995 -0.0036 0.0001 -180.0029 0.0047 180.0061 179.9944 -0.0043 -0.0114 -180.0033 -180.0067 0.0014 -180.0001 -0.0014 0.0029 180.0016 0.0 -180.008 180.0166 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 228.16199999999986 AuxInfo=1/0/N:18,14,16,17,13,12,15,8,7,6,11,5,10,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s3s5;s6;s8;s7;s4s12;s11;s13s15;s14s16;s12;s13;s14;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343859 0.000000 2.609891 6.051380 0.000000 6.353051 5.078468 8.585152 0.000000 2.370065 3.602727 2.474815 6.535465 0.000000 3.588325 2.349169 5.199760 3.710198 2.903989 0.000000 3.616347 2.348681 3.737302 6.228963 1.396418 2.546118 0.000000 2.326912 3.603081 4.381102 4.204488 2.546136 1.396517 2.903896 0.000000 1.224617 4.119733 2.904985 5.681528 1.477276 2.494944 2.494944 1.477086 0.000000 4.119084 1.224815 4.969619 4.916392 2.494934 1.477135 1.477180 2.494909 2.894918 0.000000 2.829904 4.768148 1.413942 7.913622 1.400076 4.303868 2.420810 3.823965 2.487244 3.777719 0.000000 4.747066 2.795156 6.573596 2.429666 4.303773 1.399981 3.823866 2.420822 3.777625 2.487028 5.703748 0.000000 2.759056 4.768617 5.246579 3.704959 3.823923 2.420817 4.303724 1.400025 2.486990 3.777634 4.973187 2.792918 0.000000 4.788578 2.794300 4.205378 7.402752 2.420817 3.823923 1.400089 4.303787 3.777771 2.487105 2.792935 4.973088 5.703712 0.000000 4.969381 4.189028 7.174430 1.410805 5.158774 2.420412 4.966530 2.793683 4.270730 3.768975 6.524997 1.395101 2.416267 6.219533 0.000000 4.223496 4.998880 2.393440 8.861566 2.420528 5.158864 2.793710 4.966664 3.769235 4.270850 1.395166 6.524982 6.219657 2.416255 7.517382 0.000000 4.153274 4.999536 6.606561 2.427658 4.966607 2.793634 5.158716 2.420472 3.768977 4.270728 6.219648 2.416207 1.395158 6.524929 1.393458 7.387135 0.000000 5.028263 4.188299 3.681686 8.638556 2.793775 4.966723 2.420606 5.158894 4.271010 3.769172 2.416301 6.219654 6.525065 1.395219 7.387135 1.393458 7.517442 0.000000 5.712455 2.507680 7.326511 2.647864 4.935959 2.166680 4.174427 3.410642 4.659053 2.706462 6.318673 1.087629 3.880485 5.103882 2.149027 6.962686 3.397198 6.446457 0.000000 2.483439 5.736463 5.092973 4.565236 4.188309 3.415238 4.947268 2.174734 2.720619 4.666554 5.119249 3.879339 1.086709 6.330437 3.390566 6.461406 2.139300 6.976357 4.966797 0.000000 5.752044 2.520141 5.291241 7.508103 3.414362 4.186040 2.173419 4.945438 4.665361 2.718435 3.879386 5.116693 6.328466 1.086692 6.458853 3.391456 6.973986 2.140732 5.013618 7.067773 0.000000 4.903231 6.061966 2.613427 9.914607 3.412420 6.222145 3.881001 5.941143 4.650299 5.358078 2.165097 7.597426 7.133467 3.394543 8.556594 1.087403 8.354974 2.143037 8.049623 7.270712 4.275536 0.000000 4.803726 6.068147 7.361793 2.667273 5.927643 3.880774 6.215345 3.400906 4.632793 5.357892 7.116834 3.405685 2.147088 7.591901 2.160787 8.340778 1.087201 8.547282 4.299089 2.445481 8.059392 9.273577 0.000000 6.094602 4.850614 4.545205 9.552177 3.879957 5.932427 3.404862 6.217300 5.357189 4.639317 3.400173 7.122886 7.593317 2.153806 8.345767 2.152578 8.550209 1.086182 7.242493 8.061374 2.458756 2.462945 9.592277 0.000000 1.904099 6.288749 1.009975 8.183436 2.714504 5.059819 4.097751 4.022171 2.589330 5.122424 2.117371 6.366819 4.657240 4.830115 6.781254 3.320238 6.048348 4.519661 7.225654 4.338539 5.909027 3.622231 6.703705 5.451587 0.000000 3.559925 6.874188 1.011685 9.595813 3.376582 6.179478 4.528864 5.392204 3.916478 5.849995 2.108935 7.562318 6.242599 4.760967 8.185194 2.574593 7.609720 3.964662 8.286445 6.037375 5.823692 2.351937 8.345406 4.648949 1.744541 0.000000 6.767575 6.058925 9.141611 1.011352 7.242090 4.522895 7.067483 4.791120 6.247184 5.818044 8.589471 3.343111 4.021443 8.293493 2.107513 9.617846 2.633221 9.487422 3.655357 4.704803 8.455768 10.649280 2.440434 10.432049 8.648413 10.152255 0.000000 7.045608 4.925652 9.125320 1.011311 6.928638 4.027914 6.424117 4.791750 6.251689 5.011931 8.326849 2.635251 4.518517 7.474136 2.107556 9.155764 3.341164 8.781052 2.419238 5.452405 7.432120 10.230827 3.674472 9.624598 8.813417 10.127550 1.750962 0.000000 0.9017550 0.3047518 0.2277745 -9.97732 -9.96106 -9.95848 -9.91694 -9.91592 -9.91193 -9.91137 -9.91019 -9.90927 -9.90910 -9.90671 -9.90559 -9.90008 -0.97177 -0.96944 -0.85266 -0.84133 -0.79375 -0.77890 -0.72461 -0.69457 -0.68338 -0.67871 -0.61139 -0.59567 -0.57958 -0.55268 -0.52182 -0.50804 -0.50065 -0.48146 -0.46120 -0.44963 -0.43725 -0.42092 -0.41795 -0.41078 -0.39966 -0.39004 -0.38324 -0.36665 -0.36320 -0.36155 -0.35452 -0.34916 -0.33363 -0.32969 -0.32131 -0.31041 -0.27705 -0.27559 -0.24131 -0.23619 -0.20782 -0.19775 -0.19232 -0.18299 -0.11512 -0.07005 -0.03690 -0.02412 0.02937 0.03165 0.05124 0.07813 0.09740 0.10169 0.10604 0.11008 0.13169 0.14936 0.15136 0.15454 0.16889 0.17006 0.18139 0.19592 0.20039 0.20478 0.21554 0.21687 0.22620 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13238 0.85931 0.96227 0.85456 1.34154 1.08719 0.99529 0.43941 0.20198 0.37099 1.13244 0.85922 0.97153 0.84882 1.34748 1.09358 0.96023 0.41754 0.20227 0.34161 1.15907 0.83133 0.81657 0.76621 1.00003 0.95853 1.18443 0.21652 0.21029 0.54868 1.15904 0.83140 0.81150 0.76078 0.94862 0.98084 1.22113 0.19903 0.22050 0.57012 1.17417 0.81370 0.74467 0.45074 0.90970 0.92949 0.83559 -0.03415 -0.16557 0.24270 1.17430 0.81364 0.75401 0.45643 0.92692 0.93351 0.77639 -0.06352 -0.27149 0.22056 1.17429 0.81365 0.75465 0.45586 0.92401 0.93504 0.77951 -0.07649 -0.28548 0.22221 1.17424 0.81370 0.74941 0.45514 0.91784 0.92804 0.80906 -0.06873 -0.28659 0.23226 1.17445 0.81358 0.78582 0.32263 0.95121 0.87519 0.71086 0.22344 0.10456 0.17373 1.17446 0.81354 0.78808 0.34914 0.95264 0.88232 0.69836 0.30381 0.10751 0.17933 1.17439 0.81384 0.76745 0.33096 0.96080 0.84826 0.77068 -0.16307 -0.01110 0.17368 1.17424 0.81396 0.74458 0.56772 0.91899 0.95208 0.79019 0.19368 0.20725 0.23202 1.17436 0.81394 0.75542 0.54599 0.92298 0.97115 0.73088 0.05157 0.20415 0.21589 1.17431 0.81399 0.75090 0.54449 0.91749 0.96488 0.75958 0.06786 0.21664 0.22273 1.17441 0.81399 0.77092 0.29234 0.84942 0.95207 0.77353 -0.08522 -0.29561 0.18137 1.17429 0.81404 0.74939 0.54003 0.93138 0.93040 0.78925 0.13636 0.11846 0.25386 1.17428 0.81405 0.74581 0.55205 0.94280 0.91459 0.79654 0.20110 0.05761 0.25695 1.17439 0.81407 0.75725 0.51711 0.94613 0.93409 0.74143 0.07848 0.01002 0.23837 0.51353 0.20312 0.51458 0.19971 0.51470 0.19778 0.51860 0.25028 0.51885 0.24553 0.52009 0.24234 0.47708 0.14981 0.50077 0.20218 0.49708 0.19387 0.49624 0.18988 1.4205 -1.1053 0.0025 1.7999 -55.4409 -105.5679 -108.2351 3.4054 0.0265 0.0146 34.3070 -15.8199 -18.4871 3.4054 0.0265 0.0146 78.9100 -18.1067 -0.0238 -8.6497 -5.8652 0.1333 -2.3891 2.1364 -0.0039 0.0005 -2945.2798 -1509.0307 -113.6183 136.6756 0.6684 15.4599 0.0989 -0.0194 -0.0205 -743.0315 -853.1454 -279.5460 0.1526 0.0891 -2.6454 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 0 228.16199999999986 AuxInfo=1/0/N:18,14,16,17,13,12,15,8,7,6,11,5,10,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s3s5;s6;s8;s7;s4s12;s11;s13s15;s14s16;s12;s13;s14;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532959 0.000000 2.612994 6.134684 0.000000 6.455019 5.120703 8.626923 0.000000 2.424149 3.714343 2.453742 6.574711 0.000000 3.704323 2.413279 5.225159 3.727859 2.933351 0.000000 3.716798 2.419874 3.744556 6.260665 1.434917 2.559075 0.000000 2.401383 3.695406 4.378511 4.249178 2.537430 1.426879 2.911580 0.000000 1.296914 4.236375 2.902314 5.727431 1.474813 2.538212 2.528260 1.478434 0.000000 4.258796 1.274196 5.007504 4.942157 2.554816 1.495018 1.497738 2.535976 2.962181 0.000000 2.898453 4.898632 1.375564 8.002670 1.445763 4.379078 2.479112 3.869117 2.536652 3.865362 0.000000 4.864997 2.835619 6.607648 2.442573 4.341200 1.407899 3.844458 2.463744 3.826075 2.499980 5.786885 0.000000 2.828525 4.858626 5.277035 3.726195 3.838129 2.446078 4.331871 1.420292 2.508046 3.823960 5.043264 2.822479 0.000000 4.898495 2.822648 4.233938 7.430028 2.476196 3.835924 1.409176 4.320338 3.823754 2.489022 2.858478 4.987457 5.740567 0.000000 5.095780 4.257317 7.238268 1.388770 5.217731 2.458054 5.017127 2.860411 4.338699 3.815664 6.635176 1.421882 2.457512 6.266770 0.000000 4.329138 5.082328 2.436290 8.940058 2.479759 5.218904 2.829251 5.016570 3.836733 4.326166 1.433655 6.590393 6.300568 2.447449 7.618594 0.000000 4.228352 5.087071 6.642486 2.450899 4.994304 2.825309 5.195998 2.456892 3.800989 4.320226 6.300309 2.454316 1.399910 6.567046 1.431787 7.473369 0.000000 5.135933 4.238925 3.716924 8.691064 2.852658 5.003059 2.444117 5.192066 4.327447 3.797852 2.466023 6.259337 6.584045 1.416500 7.461066 1.401007 7.582051 0.000000 5.818873 2.471756 7.329191 2.713900 4.945534 2.152340 4.153135 3.441592 4.689072 2.666431 6.366782 1.095960 3.917996 5.066148 2.201407 6.979730 3.461629 6.434029 0.000000 2.465582 5.812883 5.072241 4.622878 4.149376 3.428317 4.938685 2.159765 2.684043 4.692334 5.130837 3.916550 1.094311 6.332545 3.456699 6.495840 2.176161 6.993905 5.011810 0.000000 5.842976 2.454798 5.327212 7.466518 3.454025 4.138373 2.156334 4.918955 4.683624 2.652930 3.951682 5.063058 6.315093 1.093440 6.437507 3.446813 6.958805 2.198591 4.902666 7.029943 0.000000 4.994964 6.154893 2.664877 10.000775 3.469650 6.289753 3.926104 5.994726 4.716995 5.422943 2.184734 7.671074 7.218748 3.442593 8.665313 1.096853 8.446018 2.171847 8.076021 7.307177 4.358314 0.000000 4.879177 6.161177 7.414189 2.690171 5.966167 3.922002 6.264339 3.448861 4.675982 5.416901 7.209190 3.448108 2.168723 7.645932 2.190290 8.442304 1.096694 8.625317 4.373766 2.514035 8.054593 9.380102 0.000000 6.210466 4.889955 4.595892 9.606653 3.948052 5.972787 3.436151 6.258374 5.422843 4.668198 3.454393 7.164411 7.659611 2.180068 8.422061 2.162054 8.620935 1.095395 7.228191 8.087812 2.538378 2.494078 9.676343 0.000000 1.778916 6.279696 1.034483 8.117902 2.594746 4.976799 4.018212 3.908019 2.467043 5.062661 2.055578 6.292416 4.583690 4.791968 6.736825 3.350816 5.978900 4.519196 7.126886 4.226845 5.865200 3.690572 6.657864 5.476674 0.000000 3.542962 6.980489 1.017312 9.644199 3.379892 6.218757 4.563004 5.395815 3.919348 5.909197 2.086487 7.608910 6.271116 4.824567 8.255560 2.641667 7.645282 4.035325 8.303918 6.007615 5.906044 2.431627 8.393375 4.739174 1.803289 0.000000 6.877202 6.112306 9.201319 1.016180 7.292994 4.554482 7.112070 4.850130 6.306186 5.857283 8.692539 3.367853 4.057861 8.333872 2.101243 9.713477 2.666935 9.554593 3.727088 4.787227 8.425749 10.752658 2.472693 10.500891 8.604570 10.215292 0.000000 7.166058 4.966086 9.178597 1.016344 6.985321 4.057031 6.468966 4.849585 6.313030 5.045308 8.430299 2.657319 4.551505 7.511470 2.098879 9.243208 3.375484 8.843026 2.497082 5.516065 7.398919 10.326603 3.703686 9.687177 8.757338 10.190892 1.744377 0.000000 0.8645216 0.3000119 0.2227218 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7437 LenP2D= 25022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.45D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -798.169645155700 -798.263138619163 -0.093493463463 -798.347745526080 -0.084606906917 -797.867800870060 0.479944656021 -798.416568906986 -0.548768036927 -798.454963948067 -0.038395041081 -798.455445847290 -0.000481899222 -798.455474497534 -0.000028650244 -798.455493926473 -0.000019428940 -798.455496060237 -0.000002133763 -798.455528335125 -0.000032274889 -798.455528239764 0.000000095361 -798.455528507915 -0.000000268151 -798.455528591552 -0.000000083637 -798.455528603356 -0.000000011804 -798.455528604188 -0.000000000833 -798.455528604205 -0.000000000017 -798.455528604242 -0.000000000037 -798.455528604 18 7.957083241894e+02 -4.299655173560e+03 1.487210431345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.58878570e-01 -4.34858183e-01 9.76032813e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015633470 -0.085925453 -0.000039530 0.013389465 0.070328558 -0.000036095 0.000435703 0.022468495 -0.000016118 -0.017379735 -0.006196114 0.000003477 0.021533637 -0.016947730 -0.000070434 0.008008898 0.007879786 -0.000042648 -0.001967316 0.010184625 -0.000024629 -0.015272308 -0.007344235 -0.000018709 0.014396173 0.065406401 0.000098645 -0.008471722 -0.041295664 0.000096137 -0.022488557 -0.054849153 0.000011698 -0.006755208 0.011663374 -0.000011666 0.012405761 -0.005934827 -0.000003542 0.003978920 0.014524671 0.000010335 0.038586553 0.019451002 0.000016197 -0.017653290 0.017187585 -0.000002471 -0.005542300 -0.023714909 0.000000865 -0.008018685 -0.001322026 0.000001214 -0.003496866 0.005934503 0.000000190 -0.006257616 -0.003510791 -0.000004304 0.006574442 0.003601771 -0.000004972 -0.004663171 -0.004472332 0.000008282 0.005603846 -0.002977100 -0.000000581 -0.004808094 0.003666786 0.000003360 0.012521997 -0.002583952 0.000021008 -0.005869672 0.002077503 0.000006086 0.004169951 -0.000752441 -0.000002694 0.002672663 0.003451669 0.000000899 0.085925453 0.018545616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.476134477556 -798.476180251091 -0.000045773535 -798.476174725081 0.000005526010 -798.476181091711 -0.000006366630 -798.476181166750 -0.000000075039 -798.476181247666 -0.000000080917 -798.476181255902 -0.000000008236 -798.476181256020 -0.000000000118 -798.476181256046 -0.000000000026 -798.476181256033 0.000000000013 -798.476181256 10 7.946000711168e+02 -4.267490798120e+03 1.471809391205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 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 -18.749048 -18.744205 -14.027395 -14.007410 -9.985856 -9.980240 -9.969915 -9.966176 -9.923955 -9.922702 -9.919342 -9.918618 -9.916419 -9.916328 -9.914237 -9.913256 -9.910993 -9.905002 -0.942019 -0.933137 -0.860111 -0.848590 -0.786928 -0.771535 -0.718835 -0.691645 -0.679104 -0.672259 -0.611323 -0.593821 -0.577067 -0.549982 -0.520305 -0.514396 -0.497784 -0.484484 -0.462824 -0.452283 -0.437970 -0.416509 -0.413159 -0.409557 -0.387820 -0.386648 -0.377580 -0.363557 -0.360589 -0.355964 -0.350281 -0.343097 -0.329745 -0.328375 -0.317507 -0.306818 -0.279415 -0.275332 -0.237755 -0.234805 -0.208265 -0.200171 -0.194151 -0.183424 -0.122689 -0.073906 -0.041566 -0.027964 0.020800 0.021190 0.045380 0.072084 0.091465 0.098619 0.101298 0.105615 0.127769 0.140475 0.146616 0.152500 0.154849 0.164308 0.174337 0.188837 0.198275 0.202132 0.208660 0.214173 0.219635 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31.475602 31.503330 41.546746 41.577931 29.117126 29.117571 22.046748 22.045534 15.954177 15.954759 15.957157 15.955916 15.951931 15.952343 15.952168 15.955403 15.954540 15.954611 15.951621 15.954168 15.952956 15.953696 2.592434 2.533747 1.859052 1.891551 1.625256 1.581176 1.610909 1.684461 1.720459 1.734707 1.767650 1.545616 1.483930 1.552664 1.525155 1.558485 1.255231 1.434599 1.426928 1.517707 1.718934 1.556664 1.446091 1.389201 1.054959 1.252623 1.548571 2.105534 1.788354 1.079946 1.770892 1.452067 1.466215 1.308898 1.611454 1.732919 1.319700 1.463956 1.513199 1.255486 2.373287 2.386381 1.591614 1.528947 1.836503 1.624132 1.527360 1.569646 1.766194 1.929655 1.278790 1.325543 1.178117 1.830618 1.389269 1.309249 1.412807 1.466972 1.507650 1.289991 2.117759 1.459130 1.598420 1.609277 1.267538 1.705935 1.638551 1.508714 1.540618 1.357746 1.003053 1.259040 1.381359 2.014463 1.299961 1.481475 1.547626 1.351253 2.159746 1.347335 1.711288 2.085215 1.889714 1.386440 2.148880 1.861739 2.035574 1.443677 1.911880 1.977400 1.480995 1.717595 1.552200 1.919319 2.334593 2.144531 1.944132 1.494462 2.078592 2.015064 1.569790 2.405729 2.179219 1.644781 2.399603 1.568057 2.663846 2.799079 2.621329 1.847114 2.149521 1.979068 2.145812 1.853708 1.590790 2.483229 1.747011 2.728801 3.091854 2.713552 2.902202 2.298054 3.230139 2.698025 2.411385 2.597097 2.661609 2.483088 2.483806 2.521201 2.552691 2.776296 2.264361 2.734177 2.927477 2.734996 2.824162 2.801182 2.840994 2.776076 2.895163 2.933731 2.846336 2.864626 2.711367 2.740659 2.863492 2.791879 3.055249 2.658452 2.952614 2.766528 3.020058 2.871830 2.972743 3.044751 2.808609 2.833125 3.376782 3.100640 3.290779 3.202749 5.150776 5.262861 57.416961 57.408838 57.412784 57.404824 57.407054 57.407650 57.413217 57.401896 57.398419 57.401995 57.394584 57.394046 57.385811 57.379468 80.071203 80.071665 105.845387 105.840821 7.946000711168D+02 PT1584.100S Tue Jun 6 16:13:22 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.244924 -0.174728 -0.691678 -0.702956 0.098969 0.279268 0.302745 0.275634 -0.135473 -0.249195 0.334102 -0.594715 -0.386334 -0.432861 0.572770 -0.437473 -0.455802 -0.211336 0.283357 0.285714 0.287514 0.231122 0.235617 0.237575 0.373111 0.297047 0.309048 0.313882 0.00000 -9.98024 -9.96992 -9.96618 -9.92395 -9.92270 -9.91934 -9.91862 -9.91642 -9.91633 -9.91424 -9.91326 -9.91099 -9.90500 -0.94202 -0.93314 -0.86011 -0.84859 -0.78693 -0.77153 -0.71883 -0.69165 -0.67910 -0.67226 -0.61132 -0.59382 -0.57707 -0.54998 -0.52030 -0.51440 -0.49778 -0.48448 -0.46282 -0.45228 -0.43797 -0.41651 -0.41316 -0.40956 -0.38782 -0.38665 -0.37758 -0.36356 -0.36059 -0.35596 -0.35028 -0.34310 -0.32974 -0.32838 -0.31751 -0.30682 -0.27942 -0.27533 -0.23775 -0.23481 -0.20827 -0.20017 -0.19415 -0.18342 -0.12269 -0.07391 -0.04157 -0.02796 0.02080 0.02119 0.04538 0.07208 0.09146 0.09862 0.10130 0.10562 0.12777 0.14047 0.14662 0.15250 0.15485 0.16431 0.17434 0.18884 0.19827 0.20213 0.20866 0.21417 0.21963 0.23136 0.24150 0.25271 0.25436 0.26629 0.27551 0.28105 0.29275 0.29364 0.29809 0.30385 0.31145 0.32328 0.33265 0.33501 0.34261 0.35218 0.35484 0.35747 0.36984 0.37152 0.37431 0.37472 0.37595 0.38782 0.39637 0.40030 0.40568 0.41552 0.41646 0.42253 0.43032 0.43214 0.44196 0.45948 0.48059 0.48908 0.49496 0.50455 0.51407 0.52237 0.52625 0.53710 0.54457 0.54630 0.56444 0.58051 0.61384 0.61930 0.62970 0.64305 0.65136 0.66115 0.68274 0.69137 0.73049 0.76746 0.77229 0.77541 0.78382 0.83267 0.83700 0.84887 0.85409 0.88371 0.89595 0.90771 0.94095 0.94852 0.95272 0.97602 1.00218 1.01253 1.02955 1.04563 1.05020 1.06941 1.08961 1.11462 1.14091 1.14631 1.17560 1.19405 1.20008 1.21278 1.23927 1.26869 1.27851 1.34254 1.40383 1.42532 1.46206 1.47250 1.66364 1.73422 22.23158 22.44355 22.50447 22.56750 22.57595 22.60408 22.61947 22.65551 22.70542 22.71955 22.73282 22.73890 22.78905 22.79820 31.47560 31.50333 41.54675 41.57793 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 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 -18.74905 -18.74421 -14.02739 -14.00741 -9.98586 -9.98024 -9.96992 -9.96618 -9.92395 -9.92270 -9.91934 -9.91862 -9.91642 -9.91633 -9.91424 -9.91326 -9.91099 -9.90500 -0.94202 -0.93314 -0.86011 -0.84859 -0.78693 -0.77153 -0.71883 -0.69165 -0.67910 -0.67226 -0.61132 -0.59382 -0.57707 -0.54998 -0.52030 -0.51440 -0.49778 -0.48448 -0.46282 -0.45228 -0.43797 -0.41651 -0.41316 -0.40956 -0.38782 -0.38665 -0.37758 -0.36356 -0.36059 -0.35596 -0.35028 -0.34310 -0.32974 -0.32838 -0.31751 -0.30682 -0.27942 -0.27533 -0.23775 -0.23481 -0.20827 -0.20017 -0.19415 -0.18342 -0.12269 -0.07391 -0.04157 -0.02796 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13249 0.85924 0.96410 0.88613 1.32092 1.04167 1.01290 0.45584 0.23557 0.39940 1.13254 0.85915 0.97513 0.86892 1.33752 1.06031 0.96507 0.42307 0.22347 0.35682 1.15909 0.83128 0.81935 0.76965 1.01068 0.97102 1.16142 0.23682 0.19408 0.52205 1.15903 0.83140 0.81280 0.75779 0.95649 0.98368 1.21396 0.19122 0.22767 0.55570 1.17423 0.81379 0.73945 0.50177 0.89255 0.90901 0.83512 -0.05308 -0.16254 0.25406 1.17435 0.81369 0.75165 0.48931 0.91990 0.91767 0.77068 -0.07088 -0.29046 0.22369 1.17435 0.81371 0.75113 0.49676 0.91300 0.91967 0.77300 -0.07000 -0.31314 0.22793 1.17428 0.81377 0.74652 0.48140 0.90902 0.91263 0.80756 -0.08344 -0.28916 0.23628 1.17453 0.81365 0.78048 0.37292 0.94064 0.85103 0.70441 0.19030 0.08363 0.19195 1.17456 0.81360 0.78387 0.40676 0.93855 0.86430 0.68202 0.33589 0.08914 0.19291 1.17443 0.81388 0.76741 0.35100 0.94255 0.85673 0.75599 -0.14177 -0.01827 0.17769 1.17428 0.81399 0.74344 0.58824 0.90782 0.94642 0.78613 0.19464 0.20168 0.23775 1.17439 0.81396 0.75582 0.55613 0.91683 0.96648 0.72485 0.05140 0.19964 0.21725 1.17434 0.81401 0.75049 0.56993 0.90944 0.96023 0.75224 0.07678 0.20764 0.22462 1.17444 0.81404 0.76978 0.31567 0.84902 0.94113 0.76451 -0.07755 -0.27577 0.18490 1.17434 0.81409 0.74898 0.54682 0.91801 0.91822 0.78782 0.13461 0.11022 0.26258 1.17433 0.81410 0.74492 0.56161 0.93639 0.89670 0.79669 0.19262 0.05532 0.26408 1.17442 0.81410 0.75730 0.52988 0.93792 0.92784 0.73663 0.07680 0.00823 0.23932 0.50872 0.20658 0.51032 0.20405 0.51017 0.19906 0.51434 0.26100 0.51451 0.25823 0.51564 0.25144 0.45946 0.15519 0.49604 0.20333 0.49431 0.19215 0.49328 0.18678 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.308248 -0.202008 -0.675424 -0.689726 0.095639 0.300403 0.313578 0.291124 -0.103539 -0.281610 0.320341 -0.594383 -0.376744 -0.439726 0.539837 -0.415702 -0.436752 -0.202451 0.284700 0.285625 0.290770 0.224656 0.227262 0.232919 0.385356 0.300625 0.313539 0.319940 0.00000 6.64986251e-01 -3.67806268e-01 -2.06431078e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6902 -0.9349 -0.0052 1.9315 -51.1466 -107.6210 -109.1605 4.4852 0.0232 0.0361 38.1628 -18.3116 -19.8511 4.4852 0.0232 0.0361 95.8094 -13.1675 0.0541 -9.1184 -4.9497 0.2567 -1.7042 2.5550 -0.0419 -0.0751 -2863.9912 -1601.8826 -115.6198 164.7119 0.4204 11.2856 0.4336 -0.0423 0.0607 -755.1130 -866.4719 -291.3634 0.1109 0.1421 -2.2414 0 -798.4761813 6.601E-9 1.647E-4 28.3730726,-13.6142359,-14.7588367,3.3346444,0.017246,0.026823 C01 [X(C14H10N2O2)] 0.6649863 -0.3678063 -0.0020643 @ 0.000053119 0.000095254 -0.000475223 0.000049864 0.000148387 -0.000244784 -0.000001683 0.000040659 -0.000117124 -0.000033356 0.000003024 -0.000004139 -0.000018489 0.000077306 -0.000269928 0.000042608 -0.000101049 -0.000244858 -0.000006010 -0.000029097 -0.000247473 0.000114960 0.000108129 -0.000205591 0.000006628 -0.000372804 0.000913858 -0.000006132 0.000122347 0.000659498 -0.000052204 -0.000210517 -0.000027119 -0.000119731 0.000081504 -0.000003524 -0.000119434 0.000012797 -0.000029594 0.000078724 0.000032155 0.000011217 0.000210695 -0.000033165 0.000013075 -0.000091911 0.000131814 0.000019755 0.000066927 -0.000037886 0.000007309 -0.000060499 -0.000038694 0.000010094 -0.000010700 0.000019747 0.000008872 -0.000016533 -0.000022423 0.000010554 0.000025171 0.000018834 0.000006020 -0.000031083 0.000019786 0.000000448 0.000010331 -0.000027575 0.000001506 -0.000025155 0.000022894 -0.000001611 -0.000026886 -0.000062848 0.000219697 -0.000026380 0.000026705 -0.000011825 -0.000005993 -0.000028965 0.000000413 -0.000006848 0.000003683 0.000000476 228.16199999999986 AuxInfo=1/0/N:18,14,16,17,13,12,15,8,7,6,11,5,10,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s3s5;s6;s8;s7;s4s12;s11;s13s15;s14s16;s12;s13;s14;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000074473 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,14,16,17,13,12,15,8,7,6,11,5,10,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s3s5;s6;s8;s7;s4s12;s11;s13s15;s14s16;s12;s13;s14;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6979.inp" -scrdir="/scratch/" chk=000074473-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 000074473 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000914 0.000162 0.008922 0.002636 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.895090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.6051812404 200 472 200 62 62 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 28 28 28 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 0 228.16199999999986 AuxInfo=1/0/N:18,14,16,17,13,12,15,8,7,6,11,5,10,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s3s5;s6;s8;s7;s4s12;s11;s13s15;s14s16;s12;s13;s14;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532959 0.000000 2.612994 6.134683 0.000000 6.455018 5.120703 8.626922 0.000000 2.424149 3.714344 2.453742 6.574711 0.000000 3.704323 2.413279 5.225158 3.727859 2.933352 0.000000 3.716798 2.419874 3.744555 6.260664 1.434917 2.559074 0.000000 2.401383 3.695405 4.378510 4.249177 2.537430 1.426878 2.911579 0.000000 1.296914 4.236375 2.902314 5.727431 1.474813 2.538213 2.528260 1.478434 0.000000 4.258796 1.274196 5.007503 4.942157 2.554816 1.495018 1.497738 2.535975 2.962181 0.000000 2.898454 4.898632 1.375564 8.002670 1.445763 4.379078 2.479112 3.869117 2.536653 3.865362 0.000000 4.864997 2.835619 6.607648 2.442573 4.341201 1.407899 3.844458 2.463744 3.826075 2.499980 5.786886 0.000000 2.828524 4.858626 5.277034 3.726195 3.838129 2.446078 4.331871 1.420293 2.508046 3.823960 5.043265 2.822480 0.000000 4.898495 2.822648 4.233938 7.430028 2.476196 3.835924 1.409177 4.320338 3.823754 2.489022 2.858478 4.987457 5.740568 0.000000 5.095780 4.257317 7.238268 1.388769 5.217732 2.458054 5.017127 2.860411 4.338700 3.815664 6.635176 1.421882 2.457513 6.266770 0.000000 4.329138 5.082327 2.436289 8.940058 2.479758 5.218904 2.829252 5.016569 3.836733 4.326165 1.433654 6.590392 6.300567 2.447448 7.618594 0.000000 4.228351 5.087071 6.642485 2.450899 4.994304 2.825309 5.195997 2.456892 3.800989 4.320226 6.300309 2.454316 1.399910 6.567046 1.431787 7.473368 0.000000 5.135933 4.238926 3.716923 8.691064 2.852658 5.003059 2.444118 5.192066 4.327447 3.797852 2.466022 6.259338 6.584045 1.416500 7.461066 1.401007 7.582051 0.000000 5.818874 2.471756 7.329191 2.713899 4.945535 2.152340 4.153135 3.441592 4.689073 2.666432 6.366782 1.095960 3.917997 5.066148 2.201407 6.979730 3.461629 6.434029 0.000000 2.465581 5.812884 5.072240 4.622878 4.149376 3.428317 4.938684 2.159766 2.684043 4.692334 5.130837 3.916550 1.094311 6.332546 3.456700 6.495840 2.176161 6.993906 5.011811 0.000000 5.842977 2.454798 5.327211 7.466518 3.454025 4.138373 2.156335 4.918955 4.683624 2.652930 3.951682 5.063058 6.315093 1.093441 6.437508 3.446813 6.958805 2.198591 4.902667 7.029943 0.000000 4.994965 6.154893 2.664877 10.000774 3.469650 6.289753 3.926104 5.994725 4.716995 5.422942 2.184733 7.671074 7.218748 3.442592 8.665313 1.096853 8.446017 2.171846 8.076021 7.307177 4.358314 0.000000 4.879177 6.161178 7.414189 2.690171 5.966168 3.922002 6.264339 3.448862 4.675982 5.416902 7.209191 3.448109 2.168723 7.645933 2.190291 8.442304 1.096695 8.625317 4.373767 2.514036 8.054594 9.380102 0.000000 6.210466 4.889955 4.595892 9.606653 3.948052 5.972787 3.436151 6.258373 5.422843 4.668198 3.454393 7.164411 7.659611 2.180068 8.422062 2.162054 8.620935 1.095395 7.228192 8.087812 2.538378 2.494077 9.676344 0.000000 1.778917 6.279695 1.034482 8.117901 2.594745 4.976798 4.018211 3.908019 2.467043 5.062660 2.055578 6.292416 4.583690 4.791967 6.736825 3.350815 5.978899 4.519195 7.126886 4.226845 5.865199 3.690571 6.657864 5.476674 0.000000 3.542962 6.980488 1.017312 9.644198 3.379891 6.218757 4.563004 5.395814 3.919348 5.909196 2.086486 7.608910 6.271116 4.824566 8.255560 2.641666 7.645281 4.035324 8.303918 6.007615 5.906044 2.431627 8.393375 4.739174 1.803289 0.000000 6.877202 6.112306 9.201319 1.016180 7.292995 4.554483 7.112070 4.850131 6.306187 5.857284 8.692540 3.367854 4.057862 8.333873 2.101243 9.713477 2.666936 9.554594 3.727088 4.787228 8.425750 10.752658 2.472694 10.500891 8.604570 10.215292 0.000000 7.166057 4.966086 9.178596 1.016345 6.985321 4.057031 6.468965 4.849585 6.313030 5.045308 8.430299 2.657319 4.551505 7.511470 2.098878 9.243207 3.375484 8.843026 2.497081 5.516065 7.398918 10.326602 3.703686 9.687177 8.757338 10.190891 1.744377 0.000000 C14H10N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,14,16,17,13,12,15,8,7,6,11,5,10,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s6;s1s5s8;s2s6s7;s3s5;s6;s8;s7;s4s12;s11;s13s15;s14s16;s12;s13;s14;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8645217 0.3000119 0.2227218 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= 8256 NPrTT= 43186 LenC2= 7437 LenP2D= 25022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.45D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -798.199221778680 -798.280984899934 -0.081763121254 -798.329819580349 -0.048834680415 -797.968691285009 0.361128295340 -798.451728319170 -0.483037034161 -798.471161437912 -0.019433118743 -798.475160007018 -0.003998569105 -798.476250391645 -0.001090384628 -798.476278643169 -0.000028251523 -798.476284578656 -0.000005935487 -798.476232776166 0.000051802490 -798.476232526936 0.000000249230 -798.476232972285 -0.000000445349 -798.476232999928 -0.000000027643 -798.476233043416 -0.000000043487 -798.476233046429 -0.000000003013 -798.476233046446 -0.000000000017 -798.476233046526 -0.000000000080 -798.476233046515 0.000000000011 -798.476233047 19 7.945997430226e+02 -4.267490140335e+03 1.471808983025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083688. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.83D-15 1.15D-09 XBig12= 1.79D+03 3.33D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.83D-15 1.15D-09 XBig12= 2.53D+02 1.71D+00. 84 vectors produced by pass 2 Test12= 9.83D-15 1.15D-09 XBig12= 9.83D-01 1.10D-01. 84 vectors produced by pass 3 Test12= 9.83D-15 1.15D-09 XBig12= 9.24D-04 4.25D-03. 71 vectors produced by pass 4 Test12= 9.83D-15 1.15D-09 XBig12= 1.78D-07 4.26D-05. 17 vectors produced by pass 5 Test12= 9.83D-15 1.15D-09 XBig12= 1.11D-11 3.44D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.15D-09 XBig12= 7.93D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.218 6.641 200.783 -0.007 -0.008 66.012 745.171 75.887 552.403 -0.064 -0.084 99.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1778S Tue Jun 6 16:21:05 2017 -18.74905 -18.74421 -14.02740 -14.00741 -9.98586 -9.98025 -9.96992 -9.96618 -9.92396 -9.92271 -9.91935 -9.91862 -9.91643 -9.91633 -9.91424 -9.91326 -9.91100 -9.90501 -0.94202 -0.93314 -0.86011 -0.84859 -0.78693 -0.77154 -0.71884 -0.69165 -0.67911 -0.67226 -0.61132 -0.59383 -0.57707 -0.54999 -0.52031 -0.51440 -0.49779 -0.48449 -0.46283 -0.45229 -0.43797 -0.41651 -0.41316 -0.40956 -0.38783 -0.38665 -0.37758 -0.36356 -0.36059 -0.35597 -0.35028 -0.34310 -0.32975 -0.32838 -0.31751 -0.30682 -0.27942 -0.27534 -0.23776 -0.23481 -0.20827 -0.20017 -0.19415 -0.18342 -0.12269 -0.07391 -0.04157 -0.02797 0.02080 0.02119 0.04537 0.07208 0.09146 0.09862 0.10128 0.10559 0.12776 0.14047 0.14661 0.15250 0.15485 0.16430 0.17432 0.18883 0.19824 0.20212 0.20865 0.21415 0.21962 0.23135 0.24146 0.25265 0.25434 0.26628 0.27546 0.28104 0.29274 0.29364 0.29808 0.30381 0.31146 0.32327 0.33265 0.33502 0.34259 0.35216 0.35485 0.35746 0.36984 0.37152 0.37431 0.37469 0.37590 0.38780 0.39635 0.40025 0.40564 0.41552 0.41645 0.42250 0.43028 0.43211 0.44194 0.45947 0.48059 0.48910 0.49495 0.50454 0.51407 0.52238 0.52622 0.53709 0.54456 0.54630 0.56445 0.58051 0.61385 0.61930 0.62970 0.64304 0.65136 0.66115 0.68274 0.69137 0.73050 0.76746 0.77229 0.77541 0.78383 0.83267 0.83701 0.84887 0.85409 0.88370 0.89594 0.90771 0.94095 0.94851 0.95272 0.97603 1.00214 1.01250 1.02954 1.04564 1.05021 1.06940 1.08957 1.11462 1.14091 1.14631 1.17560 1.19405 1.20008 1.21276 1.23926 1.26870 1.27850 1.34253 1.40382 1.42532 1.46206 1.47250 1.66364 1.73422 22.23158 22.44355 22.50446 22.56750 22.57594 22.60407 22.61946 22.65550 22.70542 22.71955 22.73281 22.73890 22.78904 22.79819 31.47560 31.50333 41.54674 41.57793 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.308217 -0.201992 -0.675375 -0.689711 0.095591 0.300289 0.313676 0.291197 -0.103606 -0.281631 0.320356 -0.594349 -0.376776 -0.439760 0.539835 -0.415734 -0.436746 -0.202466 0.284713 0.285628 0.290777 0.224658 0.227264 0.232929 0.385350 0.300622 0.313539 0.319940 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 N N C C C C C C C C C C C C C C -0.308217 -0.201992 0.010597 -0.056232 0.095591 0.300289 0.313676 0.291197 -0.103606 -0.281631 0.320356 -0.309636 -0.091148 -0.148983 0.539835 -0.191076 -0.209482 0.030463 0.00000 6.52827769e-01 -3.89081910e-01 -2.06328380e-03 3.35217823e+02 6.64084192e+00 2.00783007e+02 -6.78831513e-03 -7.92879477e-03 6.60124933e+01 -5.6544 -0.0009 -0.0005 -0.0004 6.3114 11.2155 49.5104 83.9449 127.9995 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 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 49.5100 83.9443 127.9986 152.2667 177.8222 193.2747 235.6406 279.0862 302.1402 326.3125 375.4209 396.3262 406.8331 419.9597 425.8695 438.3405 440.3908 452.3228 466.8848 490.1145 531.0042 547.9173 575.3168 580.0284 659.9957 666.9549 671.5260 723.3984 741.9283 762.2322 798.2049 824.3300 832.9616 843.1243 878.3212 890.4900 912.8683 940.2679 947.0779 990.3163 992.6417 1012.0132 1041.1827 1049.0599 1096.3576 1124.9053 1171.9093 1177.8860 1188.7980 1243.6178 1277.8874 1318.0460 1346.5964 1352.8835 1398.4068 1418.7234 1425.2841 1450.9794 1464.2111 1495.7145 1507.9513 1544.4016 1561.9920 1577.5242 1592.0892 1619.6730 1632.9482 1646.7615 3122.9361 3126.3984 3139.5342 3148.7581 3164.3655 3172.2334 3282.8765 3558.9549 3628.2727 3699.3333 6.8590 4.7248 6.4928 6.4494 4.8112 4.6289 4.5105 5.1328 4.7853 7.1909 6.3134 3.9438 9.7755 1.0634 3.1497 3.9518 1.3742 2.9148 9.5128 1.2486 3.5425 6.5190 5.3156 4.8629 6.8251 3.0567 7.2193 2.6094 6.6342 5.2877 1.6711 7.0946 1.1438 1.5685 2.5015 6.0197 1.4258 4.1165 2.3085 1.3733 1.3875 2.0755 1.6222 2.4306 2.1433 1.4587 1.3202 2.4543 1.4100 1.5665 2.4498 2.3366 3.5635 3.9251 4.4684 8.4759 4.0507 3.1975 4.8635 4.8617 4.1214 7.3248 3.4091 7.0262 1.8682 6.2470 3.8685 1.3646 1.0876 1.0896 1.0915 1.0935 1.0947 1.0962 1.0619 1.0451 1.0898 1.1041 0.0099 0.0196 0.0627 0.0881 0.0896 0.1019 0.1476 0.2356 0.2574 0.4511 0.5243 0.3650 0.9533 0.1105 0.3366 0.4474 0.1570 0.3514 1.2217 0.1767 0.5885 1.1531 1.0366 0.9639 1.7516 0.8011 1.9181 0.8045 2.1516 1.8101 0.6273 2.8404 0.4676 0.6569 1.1370 2.8124 0.7001 2.1443 1.2200 0.7935 0.8055 1.2524 1.0361 1.5760 1.5179 1.0876 1.0683 2.0063 1.1741 1.4274 2.3570 2.3916 3.8072 4.2327 5.1483 10.0516 4.8482 3.9662 6.1433 6.4082 5.5216 10.2935 4.9005 10.3020 2.7901 9.6555 6.0776 2.1803 6.2494 6.2747 6.3390 6.3875 6.4585 6.4991 6.7430 7.7995 8.4525 8.9021 9.8608 0.1895 0.0479 0.1382 3.5714 0.1844 0.8023 1.1360 10.0463 0.4730 7.5228 1.4529 18.4829 33.4279 0.1093 0.8616 253.1555 19.2837 2.6273 126.9423 19.3925 0.5857 9.9307 0.1620 10.5355 16.0029 3.0570 26.4299 4.6678 4.2630 85.1533 22.6830 90.4540 48.2329 12.9620 10.2741 5.2169 5.3973 14.7793 3.4578 0.3170 23.4020 12.1323 4.5096 4.1140 23.1097 16.8352 25.2686 14.7069 9.4389 136.4170 194.1041 471.6183 154.0505 20.5092 4.3774 91.2366 91.6775 5.5983 51.1769 95.5055 261.1741 13.7576 59.0824 230.9841 108.9782 90.1148 340.8363 10.7103 20.5957 8.6423 28.0775 9.5738 9.1614 72.6753 154.8098 69.1446 24.9468 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.22 0.00 0.00 0.33 0.00 0.00 -0.05 0.00 0.00 -0.28 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 0.18 0.00 0.00 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