Gaussian 09 GINC-KIMIK2099 CBGUSER 000135110 EM64L-G09RevD.01 10-Jul-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 176.13049999999993 0 1 AuxInfo=1/0/N:8,9,13,14,11,12,5,4,7,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s6;s2;s2;s3s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7512.inp" -scrdir="/scratch/" chk=000135110.chk nprocshared=8 mem=21GB #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 000135110 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 16 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 6 4 8 9 10 29 30 5 15 16 6 17 18 7 10 11 19 20 21 22 23 24 12 13 25 14 26 14 27 28 1.2289 1.4624 1.4624 1.4624 1.4128 1.0116 1.0104 1.5287 1.0979 1.0977 1.5218 1.0972 1.0936 1.4928 1.3769 1.3783 1.0958 1.0961 1.0958 1.0968 1.0962 1.0941 1.3948 1.3949 1.085 1.3948 1.0872 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 10 10 29 2 2 2 5 5 15 4 4 4 6 6 17 1 1 5 6 6 10 2 2 2 19 19 20 2 2 2 22 22 23 3 3 7 7 7 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 29 30 30 5 15 16 15 16 16 6 17 18 17 18 18 5 7 7 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 12 12 13 25 25 14 26 26 14 27 27 13 28 28 110.4535 110.462 110.4569 119.6463 120.9132 119.4078 111.1055 111.3728 109.4127 109.155 108.7263 106.9462 112.048 108.4792 110.866 106.8419 111.5549 106.778 122.0762 119.2113 118.7125 120.0896 117.3701 122.5403 110.5879 112.2089 110.6037 108.3695 106.502 108.3649 110.2486 112.4821 112.1257 107.5682 104.8506 109.1932 122.1456 119.1141 118.7403 118.7112 123.0341 118.2375 120.007 120.7713 119.2217 120.0019 120.0267 119.9706 119.9994 120.0131 119.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 29 29 30 30 2 2 2 15 15 15 16 16 16 4 4 17 17 18 18 1 1 5 5 6 6 11 11 6 6 10 10 3 3 7 7 7 7 25 25 10 10 26 26 11 11 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 7 12 7 12 6 17 18 6 17 18 6 17 18 1 7 1 7 1 7 10 11 10 11 3 12 3 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -178.1932 59.8861 -58.1338 59.3065 -62.6142 179.3659 59.1953 -61.9347 176.9301 -178.3015 60.5685 -60.5666 172.3343 52.2779 -71.25 49.836 -70.2204 166.2518 -179.7168 0.2604 -1.8107 178.1665 58.9764 176.6823 -66.3744 -177.8206 -60.1147 56.8286 -61.4897 56.2163 173.1595 30.6617 -149.3157 -88.0168 92.0058 155.633 -24.3445 -29.9787 150.0329 149.9994 -29.989 -0.016 -179.9932 179.9718 -0.0054 179.9966 -1.5416 0.0085 178.4703 -179.972 0.0374 0.006 -179.9846 -0.0121 179.652 -178.5484 1.1157 -0.0098 -179.9145 179.9809 0.0762 0.0129 179.9177 -179.6513 0.2534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6348 LenP2D= 21332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.20D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00199 0.00428 0.00557 0.00832 0.01009 0.01494 0.01815 0.01938 0.02030 0.02129 0.02152 0.02157 0.02173 0.02214 0.02283 0.02294 0.03281 0.04171 0.04780 0.05422 0.05621 0.06663 0.07022 0.07114 0.07436 0.07596 0.09128 0.09213 0.12634 0.12934 0.14419 0.15180 0.15702 0.15950 0.15983 0.16003 0.16015 0.16037 0.16066 0.16090 0.16240 0.16545 0.18039 0.18299 0.21812 0.22205 0.22401 0.22769 0.24395 0.24472 0.25062 0.26380 0.29640 0.30352 0.32999 0.33730 0.33966 0.33980 0.34063 0.34094 0.34141 0.34211 0.34275 0.34541 0.35045 0.35183 0.35239 0.35307 0.35808 0.36374 0.36837 0.37593 0.40799 0.43408 0.44093 0.45535 0.45830 0.46122 0.46824 0.48314 0.51748 0.69884 0.82184 RFO step: Lambda=-3.65786390D-08. 1 2 0.00131806 0.00000075 0.00000044 0.00000009 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 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 2.42893 2.80188 2.78646 2.78359 2.60173 1.92239 1.95033 2.91176 2.11470 2.08559 2.90629 2.10003 2.08656 2.79233 2.74409 2.70016 2.08558 2.11783 2.08939 2.08820 2.11977 2.08816 2.70750 2.64866 2.06793 2.64513 2.07309 2.68964 2.06790 2.07155 1.97935 1.97874 1.96588 2.10270 2.03624 2.14424 1.94915 1.94998 1.88725 1.91053 1.88455 1.87977 1.95946 1.91820 1.91718 1.87998 1.92838 1.85752 2.07028 2.11802 2.09423 2.10616 2.11595 2.06103 1.90667 1.98643 1.91200 1.89118 1.88623 1.87872 1.91562 1.97797 1.92701 1.88459 1.87655 1.87878 2.11160 2.09636 2.07523 2.13462 2.07707 2.07147 2.11198 2.07226 2.09894 2.07780 2.10429 2.10109 2.10562 2.08527 2.09230 -2.58364 1.55307 -0.51261 1.42904 -0.71744 -2.78311 0.96981 -1.14630 3.03291 -3.03643 1.13064 -0.97333 -3.02431 1.15048 -0.95865 0.98162 -1.12678 3.04727 -3.12781 0.01419 0.01368 -3.12751 1.34523 -2.84590 -0.80782 -2.76918 -0.67713 1.36096 -0.72741 1.36464 -2.88046 0.34716 -2.83249 -1.76699 1.33654 2.49392 -0.68573 -0.04809 3.08293 3.13263 -0.01954 0.00430 -3.13769 -3.12704 0.01414 -3.13829 -0.00372 -0.00700 3.12757 3.13043 -0.00723 -0.01076 3.13476 -0.00396 3.13963 -3.13855 0.00503 -0.00031 -3.14012 3.13729 -0.00251 0.00776 -3.13563 -3.13582 0.00398 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00008 0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00005 0.00007 -0.00009 0.00006 -0.00010 0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00003 -0.00004 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00008 -0.00002 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00008 -0.00007 0.00014 -0.00002 -0.00001 0.00005 0.00005 0.00005 0.00001 0.00001 0.00002 -0.00021 -0.00017 -0.00023 -0.00012 -0.00008 -0.00014 -0.00005 0.00002 -0.00012 -0.00005 0.00006 0.00003 -0.00001 0.00023 0.00020 0.00016 0.00021 0.00018 0.00014 0.00022 0.00023 0.00025 0.00027 0.00030 0.00031 0.00006 0.00015 0.00005 0.00014 0.00009 0.00002 0.00000 -0.00007 -0.00005 -0.00006 0.00004 0.00003 0.00001 -0.00002 0.00007 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00018 0.00007 0.00005 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00002 -0.00006 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00004 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00019 0.00000 -0.00016 0.00007 -0.00007 0.00000 0.00002 -0.00008 -0.00004 0.00012 0.00000 -0.00002 -0.00002 0.00009 0.00001 -0.00010 -0.00002 0.00004 -0.00009 -0.00009 0.00018 -0.00011 0.00013 -0.00002 -0.00002 -0.00006 0.00000 0.00007 -0.00003 0.00005 -0.00004 -0.00004 -0.00016 0.00005 0.00016 0.00005 -0.00005 0.00004 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00044 -0.00055 -0.00045 -0.00004 -0.00014 -0.00005 0.00030 0.00027 0.00025 -0.00002 -0.00005 -0.00007 0.00034 0.00034 0.00042 0.00076 0.00075 0.00083 0.00007 -0.00011 0.00009 -0.00009 0.00109 0.00100 0.00111 0.00108 0.00099 0.00110 0.00112 0.00104 0.00115 0.00046 0.00044 0.00043 0.00041 0.00045 0.00043 0.00036 0.00018 0.00038 0.00021 -0.00031 -0.00013 -0.00014 0.00004 0.00020 0.00024 0.00002 0.00007 0.00007 0.00009 -0.00011 -0.00008 -0.00002 -0.00003 -0.00006 -0.00007 0.00011 0.00006 0.00009 0.00003 -0.00005 0.00001 -0.00004 0.00002 0.00002 0.00015 0.00007 0.00006 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00011 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00026 0.00004 -0.00018 0.00006 -0.00009 0.00003 0.00006 -0.00001 -0.00013 0.00018 -0.00009 -0.00001 -0.00002 0.00007 0.00006 -0.00012 0.00001 0.00000 -0.00006 -0.00010 0.00015 -0.00013 0.00013 -0.00001 0.00002 -0.00006 0.00000 0.00005 -0.00005 0.00005 -0.00006 -0.00005 -0.00007 0.00003 0.00011 0.00005 -0.00007 0.00007 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00036 -0.00063 -0.00053 0.00010 -0.00017 -0.00006 0.00034 0.00031 0.00030 -0.00001 -0.00004 -0.00005 0.00013 0.00016 0.00019 0.00064 0.00067 0.00069 0.00002 -0.00009 -0.00003 -0.00014 0.00115 0.00103 0.00111 0.00130 0.00119 0.00126 0.00133 0.00122 0.00129 0.00068 0.00067 0.00068 0.00067 0.00075 0.00074 0.00042 0.00033 0.00043 0.00035 -0.00022 -0.00011 -0.00014 -0.00003 0.00014 0.00018 0.00006 0.00010 0.00007 0.00007 -0.00004 -0.00004 -0.00002 -0.00002 -0.00006 -0.00006 0.00007 0.00003 0.00007 0.00003 -0.00004 0.00000 -0.00005 0.00000 2.42895 2.80203 2.78653 2.78365 2.60172 1.92239 1.95035 2.91173 2.11469 2.08560 2.90631 2.10001 2.08654 2.79222 2.74411 2.70016 2.08557 2.11781 2.08940 2.08817 2.11972 2.08813 2.70748 2.64862 2.06792 2.64511 2.07308 2.68965 2.06790 2.07155 1.97909 1.97877 1.96570 2.10277 2.03615 2.14427 1.94921 1.94997 1.88712 1.91071 1.88445 1.87976 1.95944 1.91827 1.91724 1.87986 1.92838 1.85752 2.07023 2.11793 2.09438 2.10603 2.11608 2.06102 1.90669 1.98637 1.91199 1.89123 1.88619 1.87877 1.91556 1.97792 1.92694 1.88462 1.87666 1.87883 2.11152 2.09643 2.07523 2.13462 2.07704 2.07150 2.11197 2.07223 2.09898 2.07781 2.10430 2.10108 2.10562 2.08526 2.09230 -2.58400 1.55243 -0.51313 1.42914 -0.71761 -2.78317 0.97015 -1.14599 3.03321 -3.03644 1.13060 -0.97339 -3.02418 1.15065 -0.95846 0.98225 -1.12611 3.04797 -3.12779 0.01410 0.01364 -3.12765 1.34638 -2.84487 -0.80671 -2.76788 -0.67594 1.36222 -0.72608 1.36586 -2.87917 0.34784 -2.83182 -1.76631 1.33721 2.49467 -0.68500 -0.04767 3.08326 3.13306 -0.01919 0.00408 -3.13780 -3.12718 0.01411 -3.13814 -0.00353 -0.00694 3.12767 3.13050 -0.00716 -0.01080 3.13472 -0.00398 3.13961 -3.13861 0.00497 -0.00024 -3.14009 3.13737 -0.00249 0.00771 -3.13562 -3.13587 0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.004453 0.001318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.790355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 6 4 8 9 10 29 30 5 15 16 6 17 18 7 10 11 19 20 21 22 23 24 12 13 25 14 26 14 27 28 1.2853 1.4827 1.4745 1.473 1.3768 1.0173 1.0321 1.5408 1.1191 1.1036 1.5379 1.1113 1.1042 1.4776 1.4521 1.4289 1.1036 1.1207 1.1057 1.105 1.1217 1.105 1.4327 1.4016 1.0943 1.3997 1.097 1.4233 1.0943 1.0962 -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 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 4 4 8 10 10 29 2 2 2 5 5 15 4 4 4 6 6 17 1 1 5 6 6 10 2 2 2 19 19 20 2 2 2 22 22 23 3 3 7 7 7 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 29 30 30 5 15 16 15 16 16 6 17 18 17 18 18 5 7 7 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 12 12 13 25 25 14 26 26 14 27 27 13 28 28 113.4085 113.3732 112.6366 120.4761 116.668 122.8559 111.6778 111.7258 108.1314 109.4652 107.9766 107.7032 112.2688 109.9047 109.8466 107.7151 110.4879 106.4283 118.6184 121.3539 119.9908 120.6741 121.235 118.0883 109.2442 113.8142 109.5493 108.3567 108.0732 107.643 109.7568 113.3293 110.4098 107.9788 107.5186 107.646 120.9856 120.1125 118.9018 122.305 119.0074 118.6864 121.0075 118.732 120.2602 119.0493 120.5671 120.3835 120.6429 119.4773 119.8798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 29 29 30 30 2 2 2 15 15 15 16 16 16 4 4 17 17 18 18 1 1 5 5 6 6 11 11 6 6 10 10 3 3 7 7 7 7 25 25 10 10 26 26 11 11 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 7 12 7 12 6 17 18 6 17 18 6 17 18 1 7 1 7 1 7 10 11 10 11 3 12 3 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 -148.0317 88.9841 -29.3702 81.8779 -41.1063 -159.4606 55.566 -65.6784 173.7727 -173.9745 64.7811 -55.7678 -173.2802 65.9178 -54.9266 56.2424 -64.5596 174.5959 -179.2104 0.813 0.7835 -179.1931 77.0759 -163.0583 -46.2845 -158.6623 -38.7965 77.9773 -41.6778 78.188 -165.0382 19.8909 -162.2898 -101.2412 76.578 142.8911 -39.2897 -2.7555 176.6388 179.4862 -1.1195 0.2465 -179.7766 -179.1664 0.8104 -179.8107 -0.2129 -0.4012 179.1966 179.3606 -0.4145 -0.6165 179.6084 -0.2266 179.8874 -179.8257 0.2883 -0.018 -179.9157 179.7536 -0.144 0.4445 -179.6582 -179.6692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:8,9,13,14,11,12,5,4,7,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s6;s2;s2;s3s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126474 0.000000 2.662631 4.604739 0.000000 2.847151 1.462423 4.954453 0.000000 2.410846 2.466891 4.298352 1.528682 0.000000 1.228900 2.960722 2.878664 2.529652 1.521764 0.000000 2.351472 4.083019 2.441732 3.850241 2.593669 1.492844 0.000000 4.202790 1.462443 5.721849 2.402531 3.766698 4.296246 5.498692 0.000000 4.034877 1.462421 4.925864 2.402636 2.878806 3.495909 4.190190 2.402579 0.000000 2.846160 4.738106 1.412811 4.834254 3.800991 2.487084 1.376921 6.064206 4.820429 0.000000 3.515099 4.867907 3.714561 4.413078 2.935207 2.453619 1.378314 6.321659 4.730146 2.416054 0.000000 4.217867 5.977421 2.420588 6.088212 4.936222 3.760525 2.385053 7.328044 5.838373 1.394839 2.789670 0.000000 4.695321 6.080919 4.202458 5.759604 4.305292 3.738569 2.385952 7.542563 5.764172 2.789761 1.394912 2.415853 0.000000 4.976271 6.556917 3.700198 6.478257 5.139112 4.247046 2.754475 7.984830 6.251453 2.415999 2.415966 1.394818 1.394778 0.000000 3.903209 2.124669 5.999300 1.097865 2.154890 3.469990 4.686826 2.674121 2.696039 5.769734 5.011254 6.951977 6.336778 7.194611 0.000000 2.659850 2.100139 5.099009 1.097652 2.149214 2.772051 4.244435 2.630426 3.354744 5.154993 4.936337 6.486492 6.314218 6.980140 1.764268 0.000000 2.884943 3.399098 4.987868 2.145711 1.097233 2.118310 3.074220 4.542440 3.884104 4.383596 3.120195 5.440717 4.485831 5.482265 2.466946 2.434818 0.000000 3.268800 2.786625 4.620941 2.173433 1.093621 2.175920 2.701048 4.135315 2.607538 3.912382 2.687101 4.844099 3.921814 4.847922 2.480206 3.064327 1.758607 0.000000 4.085563 2.113389 5.849626 2.655949 4.068122 4.450601 5.786487 1.095752 3.362101 6.325851 6.702601 7.664154 7.978021 8.399703 3.024301 2.407405 4.696094 4.673778 0.000000 5.027043 2.133505 6.671316 2.701920 4.128670 4.964808 6.165653 1.096059 2.691202 6.871513 6.814316 8.097741 8.049369 8.623234 2.506770 3.032240 4.783016 4.365502 1.777357 0.000000 4.753408 2.113601 5.820360 3.361792 4.574609 4.902269 5.953225 1.095774 2.667188 6.310949 6.859074 7.514203 7.980166 8.269820 3.694568 3.625861 5.455413 4.838937 1.755991 1.777323 0.000000 4.705682 2.109989 5.189646 3.356921 3.914048 4.310589 4.884800 2.579718 1.096846 5.266980 5.520436 6.211865 6.428261 6.736262 3.658862 4.188787 4.949456 3.646436 3.600906 2.919554 2.371035 0.000000 4.808610 2.136902 5.912130 2.632629 3.169474 4.152780 4.857594 2.772950 1.096193 5.657112 5.149994 6.613474 6.185418 6.845860 2.460005 3.657274 3.996125 2.721460 3.767625 2.611299 3.175255 1.769336 0.000000 3.787581 2.130967 4.305375 2.775534 2.638013 3.030343 3.376927 3.360645 1.094106 3.985267 3.827619 4.880119 4.752373 5.212149 3.216027 3.752436 3.674932 2.134732 4.209346 3.745879 3.603497 1.736459 1.785299 0.000000 3.827411 4.859401 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6.460351 5.693893 2.105544 4.518235 2.613993 4.776311 4.002836 6.953936 6.034252 5.997971 5.576707 6.578924 7.447034 6.427676 5.813152 6.715060 5.072499 5.482226 2.413661 5.846123 4.701237 0.000000 2.005766 3.927376 1.010370 4.311484 3.912815 2.550231 2.681411 4.926179 4.495629 2.117444 4.054655 3.341095 4.808242 4.525550 5.393873 4.331200 4.633222 4.410079 4.946458 5.918038 5.051953 4.773839 5.504206 4.076280 4.786952 3.663140 5.880899 5.467337 1.745844 0.000000 1.3397027 0.3894498 0.3608413 -9.91238 -9.90190 -9.90079 -9.90069 -9.90015 -9.89616 -9.89615 -9.89500 -9.88968 -0.96231 -0.84436 -0.83173 -0.77121 -0.70975 -0.68484 -0.66555 -0.63649 -0.60691 -0.56842 -0.55181 -0.52436 -0.49232 -0.47205 -0.44868 -0.43758 -0.43430 -0.41153 -0.40749 -0.39606 -0.39255 -0.38556 -0.37755 -0.35430 -0.34895 -0.34202 -0.33522 -0.32046 -0.31794 -0.31507 -0.30954 -0.29847 -0.29746 -0.26842 -0.22841 -0.19192 -0.17158 -0.15773 -0.07024 -0.02048 0.00570 0.07724 0.08591 0.09182 0.10170 0.11343 0.12107 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1.121732 7.269754 6.203414 8.372034 7.458343 8.452380 2.556158 3.692284 4.418904 3.546522 3.825823 2.711288 3.125485 1.801271 0.000000 4.691532 2.127452 6.536736 2.700138 2.895084 3.975772 4.712297 3.408220 1.105006 5.973861 4.658028 6.913333 5.814969 6.846738 2.836536 3.754583 3.647041 2.216793 4.222590 3.839798 3.667339 1.782481 1.797444 0.000000 4.021893 4.631297 4.633640 4.069797 2.584676 2.742915 2.180734 6.025058 4.823824 3.463450 1.094300 3.911598 2.152784 3.422355 4.520037 4.715166 2.628496 2.069194 6.178468 6.712712 6.556045 5.482753 5.534913 3.993075 0.000000 4.989021 7.518865 2.660714 7.255230 6.073235 4.724764 3.474623 8.340571 8.316491 2.183432 3.914419 1.097033 3.448146 2.170341 8.191077 7.242882 6.375045 6.180826 7.909532 9.334520 8.629306 8.601647 9.310657 7.889736 5.008625 0.000000 5.845753 6.908775 5.334079 6.497934 5.003563 4.704968 3.468420 8.259799 7.025573 3.957529 2.173006 3.442708 1.094286 2.190607 7.002733 7.062869 5.001732 4.484873 8.347097 9.053203 8.645634 7.485374 7.816302 6.123070 2.483455 4.350462 0.000000 6.200942 8.077937 4.593756 7.763529 6.336152 5.430401 3.952778 9.209234 8.503988 3.454004 3.428763 2.161267 2.186786 1.096216 8.510377 8.061610 6.475078 6.090359 9.044025 10.148008 9.508704 8.830559 9.443012 7.789136 4.327055 2.492001 2.522898 0.000000 3.551933 6.483304 1.017285 6.249014 5.470295 3.933168 3.387073 6.946898 7.601347 2.085918 4.554471 2.636627 4.827215 4.029516 7.279949 5.921376 5.904337 5.923420 6.273091 7.910221 7.273264 7.890055 8.549310 7.487693 5.518366 2.423195 5.904958 4.731423 0.000000 1.796196 4.872993 1.032069 4.554937 3.981639 2.488508 2.607641 5.296065 6.109237 2.058192 4.022304 3.349626 4.801810 4.520586 5.588306 4.141584 4.483679 4.615170 4.600723 6.199918 5.759947 6.504321 6.976990 6.114168 4.741753 3.684798 5.881091 5.476579 1.799790 0.000000 1.3417318 0.3491230 0.3040195 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6241 LenP2D= 20833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.40D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.362741022738 -612.465191679824 -0.102450657086 -612.570407883106 -0.105216203282 -611.521288769668 1.049119113438 -612.525952723396 -1.004663953728 -612.650801686232 -0.124848962836 -612.653212400214 -0.002410713982 -612.653519551124 -0.000307150910 -612.653585859601 -0.000066308478 -612.653456434723 0.000129424878 -612.653456270060 0.000000164663 -612.653456845837 -0.000000575777 -612.653456958685 -0.000000112848 -612.653456994774 -0.000000036089 -612.653456995255 -0.000000000481 -612.653456995476 -0.000000000222 -612.653456995491 -0.000000000014 -612.653456995489 0.000000000002 -612.653456995 18 6.104847905005e+02 -3.216102215645e+03 1.098578826147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 2818572288 MDV= 2707777638 LenX= 2707777638 LenY= 2707747613 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.13033718e-02 4.23318653e-01 -7.05722472e-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 8 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 1 1 1 0.028733561 -0.043912988 0.028258646 -0.000637976 -0.003636279 -0.003529341 -0.013047534 0.016071101 -0.007062949 -0.009357984 -0.007079076 0.009224146 0.002163783 0.002624620 0.005767958 -0.023297795 0.031353599 -0.022577107 0.055220453 0.018858398 0.018830457 -0.001093533 -0.011303806 0.001735590 -0.004736222 -0.010381996 -0.010931724 0.003068951 -0.064627485 -0.004304528 -0.021976859 0.019937738 -0.007761997 -0.021577230 -0.000669832 -0.009280047 -0.004622799 0.021656969 0.002835207 -0.006939756 -0.006942886 -0.004182782 0.007941239 0.013584710 -0.001183412 0.001002130 -0.004791061 0.002877607 0.000535945 0.006440035 0.006349847 -0.002902246 0.002665729 -0.003132568 0.000300045 -0.001320142 0.006213865 0.011423861 0.010388983 -0.001919258 -0.000089075 -0.002638957 -0.005501023 0.003558726 -0.004195783 -0.002999585 0.005593717 0.014312690 -0.002770464 -0.005942573 0.002489776 0.002095841 0.006241582 0.002602312 0.002131843 -0.001714599 -0.006070465 -0.001719697 -0.003214029 0.005615276 0.000002110 -0.005989318 0.000058380 -0.002596836 -0.002822262 -0.001975931 -0.002806332 0.004177798 0.000886371 0.007936533 0.064627485 0.014192010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.679249623493 -612.679285335879 -0.000035712386 -612.679284873554 0.000000462325 -612.679383750721 -0.000098877167 -612.679383972591 -0.000000221871 -612.679383927349 0.000000045243 -612.679384054281 -0.000000126932 -612.679384058377 -0.000000004096 -612.679384058513 -0.000000000136 -612.679384058576 -0.000000000063 -612.679384058587 -0.000000000010 -612.679384059 11 6.095439496413e+02 -3.161427474520e+03 1.071857285788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 2818572288 MDV= 2707777638 LenX= 2707777638 LenY= 2707747613 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= 14878 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 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 -18.744480 -14.001965 -13.978217 -9.978946 -9.959511 -9.912683 -9.911027 -9.909997 -9.909624 -9.904462 -9.903660 -9.898924 -9.898756 -9.897649 -0.935842 -0.842022 -0.824468 -0.763964 -0.703555 -0.678192 -0.660890 -0.627240 -0.600562 -0.568734 -0.548284 -0.518862 -0.490928 -0.479565 -0.450024 -0.435378 -0.423946 -0.408462 -0.402131 -0.390350 -0.384165 -0.382498 -0.372608 -0.349837 -0.345935 -0.335242 -0.326169 -0.324546 -0.314482 -0.312050 -0.307556 -0.294180 -0.288216 -0.275823 -0.229095 -0.199386 -0.178710 -0.148364 -0.082343 -0.023962 0.003260 0.076204 0.081503 0.089899 0.102505 0.113122 0.114668 0.120225 0.129032 0.129995 0.135562 0.141465 0.157478 0.159142 0.169043 0.169679 0.179086 0.183045 0.192868 0.203752 0.209141 0.213384 0.216993 0.229027 0.235297 0.244653 0.252270 0.263452 0.269712 0.279587 0.281078 0.292349 0.316093 0.321524 0.325983 0.333521 0.341917 0.345903 0.352991 0.361599 0.368384 0.371976 0.378657 0.385104 0.385773 0.397571 0.400673 0.403689 0.413048 0.423072 0.435279 0.450192 0.456402 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13249 0.85923 0.96491 0.88830 1.26960 1.10031 1.00856 0.43713 0.27716 0.37567 1.15937 0.83099 0.83141 0.71555 1.09543 0.97740 0.94295 0.29831 0.12444 0.11368 1.15908 0.83128 0.81896 0.76936 1.03927 0.96009 1.14514 0.27703 0.18451 0.49019 1.17434 0.81419 0.72919 0.64819 0.86347 0.93851 0.82527 0.10327 0.17211 0.09529 1.17426 0.81407 0.72544 0.65749 0.87349 0.88595 0.92184 0.08525 0.17162 0.19557 1.17465 0.81376 0.79000 0.34939 0.90480 0.85491 0.68916 0.00175 0.04133 0.16414 1.17426 0.81391 0.74300 0.47300 0.88756 0.89698 0.84777 -0.06653 -0.14466 0.21811 1.17431 0.81435 0.73498 0.68414 0.85549 0.87082 0.94509 0.14936 0.15621 0.23637 1.17430 0.81435 0.73467 0.68263 0.92837 0.86291 0.88158 0.21061 0.15873 0.16932 1.17446 0.81392 0.76887 0.35222 0.92389 0.85663 0.76561 -0.07358 -0.05054 0.15324 1.17440 0.81398 0.75436 0.56598 0.92514 0.92147 0.75830 0.05769 0.13067 0.21341 1.17432 0.81413 0.74597 0.53355 0.88906 0.92562 0.81920 0.08667 0.16660 0.25115 1.17435 0.81417 0.74669 0.53210 0.90232 0.91809 0.80459 0.04278 0.11735 0.24890 1.17445 0.81412 0.76011 0.52130 0.92804 0.90977 0.75409 0.14461 -0.03009 0.21990 0.51259 0.30127 0.51071 0.25144 0.50615 0.26875 0.51239 0.26693 0.51275 0.24336 0.50960 0.30710 0.51345 0.27081 0.51329 0.26175 0.50832 0.30684 0.51536 0.26842 0.51911 0.25084 0.51472 0.26677 0.51587 0.25668 0.51603 0.25874 0.49651 0.20612 0.46202 0.15872 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 O 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 H H H -0.313376 -0.089546 -0.674932 -0.363831 -0.504974 0.216108 0.156605 -0.621118 -0.617482 0.315276 -0.315387 -0.406265 -0.301348 -0.196307 0.186135 0.237853 0.225104 0.220674 0.243888 0.183296 0.215737 0.224958 0.184834 0.216219 0.230055 0.218506 0.227450 0.225233 0.297370 0.379266 0.00000 -3.90217274e-01 2.20205768e-01 -1.22203793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9918 0.5597 -0.3106 1.1805 -74.3024 -73.7636 -87.9897 6.6816 0.1127 -1.5097 4.3828 4.9217 -9.3045 6.6816 0.1127 -1.5097 -45.1178 -22.8870 21.5429 -32.3921 -11.5405 -8.9837 2.8694 5.1933 11.2993 7.7884 -3555.6469 -722.3901 -413.9026 -151.1104 136.3496 -119.9936 71.8833 75.5039 113.3764 -705.2936 -709.2084 -212.8431 20.2393 27.5489 -62.2961 0 -612.6793841 6.011E-9 1.628E-5 3.258504,3.6591356,-6.9176395,4.967615,0.0838124,-1.1224058 C01 [X(C11H16N2O1)] -0.3902173 0.2202058 -0.1222038 @ -0.000025472 0.000002895 0.000004219 -0.000006593 0.000001017 -0.000081183 0.000021179 0.000024504 -0.000002404 -0.000027701 0.000035539 0.000056554 0.000037312 0.000014759 0.000002793 -0.000019462 -0.000011426 0.000000505 0.000012617 -0.000006645 -0.000017430 0.000026614 -0.000002969 0.000036713 0.000020791 0.000009300 -0.000028126 -0.000015140 0.000008547 0.000029239 -0.000016050 0.000006828 -0.000004922 -0.000001474 0.000002619 -0.000005282 0.000010617 0.000000191 0.000004848 0.000012726 0.000004261 0.000002490 0.000008333 -0.000013409 -0.000000624 0.000005017 -0.000007375 -0.000007817 -0.000007234 0.000000369 -0.000000168 -0.000004321 -0.000011233 -0.000003325 -0.000008040 -0.000008456 -0.000004597 -0.000009082 -0.000002267 0.000000377 -0.000004022 -0.000011119 -0.000007256 0.000002487 -0.000013207 0.000010812 -0.000007803 -0.000014124 -0.000006220 -0.000003153 -0.000007918 0.000015405 0.000007438 -0.000003579 -0.000006321 0.000003897 0.000002947 0.000004386 0.000001853 0.000000996 -0.000001402 -0.000001494 0.000001489 0.000002803 -0.000000323 -0.000006192 0.000007993 -0.000013516 0.000003659 -0.000002058 176.13049999999993 AuxInfo=1/0/N:8,9,13,14,11,12,5,4,7,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s6;s2;s2;s3s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000135110 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:8,9,13,14,11,12,5,4,7,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s6;s2;s2;s3s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16496.inp" -scrdir="/scratch/" chk=000135110-Freq.chk nprocshared=8 mem=21GB #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 000135110 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 16 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000139 0.000043 0.104618 0.031515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.508611e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.3468602248 172 400 172 52 52 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 30 30 30 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 0 176.13049999999993 AuxInfo=1/0/N:8,9,13,14,11,12,5,4,7,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s6;s2;s2;s3s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.321732 0.000000 2.617812 5.560613 0.000000 2.788258 1.482691 5.265813 0.000000 2.431255 2.502068 4.453137 1.540837 0.000000 1.285335 3.191057 2.916140 2.556457 1.537944 0.000000 2.410800 4.397467 2.462240 3.915369 2.611624 1.477638 0.000000 3.868776 1.474529 6.122021 2.471790 3.758453 4.180892 5.473618 0.000000 4.617687 1.473011 6.670686 2.470023 3.206419 4.191820 5.162619 2.452741 0.000000 2.891736 5.439005 1.376774 5.082036 3.947726 2.545840 1.452109 6.301465 6.327547 0.000000 3.702945 4.971474 3.739947 4.479547 2.989471 2.532734 1.428865 6.255671 5.376341 2.470648 0.000000 4.321019 6.673035 2.434652 6.357956 5.095501 3.844116 2.484439 7.612565 7.402243 1.432745 2.817387 0.000000 4.887699 6.287952 4.239854 5.875896 4.389594 3.829001 2.479266 7.560351 6.602863 2.863256 1.401609 2.452732 0.000000 5.125521 7.028240 3.715731 6.684062 5.269697 4.334189 2.856568 8.153518 7.518715 2.465415 2.434664 1.399742 1.423298 0.000000 3.803285 2.163104 6.286533 1.119053 2.185322 3.488412 4.769507 3.004303 2.635818 6.025620 5.123362 7.249879 6.507889 7.450707 0.000000 2.374344 2.105914 4.990163 1.103647 2.154504 2.639768 4.113197 2.504985 3.375646 5.071633 4.944180 6.443842 6.328028 6.966046 1.794834 0.000000 3.011328 3.439491 4.903994 2.185195 1.111288 2.154143 2.994363 4.619905 4.036262 4.327432 3.154830 5.380818 4.486758 5.444642 2.395879 2.617527 0.000000 3.264374 2.658478 4.926174 2.179120 1.104161 2.184759 2.783952 4.098538 2.868199 4.194542 2.713218 5.144921 4.032221 5.081540 2.640662 3.062394 1.774313 0.000000 3.299551 2.113052 5.509785 2.688060 3.855843 3.932384 5.259390 1.103641 3.396570 5.901766 6.249981 7.272590 7.540955 7.978887 3.402808 2.279567 4.675945 4.420083 0.000000 4.667099 2.182820 7.069757 2.843269 4.323993 4.973029 6.339431 1.120708 2.816321 7.245353 7.057228 8.578302 8.404086 9.079995 2.977324 2.828793 5.014070 4.698491 1.803625 0.000000 4.551697 2.118439 6.518409 3.417284 4.538410 4.842998 5.986010 1.105658 2.674932 6.714832 6.738835 7.952158 7.959780 8.495043 3.967464 3.551368 5.495434 4.695479 1.788190 1.797104 0.000000 5.194165 2.119262 7.026898 3.416632 4.096761 4.849680 5.702613 2.681130 1.105026 6.734973 5.937448 7.748813 7.063214 7.890235 3.701246 4.204591 5.019105 3.682269 3.662248 3.140070 2.425896 0.000000 5.365420 2.176403 7.598088 2.836637 3.797573 4.981200 6.042907 2.807628 1.121732 7.269754 6.203414 8.372034 7.458343 8.452380 2.556159 3.692283 4.418904 3.546523 3.825822 2.711288 3.125485 1.801270 0.000000 4.691532 2.127452 6.536737 2.700138 2.895084 3.975773 4.712298 3.408220 1.105006 5.973862 4.658029 6.913334 5.814969 6.846739 2.836536 3.754583 3.647041 2.216794 4.222590 3.839798 3.667340 1.782481 1.797444 0.000000 4.021892 4.631297 4.633640 4.069796 2.584676 2.742915 2.180734 6.025058 4.823824 3.463449 1.094300 3.911598 2.152784 3.422355 4.520036 4.715166 2.628495 2.069194 6.178468 6.712713 6.556046 5.482753 5.534913 3.993076 0.000000 4.989021 7.518865 2.660714 7.255230 6.073235 4.724764 3.474623 8.340572 8.316491 2.183432 3.914419 1.097032 3.448146 2.170341 8.191076 7.242883 6.375044 6.180825 7.909532 9.334521 8.629306 8.601646 9.310657 7.889736 5.008624 0.000000 5.845752 6.908775 5.334078 6.497934 5.003562 4.704968 3.468420 8.259799 7.025573 3.957528 2.173005 3.442708 1.094286 2.190606 7.002732 7.062869 5.001732 4.484872 8.347096 9.053203 8.645634 7.485373 7.816302 6.123071 2.483455 4.350461 0.000000 6.200942 8.077938 4.593756 7.763529 6.336153 5.430400 3.952778 9.209234 8.503988 3.454004 3.428762 2.161267 2.186786 1.096216 8.510376 8.061610 6.475077 6.090358 9.044025 10.148009 9.508705 8.830559 9.443012 7.789137 4.327054 2.492001 2.522898 0.000000 3.551932 6.483304 1.017284 6.249014 5.470295 3.933167 3.387073 6.946898 7.601347 2.085918 4.554471 2.636628 4.827215 4.029516 7.279948 5.921376 5.904337 5.923419 6.273090 7.910221 7.273264 7.890054 8.549310 7.487694 5.518366 2.423196 5.904957 4.731423 0.000000 1.796195 4.872993 1.032070 4.554937 3.981640 2.488508 2.607641 5.296065 6.109237 2.058192 4.022305 3.349626 4.801811 4.520587 5.588306 4.141584 4.483678 4.615169 4.600722 6.199918 5.759947 6.504320 6.976990 6.114168 4.741753 3.684799 5.881091 5.476580 1.799790 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:8,9,13,14,11,12,5,4,7,10,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s6;s2;s2;s3s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3417318 0.3491230 0.3040194 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= 6786 NPrTT= 34272 LenC2= 6241 LenP2D= 20833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.40D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.408478512872 -612.501512782647 -0.093034269775 -612.575473408788 -0.073960626141 -612.026682517165 0.548790891624 -612.628156258931 -0.601473741766 -612.676360290311 -0.048204031380 -612.678819020814 -0.002458730504 -612.679267134650 -0.000448113835 -612.679304403200 -0.000037268550 -612.679314036144 -0.000009632945 -612.679369675557 -0.000055639413 -612.679369295112 0.000000380445 -612.679369937768 -0.000000642656 -612.679369962823 -0.000000025055 -612.679369995652 -0.000000032829 -612.679369996217 -0.000000000565 -612.679369996244 -0.000000000027 -612.679369996253 -0.000000000009 -612.679369996 18 6.095439890112e+02 -3.161427510434e+03 1.071857291201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 2818572288 MDV= 2707777350 LenX= 2707777350 LenY= 2707747325 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282484. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 3.92D+02 1.33D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 9.84D+01 1.86D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.97D-01 5.69D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 8.77D-05 1.21D-03. 49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.48D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.74D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 6.46D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.550 -7.885 149.563 -17.145 -5.468 88.618 311.560 -29.620 326.467 -49.787 -13.390 145.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1066.600S 2017-07-10T12:26:45.000+02:00 -18.74448 -14.00195 -13.97822 -9.97894 -9.95951 -9.91269 -9.91103 -9.91000 -9.90963 -9.90447 -9.90366 -9.89893 -9.89875 -9.89765 -0.93584 -0.84202 -0.82446 -0.76397 -0.70356 -0.67819 -0.66089 -0.62724 -0.60056 -0.56873 -0.54828 -0.51886 -0.49093 -0.47956 -0.45002 -0.43538 -0.42394 -0.40846 -0.40213 -0.39035 -0.38416 -0.38250 -0.37260 -0.34984 -0.34594 -0.33524 -0.32617 -0.32455 -0.31448 -0.31205 -0.30756 -0.29418 -0.28822 -0.27582 -0.22909 -0.19938 -0.17871 -0.14837 -0.08234 -0.02396 0.00326 0.07621 0.08151 0.08989 0.10250 0.11313 0.11467 0.12022 0.12904 0.13000 0.13556 0.14146 0.15748 0.15914 0.16905 0.16968 0.17910 0.18304 0.19286 0.20375 0.20914 0.21338 0.21699 0.22904 0.23529 0.24465 0.25228 0.26346 0.26971 0.27960 0.28110 0.29233 0.31612 0.32152 0.32598 0.33352 0.34192 0.34592 0.35300 0.36161 0.36838 0.37199 0.37870 0.38511 0.38578 0.39756 0.40067 0.40371 0.41304 0.42304 0.43524 0.45016 0.45639 0.46840 0.48528 0.50227 0.50504 0.52166 0.52899 0.55981 0.59055 0.60571 0.62347 0.63397 0.65810 0.68175 0.69078 0.71348 0.75116 0.76062 0.79519 0.81911 0.83446 0.83721 0.88710 0.90184 0.91305 0.95115 0.95838 0.96256 0.98883 0.99659 1.00595 1.04115 1.05485 1.06169 1.08327 1.10680 1.11922 1.12971 1.13495 1.14586 1.15105 1.19592 1.20129 1.22743 1.26410 1.29316 1.35370 1.41400 1.42693 1.47936 1.51041 1.71073 22.29750 22.51903 22.52732 22.57380 22.58737 22.60157 22.62124 22.66984 22.68328 22.71666 22.77631 31.50733 31.53036 41.56154 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 O 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 H H H -0.313400 -0.089440 -0.675000 -0.364003 -0.504882 0.216229 0.156554 -0.621157 -0.617548 0.315415 -0.315370 -0.406323 -0.301284 -0.196310 0.186166 0.237890 0.225070 0.220638 0.243896 0.183287 0.215725 0.224959 0.184829 0.216238 0.230020 0.218530 0.227421 0.225233 0.297356 0.379261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.313400 -0.089440 0.001617 0.060053 -0.059175 0.216229 0.156554 0.021751 0.008477 0.315415 -0.085350 -0.187792 -0.073863 0.028923 0.00000 3.49803820e-01 -3.03155066e-01 -3.95865974e-02 1.82550331e+02 -7.88492806e+00 1.49562703e+02 -1.71446637e+01 -5.46809375e+00 8.86175414e+01 -7.5269 -0.0005 -0.0005 0.0006 3.7162 5.6569 23.9478 38.3291 45.4115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8714 38.2768 45.4043 90.1060 140.4908 172.2529 215.5011 227.6380 235.1452 244.0256 278.0059 349.5573 384.4914 405.1920 414.3453 416.3995 438.7855 480.2246 508.3251 514.0887 552.6221 584.1751 644.4607 719.6576 730.7208 753.6646 760.7568 821.4944 825.1293 848.5859 925.6793 937.8598 949.9299 976.7411 982.7776 1024.0340 1028.6578 1036.8772 1060.9532 1078.0706 1089.7589 1130.2569 1155.0684 1161.7086 1177.3839 1215.1698 1249.6026 1270.6854 1285.2465 1298.1239 1334.4697 1349.3655 1370.6532 1406.2065 1416.0859 1428.7310 1433.9022 1443.8030 1460.6848 1463.9238 1474.1092 1475.3554 1476.0642 1485.8201 1524.8352 1572.7671 1592.4169 1630.5141 2834.1248 2846.4642 2869.6498 2970.7335 3015.0314 3017.3071 3048.8094 3064.1866 3072.2837 3082.0316 3117.8076 3138.3368 3149.6672 3170.4457 3320.7222 3630.4468 4.0994 3.6204 2.7047 4.2399 5.6967 3.6858 1.2202 2.9647 1.4459 1.9808 1.9219 4.8045 2.1997 2.1975 3.1153 3.6970 2.9791 1.2084 3.2523 2.8426 6.5314 3.0160 4.9450 3.8448 2.3711 1.6191 2.5499 1.2187 4.9805 1.5212 2.2794 2.3370 1.7499 1.3322 2.3264 2.2989 2.1282 1.4923 1.7529 2.0816 1.3496 1.3950 1.3758 1.3801 1.0729 1.5671 2.7260 2.5469 1.8178 1.6432 1.9536 1.7312 1.3428 5.5921 1.1583 1.4949 1.3520 1.3834 1.0603 1.0948 1.1085 1.0742 1.9501 1.0628 4.0085 6.2201 1.5160 6.4836 1.0580 1.0603 1.0688 1.0666 1.0708 1.0719 1.0897 1.0908 1.0997 1.1000 1.0866 1.0894 1.0925 1.0995 1.0599 1.0913 0.0014 0.0031 0.0033 0.0203 0.0662 0.0644 0.0334 0.0905 0.0471 0.0695 0.0875 0.3459 0.1916 0.2126 0.3151 0.3777 0.3379 0.1642 0.4951 0.4426 1.1752 0.6064 1.2101 1.1732 0.7459 0.5418 0.8695 0.4846 1.9979 0.6454 1.1508 1.2111 0.9304 0.7488 1.3239 1.4203 1.3268 0.9453 1.1625 1.4254 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