Gaussian 09 GINC-KIMIK2070 CBGUSER 000254627 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,6,4,7,15,13,14,12,16,5,9,8,11,10,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30O1ON2CC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s7s8;s3s9;s3s8;s9;s11;s13;s2s14s15;s2;s4;s4;s6;s6;s7;s7;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3255.inp" -scrdir="/scratch/" chk=000254627.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254627 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 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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 R31 R32 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 12 13 13 14 14 15 15 17 17 17 10 16 17 11 12 5 6 18 19 8 9 7 20 21 10 22 23 10 12 11 13 14 24 15 25 16 26 16 27 28 29 30 1.2139 1.3712 1.449 1.3986 1.3243 1.5018 1.5344 1.11 1.1135 1.385 1.4346 1.5269 1.1097 1.1072 1.5159 1.1106 1.1102 1.4815 1.4392 1.4344 1.4262 1.4164 1.1039 1.3733 1.0927 1.3866 1.0917 1.4273 1.0854 1.0934 1.0992 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 16 11 5 5 5 6 6 18 4 4 8 4 4 4 7 7 20 6 6 6 10 10 22 5 5 10 5 5 11 1 1 7 3 3 9 3 3 8 9 9 15 11 11 16 13 13 16 2 2 14 2 2 2 28 28 29 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 17 12 6 18 19 18 19 19 8 9 9 7 20 21 20 21 21 10 22 23 22 23 23 10 12 12 11 13 13 7 8 8 9 14 14 8 24 24 15 25 25 16 26 26 16 27 27 14 15 15 28 29 30 29 30 30 118.484 118.4955 112.1648 111.1899 108.3795 109.3333 109.9757 105.583 120.5103 120.4996 118.9772 111.296 109.6823 109.9474 109.7306 110.0482 105.9978 112.2671 110.9622 110.7774 108.2159 109.3515 104.9785 122.8615 119.2553 117.8831 118.2145 123.5961 118.1894 120.896 122.1314 116.9608 121.6363 118.0228 120.341 123.4177 117.9612 118.6211 121.6866 118.6669 119.6464 118.9817 119.7426 121.2757 118.9249 120.7192 120.3558 113.6016 124.5224 121.876 110.4195 101.4895 110.4135 110.8747 112.2745 110.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 17 17 16 16 16 12 12 11 11 6 6 18 18 19 19 5 5 5 18 18 18 19 19 19 4 4 9 9 4 4 8 8 4 4 4 20 20 20 21 21 21 6 6 22 22 23 23 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 3 3 9 9 9 9 25 25 11 11 26 26 13 13 27 27 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 17 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 14 15 28 29 30 9 14 8 24 8 9 8 9 8 9 7 20 21 7 20 21 7 20 21 10 12 10 12 11 13 11 13 10 22 23 10 22 23 10 22 23 1 8 1 8 1 8 1 7 1 7 3 24 3 24 3 14 3 14 15 25 15 25 16 26 16 26 16 27 16 27 2 15 2 15 2 14 2 14 -179.9361 0.0288 -62.3617 -179.9854 62.3964 0.2444 -179.7271 0.1252 -179.9617 25.6448 -155.6717 148.4191 -32.8974 -95.9604 82.7231 -51.8505 69.7678 -174.0514 -175.6684 -54.0501 62.1307 68.836 -169.5457 -53.3649 -0.6617 179.3824 -179.365 0.6791 -179.0342 0.9747 -0.3307 179.6782 53.8284 -67.4097 176.3981 -67.7618 171.0001 54.8079 175.971 54.7329 -61.4593 151.9865 -29.2411 -85.2123 93.5601 28.6139 -152.6137 -178.8135 2.4305 1.143 -177.6131 -0.6014 179.486 179.4405 -0.4721 -0.1418 179.829 179.8498 -0.1794 -179.792 0.2962 0.2169 -179.695 179.9958 -0.0098 0.0239 -179.9817 -0.0952 179.9684 179.8158 -0.1206 -179.9298 0.1043 0.0759 -179.89 179.9676 -0.0703 -0.0957 179.8664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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= 8256 NPrTT= 42591 LenC2= 7410 LenP2D= 24892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.80D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00637 0.01043 0.01228 0.01335 0.01625 0.01668 0.01704 0.01728 0.01885 0.01916 0.01955 0.02049 0.02069 0.02080 0.02089 0.02115 0.02214 0.02697 0.03306 0.03837 0.04522 0.05060 0.05672 0.06156 0.07971 0.08066 0.09264 0.09448 0.09964 0.10577 0.10626 0.12227 0.15651 0.16000 0.16002 0.16024 0.16045 0.16217 0.16860 0.18943 0.20057 0.22242 0.23302 0.23471 0.23968 0.24654 0.24839 0.25003 0.25101 0.26173 0.27915 0.28726 0.29371 0.31778 0.32053 0.32234 0.32471 0.32554 0.32625 0.32722 0.32873 0.32976 0.33327 0.33800 0.34418 0.34442 0.34622 0.34658 0.35547 0.36167 0.38944 0.39848 0.40104 0.40492 0.41403 0.42470 0.44096 0.46031 0.47375 0.50017 0.54026 0.58600 0.83001 RFO step: Lambda=-9.82604721D-08. 1 2 0.00087993 0.00000055 0.00000208 0.00000204 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.39598 2.64169 2.77206 2.64421 2.52885 2.87549 2.91947 2.08854 2.09978 2.66925 2.72329 2.91586 2.09263 2.08919 2.88790 2.09939 2.08562 2.82058 2.72612 2.74849 2.70483 2.68198 2.07037 2.63979 2.06887 2.65191 2.06452 2.70914 2.06710 2.09177 2.07770 2.09181 2.06502 2.04230 1.96176 1.92446 1.89931 1.91247 1.90877 1.85384 2.10435 2.12260 2.05621 1.93620 1.90899 1.91632 1.90875 1.92307 1.86925 1.94994 1.91304 1.96151 1.87974 1.89022 1.86572 2.13431 2.08180 2.06673 2.06953 2.15825 2.05539 2.11808 2.12363 2.04122 2.13950 2.04706 2.09662 2.17676 2.04780 2.05861 2.12354 2.09058 2.06901 2.10191 2.07552 2.10575 2.09047 2.08605 2.10667 2.02242 2.16235 2.09841 1.94349 1.83047 1.94415 1.91322 1.91757 1.91302 3.13344 -0.00666 -1.07211 -3.14002 1.07516 0.00809 -3.13090 -0.00682 3.13031 0.38587 -2.76293 2.52531 -0.62349 -1.73107 1.40331 -0.89269 1.21430 -3.02249 -3.03887 -0.93189 1.11451 1.21884 -2.95736 -0.91097 0.04576 -3.12472 -3.08890 0.02382 3.12627 -0.02114 -0.02234 3.11344 0.98398 -1.09821 3.11301 -1.12315 3.07785 1.00588 3.10984 1.02764 -1.04432 2.60328 -0.56187 -1.57814 1.53990 0.43376 -2.73139 -3.11897 0.04625 0.05126 -3.06670 -0.00951 3.13658 3.10433 -0.03277 0.00658 -3.13768 -3.12954 0.00938 -3.13953 -0.00856 -0.00371 3.12726 3.13151 -0.00630 -0.00755 3.13782 -0.00383 3.13686 -3.13493 0.00576 -3.14032 -0.00015 -0.00257 3.13760 -3.13725 0.00589 0.00526 -3.13479 0.00004 0.00002 0.00000 0.00006 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00009 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00005 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00012 0.00005 0.00004 -0.00006 -0.00002 -0.00001 -0.00003 0.00005 -0.00009 -0.00003 0.00001 0.00011 -0.00001 0.00002 0.00033 0.00004 0.00000 -0.00002 -0.00005 0.00000 0.00004 -0.00002 0.00002 0.00003 0.00008 0.00006 0.00010 0.00002 0.00010 0.00004 -0.00009 0.00010 0.00001 -0.00016 -0.00013 0.00011 0.00008 -0.00001 0.00007 -0.00006 0.00021 0.00002 -0.00005 -0.00007 -0.00028 0.00016 -0.00014 0.00014 -0.00002 -0.00026 -0.00002 0.00031 0.00016 0.00008 -0.00025 0.00002 -0.00006 0.00004 0.00034 -0.00003 -0.00034 0.00005 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-0.00029 0.00039 0.00042 0.00021 0.00025 -0.00022 0.00034 -0.00005 0.00051 -0.00009 -0.00009 -0.00018 -0.00018 0.00003 -0.00002 0.00013 0.00008 0.00013 0.00011 0.00013 0.00011 -0.00003 -0.00003 0.00002 0.00001 0.00004 -0.00003 0.00007 0.00000 -0.00011 -0.00003 -0.00010 -0.00002 0.00000 0.00001 0.00001 0.00016 0.00009 0.00002 -0.00002 0.00001 -0.00003 -0.00009 -0.00004 -0.00003 -0.00005 0.00000 0.00012 -0.00001 -0.00002 0.00039 0.00004 -0.00006 -0.00007 -0.00005 0.00000 0.00005 -0.00001 0.00001 0.00004 0.00003 0.00005 0.00007 -0.00003 0.00007 -0.00001 -0.00022 0.00011 -0.00004 -0.00026 -0.00010 0.00018 0.00011 0.00009 0.00001 -0.00011 0.00033 -0.00006 -0.00009 -0.00014 -0.00020 0.00015 -0.00019 0.00015 -0.00006 -0.00037 0.00012 0.00036 0.00015 0.00010 -0.00025 0.00008 -0.00013 0.00005 0.00034 -0.00004 -0.00031 0.00009 -0.00007 -0.00002 0.00006 0.00010 -0.00017 -0.00010 0.00019 -0.00009 0.00011 -0.00017 0.00006 0.00014 -0.00010 -0.00004 0.00002 0.00016 -0.00018 0.00007 -0.00003 0.00004 0.00004 -0.00017 0.00005 -0.00007 -0.00003 0.00038 0.00032 0.00025 -0.00031 -0.00030 0.00040 -0.00007 -0.00101 -0.00114 -0.00109 -0.00122 -0.00113 -0.00126 0.00090 0.00089 0.00099 0.00095 0.00094 0.00104 0.00077 0.00076 0.00086 -0.00033 -0.00039 -0.00020 -0.00027 0.00046 0.00059 0.00034 0.00047 0.00034 0.00082 0.00031 0.00030 0.00078 0.00027 0.00032 0.00080 0.00029 -0.00101 -0.00145 -0.00118 -0.00161 -0.00089 -0.00132 0.00119 0.00163 0.00125 0.00168 -0.00011 0.00036 -0.00017 0.00030 -0.00005 -0.00006 -0.00018 -0.00019 -0.00001 -0.00001 0.00012 0.00012 0.00011 0.00006 0.00012 0.00007 0.00002 0.00013 0.00002 0.00012 0.00007 0.00002 0.00012 0.00008 -0.00015 -0.00010 -0.00025 -0.00020 2.39597 2.64170 2.77206 2.64437 2.52894 2.87551 2.91945 2.08855 2.09975 2.66916 2.72325 2.91583 2.09259 2.08919 2.88803 2.09938 2.08560 2.82096 2.72615 2.74843 2.70476 2.68193 2.07037 2.63984 2.06886 2.65193 2.06456 2.70917 2.06715 2.09184 2.07766 2.09189 2.06501 2.04208 1.96187 1.92442 1.89904 1.91237 1.90896 1.85395 2.10444 2.12262 2.05610 1.93653 1.90893 1.91623 1.90860 1.92287 1.86940 1.94975 1.91319 1.96145 1.87938 1.89034 1.86608 2.13446 2.08189 2.06648 2.06961 2.15812 2.05544 2.11842 2.12360 2.04091 2.13959 2.04699 2.09660 2.17683 2.04791 2.05844 2.12344 2.09077 2.06893 2.10201 2.07535 2.10581 2.09061 2.08595 2.10663 2.02244 2.16252 2.09823 1.94356 1.83043 1.94420 1.91325 1.91741 1.91307 3.13337 -0.00669 -1.07173 -3.13970 1.07541 0.00778 -3.13120 -0.00642 3.13023 0.38486 -2.76406 2.52422 -0.62471 -1.73220 1.40205 -0.89178 1.21519 -3.02149 -3.03793 -0.93095 1.11555 1.21960 -2.95661 -0.91011 0.04543 -3.12510 -3.08910 0.02355 3.12673 -0.02055 -0.02200 3.11390 0.98432 -1.09739 3.11332 -1.12285 3.07863 1.00615 3.11015 1.02844 -1.04404 2.60227 -0.56332 -1.57932 1.53829 0.43287 -2.73271 -3.11778 0.04788 0.05251 -3.06502 -0.00962 3.13694 3.10416 -0.03247 0.00653 -3.13775 -3.12972 0.00920 -3.13954 -0.00857 -0.00360 3.12738 3.13162 -0.00624 -0.00743 3.13789 -0.00381 3.13699 -3.13491 0.00588 -3.14025 -0.00013 -0.00245 3.13767 -3.13739 0.00579 0.00501 -3.13499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000017 0.004772 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.269244e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 12 13 13 14 14 15 15 17 17 17 10 16 17 11 12 5 6 18 19 8 9 7 20 21 10 22 23 10 12 11 13 14 24 15 25 16 26 16 27 28 29 30 1.2679 1.3979 1.4669 1.3993 1.3382 1.5216 1.5449 1.1052 1.1112 1.4125 1.4411 1.543 1.1074 1.1056 1.5282 1.111 1.1037 1.4926 1.4426 1.4544 1.4313 1.4192 1.0956 1.3969 1.0948 1.4033 1.0925 1.4336 1.0939 1.1069 1.0995 1.1069 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 16 11 5 5 5 6 6 18 4 4 8 4 4 4 7 7 20 6 6 6 10 10 22 5 5 10 5 5 11 1 1 7 3 3 9 3 3 8 9 9 15 11 11 16 13 13 16 2 2 14 2 2 2 28 28 29 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 17 12 6 18 19 18 19 19 8 9 9 7 20 21 20 21 21 10 22 23 22 23 23 10 12 12 11 13 13 7 8 8 9 14 14 8 24 24 15 25 25 16 26 26 16 27 27 14 15 15 28 29 30 29 30 30 118.3168 117.0151 112.4003 110.2635 108.8224 109.5763 109.3646 106.2172 120.5702 121.6163 117.8122 110.9363 109.3768 109.7968 109.3631 110.1839 107.1 111.7234 109.609 112.3863 107.7014 108.3019 106.8979 122.2871 119.2781 118.4147 118.5754 123.6588 117.765 121.3572 121.6751 116.9535 122.5846 117.288 120.1272 124.7193 117.3305 117.9497 121.6699 119.7816 118.5458 120.4304 118.9184 120.6508 119.7749 119.5219 120.7031 115.8761 123.8938 120.2301 111.3536 104.8779 111.3918 109.6193 109.8687 109.6077 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 16 16 16 12 12 11 11 6 6 18 18 19 19 5 5 5 18 18 18 19 19 19 4 4 9 9 4 4 8 8 4 4 4 20 20 20 21 21 21 6 6 22 22 23 23 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 3 3 9 9 9 9 25 25 11 11 26 26 13 13 27 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 14 15 28 29 30 9 14 8 24 8 9 8 9 8 9 7 20 21 7 20 21 7 20 21 10 12 10 12 11 13 11 13 10 22 23 10 22 23 10 22 23 1 8 1 8 1 8 1 7 1 7 3 24 3 24 3 14 3 14 15 25 15 25 16 26 16 26 16 27 16 27 2 15 2 15 2 14 2 179.5331 -0.3818 -61.4273 -179.9097 61.602 0.4636 -179.3876 -0.3908 179.3533 22.109 -158.3041 144.6897 -35.7233 -99.183 80.404 -51.1471 69.5742 -173.1759 -174.1147 -53.3934 63.8566 69.8341 -169.4445 -52.1946 2.6217 -179.0331 -176.9806 1.3646 179.1221 -1.2112 -1.28 178.3867 56.3778 -62.923 178.3621 -64.3516 176.3476 57.6327 178.1805 58.8797 -59.8352 149.1568 -32.1927 -90.4206 88.2299 24.8527 -156.4969 -178.704 2.6501 2.9371 -175.7088 -0.5447 179.7127 177.8648 -1.8778 0.377 -179.7759 -179.3094 0.5376 -179.8818 -0.4904 -0.2126 179.1788 179.4225 -0.3611 -0.4325 179.7839 -0.2195 179.7288 -179.6182 0.3301 -179.9272 -0.0089 -0.1473 179.771 -179.7511 0.3375 0.3013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:17,6,4,7,15,13,14,12,16,5,9,8,11,10,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30O1ON2CC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s7s8;s3s9;s3s8;s9;s11;s13;s2s14s15;s2;s4;s4;s6;s6;s7;s7;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.581731 0.000000 4.135056 4.719543 0.000000 4.165566 6.564754 4.348804 0.000000 3.617708 5.612511 2.847229 1.501763 0.000000 3.614843 7.931528 5.122799 1.534446 2.519636 0.000000 2.379328 8.534983 4.986730 2.527437 2.926759 1.526933 0.000000 2.362446 6.339657 2.433939 2.507093 1.385011 2.852308 2.555181 0.000000 4.791729 4.180832 2.473519 2.549555 1.434595 3.825919 4.360934 2.429301 0.000000 1.213893 7.817649 3.744083 2.951747 2.517863 2.526581 1.515890 1.481450 3.816214 0.000000 4.963776 3.619665 1.398589 3.848139 2.462011 4.947927 5.192282 2.784252 1.434447 4.262053 0.000000 2.810840 5.913093 1.324258 3.824428 2.436731 4.270773 3.867039 1.439161 2.783380 2.502012 2.340286 0.000000 6.100393 3.696710 3.750618 2.987899 2.521168 4.431952 5.287806 3.759973 1.426179 5.036906 2.454471 4.206481 0.000000 6.341881 2.307642 2.413251 5.022142 3.765858 6.234949 6.584824 4.200516 2.473181 5.677213 1.416433 3.618833 2.823875 0.000000 7.235696 2.476993 4.225048 4.361158 3.773321 5.796119 6.623554 4.873402 2.444906 6.247476 2.826783 5.011541 1.373313 2.459707 0.000000 7.323068 1.371158 3.678020 5.205163 4.246593 6.566743 7.171501 5.033328 2.813006 6.502041 2.415009 4.754563 2.412314 1.386615 1.427300 0.000000 9.735860 1.448958 6.049090 7.230488 6.513058 8.651249 9.422018 7.422562 5.094697 8.875298 4.836055 7.172636 4.244162 3.650126 2.872735 2.423750 0.000000 5.153304 6.318812 4.873064 1.110018 2.166226 2.171276 3.482412 3.375077 2.715401 3.950355 4.117595 4.565695 2.654925 5.090462 3.965083 5.011645 6.805780 0.000000 4.579408 6.803553 4.809900 1.113546 2.133037 2.182189 2.853451 3.055441 2.995859 3.408466 4.273187 4.318729 3.265581 5.374125 4.577344 5.477145 7.399175 1.770938 0.000000 3.801554 7.992008 5.198003 2.175523 2.854010 1.109680 2.169556 3.103998 4.029990 2.842590 5.056936 4.383118 4.640485 6.305920 5.941018 6.657144 8.722807 2.466275 3.094405 0.000000 4.491130 8.689984 6.180299 2.177105 3.470072 1.107249 2.171796 3.918340 4.685320 3.480804 5.911621 5.350097 5.060464 7.144098 6.418556 7.338631 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4.333281 4.390426 3.271869 5.428335 4.612620 5.545841 7.462247 1.772594 0.000000 3.810505 8.137979 5.240006 2.179050 2.873260 1.107373 2.177197 3.098177 4.084596 2.820022 5.106969 4.383247 4.740915 6.368697 6.065888 6.775930 8.874650 2.467525 3.089530 0.000000 4.551889 8.818613 6.245304 2.183106 3.494757 1.105553 2.186386 3.948745 4.732713 3.498229 5.967944 5.384034 5.135070 7.205981 6.518999 7.443439 9.405341 2.540550 2.465376 1.780025 0.000000 2.947672 8.826669 5.391453 2.809443 3.295600 2.183038 1.110951 3.044299 4.655786 2.145247 5.523164 4.308699 5.508836 6.878271 6.848397 7.448009 9.662314 3.833371 2.681872 3.095316 2.515354 0.000000 2.575922 9.649002 5.874295 3.520555 3.970229 2.212709 1.103664 3.454594 5.408243 2.147742 6.184480 4.648994 6.360419 7.591767 7.717483 8.260203 10.544863 4.361499 3.870642 2.534274 2.559683 1.779065 0.000000 2.495583 6.860405 2.082645 4.729089 3.441716 4.901630 4.204157 2.182423 3.886062 2.688824 3.325996 1.095595 5.312922 4.487354 6.092016 5.744705 8.181370 5.514006 5.233953 4.934448 5.971476 4.629112 4.764355 0.000000 6.460290 4.640151 4.682090 2.689237 2.785041 4.163211 5.190720 4.180017 2.191800 5.257372 3.470069 4.906217 1.094800 3.928455 2.147461 3.434254 4.930270 2.133742 2.802972 4.473669 4.582321 5.320956 6.197708 5.988465 0.000000 6.787890 2.589969 2.604943 6.033453 4.657297 7.164016 7.343372 4.829496 3.474493 6.272119 2.169644 3.937262 3.926339 1.092497 3.455357 2.173958 4.053818 6.168863 6.399006 7.194381 8.124258 7.619367 8.273396 4.608111 5.020946 0.000000 8.298757 2.780400 5.335815 5.060472 4.686796 6.537534 7.455178 5.889263 3.454160 7.220419 3.937841 6.099254 2.157271 3.452288 1.093865 2.202994 2.581079 4.531520 5.148324 6.724009 7.029784 7.580485 8.486960 7.171609 2.459113 4.363799 0.000000 9.955112 2.135317 6.398880 7.204195 6.588695 8.712974 9.442370 7.585932 5.216648 9.005776 5.141363 7.443776 4.221177 4.092132 2.886976 2.789289 1.106919 6.823164 7.179321 8.942226 9.265982 9.474642 10.509770 8.417712 4.726312 4.547572 2.383923 0.000000 10.726517 2.046674 6.822540 8.383544 7.575499 9.820216 10.512583 8.411828 6.139403 9.890803 5.723031 8.023218 5.356160 4.420156 3.965580 3.328401 1.099470 8.001185 8.527094 9.898237 10.478839 10.668773 11.543026 8.904851 6.026258 4.513360 3.675350 1.803158 0.000000 9.979045 2.135806 6.410608 7.195847 6.589441 8.596726 9.481459 7.597011 5.217467 9.029344 5.147767 7.457999 4.218677 4.098113 2.884852 2.791100 1.106941 6.645636 7.425575 8.604434 9.177801 9.716048 10.480444 8.436573 4.724727 4.556340 2.379851 1.812032 1.803048 0.000000 1.2569672 0.2496013 0.2101923 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= 191 191 191 191 191 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 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= 42591 LenC2= 7386 LenP2D= 24770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.97D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.262537436635 -745.348364370132 -0.085826933497 -745.429661140917 -0.081296770785 -743.135670490779 2.293990650138 -745.243708517593 -2.108038026814 -745.491243487769 -0.247534970176 -745.510004292019 -0.018760804250 -745.512093169270 -0.002088877251 -745.512302232877 -0.000209063607 -745.512313914685 -0.000011681808 -745.512314958822 -0.000001044137 -745.512454719016 -0.000139760194 -745.512454940062 -0.000000221046 -745.512454906306 0.000000033756 -745.512454998944 -0.000000092638 -745.512455005280 -0.000000006336 -745.512455005742 -0.000000000462 -745.512455005770 -0.000000000028 -745.512455005806 -0.000000000036 -745.512455006 19 7.426146239013e+02 -3.992482012308e+03 1.376694914095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37352004e+00 -2.71848824e+00 -1.22060758e-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 8 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 1 1 1 0.044526897 0.066095925 0.003112459 -0.009592651 0.006530493 0.000313477 -0.013611084 0.010079858 0.000215862 -0.000587694 -0.012274938 -0.000881299 -0.011267979 -0.012995622 -0.000593790 0.001537461 -0.009461739 0.003310765 0.011741477 -0.007104115 -0.000026990 0.004933013 0.014751514 0.002181466 0.001230384 -0.003996929 -0.000003246 -0.032273440 -0.054817897 -0.003696567 0.001806504 0.010900549 0.000309152 0.008220133 0.001502408 0.000082160 0.018566812 -0.007062174 -0.000272805 0.015772506 0.006124979 0.000227002 -0.013570990 0.004349799 0.000158028 0.000392894 0.000223517 -0.000115530 -0.007259401 0.012656006 0.000445609 0.002054202 0.002648647 -0.001087251 0.001195109 -0.000204165 0.001239559 -0.000850811 0.001276024 -0.001311796 -0.000581994 0.000258870 -0.000345520 -0.002775202 -0.000286710 -0.000687711 -0.003008916 0.003123887 -0.000911427 -0.003180371 -0.004306849 -0.000263327 -0.001707320 -0.001655948 -0.000637380 -0.000066805 -0.000253371 0.000033619 -0.002929525 -0.004815760 -0.000116966 -0.001971682 -0.007082919 -0.005382906 -0.004793568 -0.006770190 -0.000204570 -0.001947960 -0.007433149 0.004909921 0.066095925 0.012240800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.521871513286 -745.521938579322 -0.000067066036 -745.521937132803 0.000001446519 -745.521939105537 -0.000001972734 -745.522061199326 -0.000122093789 -745.522061344085 -0.000000144759 -745.522061320960 0.000000023125 -745.522061443093 -0.000000122132 -745.522061460071 -0.000000016978 -745.522061461251 -0.000000001180 -745.522061461284 -0.000000000033 -745.522061461290 -0.000000000006 -745.522061461 12 7.418979232104e+02 -3.968472630088e+03 1.365111378593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.807945 -18.749508 -13.999098 -9.986866 -9.983421 -9.963806 -9.951496 -9.947172 -9.937242 -9.931551 -9.929574 -9.928419 -9.922526 -9.922216 -9.914886 -9.910005 -9.908504 -0.984204 -0.943880 -0.869274 -0.788388 -0.776218 -0.722060 -0.699733 -0.693068 -0.668124 -0.644568 -0.594290 -0.580837 -0.572929 -0.532367 -0.510411 -0.493669 -0.470185 -0.451951 -0.446232 -0.432729 -0.426698 -0.416198 -0.398764 -0.392419 -0.389397 -0.386115 -0.381071 -0.374435 -0.363433 -0.349158 -0.344062 -0.342122 -0.326070 -0.315518 -0.306600 -0.302302 -0.293257 -0.287792 -0.259785 -0.230902 -0.211809 -0.203526 -0.191897 -0.103405 -0.078976 -0.028308 -0.022998 0.030220 0.049369 0.071262 0.077894 0.082230 0.099371 0.109153 0.116637 0.126344 0.135803 0.142031 0.147719 0.152717 0.156761 0.157376 0.161196 0.164760 0.172843 0.177837 0.187446 0.190211 0.202494 0.209377 0.218878 0.226336 0.235005 0.239548 0.254351 0.257043 0.261236 0.273651 0.276358 0.278028 0.283177 0.289070 0.300125 0.308004 0.315969 0.329140 0.332671 0.338131 0.340050 0.346334 0.357519 0.358902 0.366699 0.377477 0.384766 0.389563 0.395226 0.409138 0.411978 0.415755 0.426232 0.432546 0.443022 0.456257 0.463274 0.472302 0.482630 0.493528 0.515278 0.521592 0.541912 0.543922 0.556252 0.564965 0.582236 0.609189 0.616610 0.630612 0.646742 0.671209 0.687680 0.709043 0.721480 0.744938 0.767779 0.776632 0.789922 0.796976 0.841610 0.851103 0.855661 0.867020 0.884609 0.919194 0.943701 0.961392 0.965348 0.978168 0.988228 1.009346 1.019627 1.033780 1.059411 1.073452 1.087300 1.106352 1.108953 1.125267 1.145812 1.160492 1.186743 1.226228 1.244576 1.265360 1.301898 1.341112 1.371684 1.392700 1.442521 1.505770 1.691086 1.779249 22.277646 22.461060 22.499504 22.534468 22.551908 22.572372 22.597710 22.623005 22.642342 22.658264 22.700487 22.719966 22.755499 22.802624 31.558051 41.544164 41.556264 29.116314 29.117066 22.045638 15.955559 15.956711 15.958261 15.953770 15.953735 15.953539 15.952258 15.953991 15.954088 15.951622 15.956517 15.958035 15.952618 15.955659 2.542815 2.611144 1.807742 1.611633 1.514632 1.552909 1.706836 1.648253 1.619208 1.633834 1.558425 1.605368 1.493441 1.483821 1.691250 1.372815 1.315324 1.450973 1.425379 1.191164 1.167133 1.398729 1.261878 1.081584 1.346222 1.373095 1.410219 1.220955 1.714006 1.432647 1.460595 1.538871 1.373584 1.445975 1.519309 1.475500 2.068369 1.375676 1.525425 1.330404 2.064942 1.696581 2.184918 1.728307 1.598160 1.574866 1.853085 1.932878 1.764344 1.228822 1.229389 1.223690 1.278342 1.176947 1.615830 1.318282 1.400207 1.499344 1.337901 1.021867 1.395772 1.359860 1.519222 1.344856 1.544761 1.532899 1.684375 1.510544 1.554771 1.655836 1.113339 1.610182 1.436108 1.868463 1.073244 1.333756 1.369741 1.537634 1.566289 1.444649 1.897327 1.614694 1.785859 1.461827 1.847594 1.529709 1.770402 1.711701 1.701765 1.556025 2.039280 2.230445 1.568676 2.016752 1.929623 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13255 0.85914 0.97684 0.86691 1.24939 1.15553 0.95773 0.36818 0.29691 0.35406 1.13233 0.85935 0.94642 0.90069 0.97304 1.15184 1.30368 0.16943 0.34107 0.47512 1.15980 0.83022 0.88981 0.77742 0.96924 1.11282 0.82847 -0.06431 0.23233 0.28408 1.17423 0.81419 0.72036 0.65577 0.88820 0.87894 0.91900 0.11544 0.15035 0.20095 1.17444 0.81366 0.75794 0.43804 0.92621 0.91885 0.71336 -0.15708 -0.08651 0.19764 1.17428 0.81426 0.72085 0.64051 0.85066 0.90146 0.90814 0.06117 0.17565 0.17704 1.17425 0.81417 0.72440 0.64925 0.91506 0.86139 0.90911 0.19238 0.07525 0.19000 1.17430 0.81377 0.74379 0.52326 0.90649 0.91948 0.79989 -0.08545 -0.16772 0.25249 1.17429 0.81377 0.74627 0.48216 0.91782 0.91037 0.79909 -0.10125 -0.22314 0.22132 1.17463 0.81373 0.78892 0.38709 0.90413 0.88846 0.66639 0.09274 0.05358 0.17673 1.17440 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0.119693 0.259286 0.053603 -0.004506 -0.505907 -0.382413 -0.464644 -0.379540 0.339861 -0.536489 0.227991 0.233247 0.220725 0.216810 0.229856 0.253381 0.289821 0.231862 0.288661 0.243307 0.223250 0.252274 0.223186 0.00000 -1.42208776e+00 -2.83205240e+00 -1.54605648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6146 -7.1984 -0.3930 8.0645 -90.0236 -99.8824 -100.0961 -3.1319 0.0708 0.3787 6.6438 -3.2150 -3.4288 -3.1319 0.0708 0.3787 -168.9272 -8.3748 -1.5173 -10.4519 -89.6488 -4.0596 9.5936 5.6340 -1.4064 0.4276 -4753.9157 -1157.8317 -141.4647 -23.9115 5.2143 -1.1115 0.9969 -13.5262 0.8420 -1083.6780 -894.2457 -221.7396 6.1195 -4.3967 2.2775 0 -745.5220615 7.223E-9 3.126E-5 4.9394661,-2.3902719,-2.5491942,-2.3285214,0.05267,0.28153 C01 [X(C14H13N1O2)] -1.4220878 -2.8320524 -0.1546056 @ 0.000004973 0.000050004 -0.000009416 -0.000015418 0.000021541 0.000001431 -0.000037328 0.000091705 -0.000008327 0.000008452 -0.000048835 -0.000007053 -0.000013262 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AuxInfo=1/0/N:17,6,4,7,15,13,14,12,16,5,9,8,11,10,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30O1ON2CC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s7s8;s3s9;s3s8;s9;s11;s13;s2s14s15;s2;s4;s4;s6;s6;s7;s7;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000254627 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,6,4,7,15,13,14,12,16,5,9,8,11,10,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30O1ON2CC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s7s8;s3s9;s3s8;s9;s11;s13;s2s14s15;s2;s4;s4;s6;s6;s7;s7;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3810.inp" -scrdir="/scratch/" chk=000254627-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254627 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 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000119 0.000031 0.007508 0.001542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.074329e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.9412616505 196 460 196 60 60 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 0 214.1552999999999 AuxInfo=1/0/N:17,6,4,7,15,13,14,12,16,5,9,8,11,10,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30O1ON2CC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s7s8;s3s9;s3s8;s9;s11;s13;s2s14s15;s2;s4;s4;s6;s6;s7;s7;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.702971 0.000000 4.189077 4.778590 0.000000 4.251855 6.673740 4.419924 0.000000 3.694765 5.695392 2.898605 1.521643 0.000000 3.674854 8.060520 5.188015 1.544916 2.548300 0.000000 2.441221 8.631537 5.035033 2.543864 2.945173 1.543006 0.000000 2.413053 6.422338 2.463931 2.548891 1.412507 2.881387 2.575081 0.000000 4.856512 4.256525 2.503065 2.586750 1.441103 3.875132 4.383829 2.443654 0.000000 1.267896 7.910518 3.783728 2.984659 2.544664 2.542017 1.528214 1.492585 3.838743 0.000000 5.013365 3.690947 1.399258 3.902744 2.489430 5.004149 5.221830 2.796105 1.454439 4.284301 0.000000 2.851774 5.978501 1.338212 3.867770 2.463599 4.304207 3.893508 1.442598 2.790603 2.521528 2.334483 0.000000 6.179202 3.752391 3.774240 3.034016 2.532192 4.505900 5.325335 3.785234 1.431337 5.072066 2.470568 4.217484 0.000000 6.391728 2.373995 2.406885 5.076380 3.791132 6.296161 6.616319 4.215193 2.490338 5.702144 1.419244 3.617080 2.833864 0.000000 7.323061 2.498922 4.242060 4.430907 3.806137 5.893286 6.680535 4.911369 2.469743 6.297489 2.843993 5.027494 1.396917 2.459757 0.000000 7.413578 1.397923 3.701507 5.290936 4.300633 6.670194 7.239582 5.083654 2.860452 6.563150 2.449720 4.783085 2.448596 1.403333 1.433614 0.000000 9.859715 1.466910 6.114776 7.324667 6.584913 8.773580 9.510180 7.502312 5.162503 8.964265 4.908511 7.239650 4.291272 3.721071 2.894996 2.459965 0.000000 5.213023 6.439189 4.921020 1.105207 2.168358 2.180011 3.497261 3.389857 2.755005 3.962021 4.165097 4.580127 2.736406 5.145299 4.068251 5.111986 6.921230 0.000000 4.695920 6.894860 4.901636 1.111155 2.154316 2.181705 2.865133 3.121838 3.021308 3.463466 4.333281 4.390426 3.271868 5.428335 4.612620 5.545841 7.462247 1.772594 0.000000 3.810505 8.137979 5.240006 2.179049 2.873260 1.107373 2.177197 3.098178 4.084596 2.820023 5.106969 4.383247 4.740914 6.368697 6.065888 6.775930 8.874650 2.467525 3.089529 0.000000 4.551889 8.818613 6.245304 2.183106 3.494757 1.105553 2.186386 3.948745 4.732713 3.498229 5.967944 5.384034 5.135070 7.205981 6.518999 7.443440 9.405342 2.540550 2.465377 1.780024 0.000000 2.947672 8.826669 5.391453 2.809442 3.295599 2.183037 1.110952 3.044299 4.655785 2.145248 5.523164 4.308699 5.508836 6.878270 6.848397 7.448009 9.662314 3.833370 2.681872 3.095316 2.515354 0.000000 2.575922 9.649002 5.874295 3.520554 3.970228 2.212709 1.103664 3.454595 5.408243 2.147743 6.184480 4.648994 6.360419 7.591767 7.717483 8.260203 10.544864 4.361499 3.870641 2.534274 2.559683 1.779065 0.000000 2.495583 6.860406 2.082645 4.729089 3.441716 4.901630 4.204158 2.182424 3.886062 2.688824 3.325996 1.095595 5.312923 4.487354 6.092017 5.744706 8.181370 5.514006 5.233953 4.934449 5.971476 4.629113 4.764356 0.000000 6.460290 4.640151 4.682090 2.689238 2.785042 4.163211 5.190720 4.180018 2.191799 5.257372 3.470070 4.906218 1.094800 3.928454 2.147461 3.434255 4.930270 2.133742 2.802972 4.473669 4.582321 5.320956 6.197708 5.988465 0.000000 6.787890 2.589968 2.604943 6.033453 4.657297 7.164016 7.343372 4.829496 3.474493 6.272119 2.169644 3.937263 3.926339 1.092497 3.455356 2.173958 4.053818 6.168863 6.399006 7.194381 8.124258 7.619367 8.273396 4.608111 5.020946 0.000000 8.298757 2.780400 5.335814 5.060473 4.686796 6.537534 7.455178 5.889263 3.454160 7.220419 3.937840 6.099254 2.157271 3.452287 1.093865 2.202994 2.581079 4.531521 5.148325 6.724008 7.029784 7.580485 8.486960 7.171609 2.459113 4.363798 0.000000 9.955113 2.135317 6.398880 7.204196 6.588696 8.712974 9.442370 7.585932 5.216648 9.005776 5.141363 7.443777 4.221178 4.092132 2.886976 2.789289 1.106919 6.823165 7.179321 8.942226 9.265982 9.474642 10.509770 8.417712 4.726312 4.547571 2.383923 0.000000 10.726516 2.046674 6.822540 8.383544 7.575499 9.820216 10.512583 8.411827 6.139403 9.890803 5.723031 8.023219 5.356160 4.420156 3.965580 3.328401 1.099469 8.001185 8.527094 9.898236 10.478839 10.668773 11.543026 8.904851 6.026258 4.513359 3.675349 1.803158 0.000000 9.979045 2.135806 6.410608 7.195847 6.589441 8.596726 9.481459 7.597011 5.217467 9.029344 5.147767 7.457999 4.218678 4.098113 2.884852 2.791099 1.106940 6.645636 7.425575 8.604434 9.177801 9.716048 10.480444 8.436574 4.724727 4.556340 2.379850 1.812032 1.803047 0.000000 C14H13NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,6,4,7,15,13,14,12,16,5,9,8,11,10,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30O1ON2CC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s7s8;s3s9;s3s8;s9;s11;s13;s2s14s15;s2;s4;s4;s6;s6;s7;s7;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2569672 0.2496013 0.2101923 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= 42591 LenC2= 7386 LenP2D= 24770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.97D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.278920268439 -745.358039065987 -0.079118797549 -745.410013745007 -0.051974679020 -743.217616481839 2.192397263168 -745.240807767261 -2.023191285422 -745.491858844373 -0.251051077112 -745.517423449309 -0.025564604936 -745.521548731864 -0.004125282555 -745.521906600469 -0.000357868605 -745.521942947146 -0.000036346676 -745.521944830325 -0.000001883179 -745.522062120654 -0.000117290329 -745.522062251515 -0.000000130861 -745.522062270715 -0.000000019200 -745.522062369291 -0.000000098576 -745.522062384667 -0.000000015375 -745.522062385902 -0.000000001236 -745.522062385946 -0.000000000044 -745.522062385976 -0.000000000029 -745.522062385973 0.000000000003 -745.522062386 20 7.418979185786e+02 -3.968472625438e+03 1.365111382823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 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= 8.77D-15 1.08D-09 XBig12= 9.68D+02 2.04D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 2.73D+02 2.37D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 1.17D+00 1.18D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 5.40D-04 2.32D-03. 66 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 8.64D-08 2.30D-05. 11 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 7.90D-12 2.76D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 2.15D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.412 16.037 162.326 1.171 -2.801 81.435 595.447 73.113 363.606 1.946 -11.535 132.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1706.900S 2018-02-14T02:35:31.000+01:00 -18.80794 -18.74951 -13.99910 -9.98687 -9.98342 -9.96381 -9.95150 -9.94717 -9.93724 -9.93155 -9.92957 -9.92842 -9.92253 -9.92222 -9.91489 -9.91001 -9.90850 -0.98420 -0.94388 -0.86927 -0.78839 -0.77622 -0.72206 -0.69973 -0.69307 -0.66812 -0.64457 -0.59429 -0.58084 -0.57293 -0.53237 -0.51041 -0.49367 -0.47018 -0.45195 -0.44623 -0.43273 -0.42670 -0.41620 -0.39876 -0.39242 -0.38940 -0.38611 -0.38107 -0.37444 -0.36343 -0.34916 -0.34406 -0.34212 -0.32607 -0.31552 -0.30660 -0.30230 -0.29326 -0.28779 -0.25978 -0.23090 -0.21181 -0.20353 -0.19190 -0.10340 -0.07898 -0.02831 -0.02300 0.03022 0.04937 0.07126 0.07789 0.08223 0.09937 0.10915 0.11664 0.12634 0.13580 0.14203 0.14772 0.15272 0.15676 0.15738 0.16120 0.16476 0.17284 0.17784 0.18745 0.19021 0.20249 0.20938 0.21888 0.22634 0.23500 0.23955 0.25435 0.25704 0.26124 0.27365 0.27636 0.27803 0.28318 0.28907 0.30012 0.30800 0.31597 0.32914 0.33267 0.33813 0.34005 0.34633 0.35752 0.35890 0.36670 0.37748 0.38476 0.38956 0.39523 0.40914 0.41198 0.41575 0.42623 0.43255 0.44302 0.45626 0.46327 0.47230 0.48263 0.49353 0.51528 0.52159 0.54191 0.54392 0.55625 0.56497 0.58224 0.60919 0.61661 0.63061 0.64674 0.67121 0.68768 0.70904 0.72148 0.74494 0.76778 0.77663 0.78992 0.79697 0.84161 0.85110 0.85566 0.86702 0.88461 0.91919 0.94370 0.96139 0.96535 0.97817 0.98823 1.00935 1.01963 1.03378 1.05941 1.07345 1.08730 1.10635 1.10895 1.12527 1.14581 1.16049 1.18674 1.22623 1.24458 1.26536 1.30190 1.34111 1.37168 1.39270 1.44252 1.50577 1.69109 1.77925 22.27765 22.46106 22.49950 22.53447 22.55191 22.57237 22.59771 22.62300 22.64234 22.65826 22.70049 22.71997 22.75550 22.80262 31.55805 41.54416 41.55626 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 O 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 H H H -0.217233 -0.252978 -0.019875 -0.517423 0.303463 -0.424030 -0.505244 0.119697 0.259281 0.053602 -0.004509 -0.505909 -0.382410 -0.464645 -0.379544 0.339866 -0.536490 0.227992 0.233249 0.220728 0.216811 0.229856 0.253381 0.289822 0.231863 0.288662 0.243307 0.223251 0.252274 0.223186 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 O O N C C C C C C C C C C C C C C -0.217233 -0.252978 -0.019875 -0.056183 0.303463 0.013509 -0.022006 0.119697 0.259281 0.053602 -0.004509 -0.216087 -0.150547 -0.175984 -0.136237 0.339866 0.162221 0.00000 1.42022775e+00 2.83334594e+00 -1.48020412e-01 2.95411664e+02 1.60367733e+01 1.62326479e+02 1.17111769e+00 -2.80090984e+00 8.14345913e+01 -8.3426 -3.5670 -2.3680 -0.0007 0.0003 0.0007 46.7115 62.7114 90.0077 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 46.6845 62.7012 89.9987 105.0204 147.2045 182.7661 206.8917 222.3059 247.9223 281.8833 283.3367 322.0554 373.1870 407.3277 431.1301 446.2633 502.5031 511.1646 528.2756 534.8462 561.2851 576.0970 609.2846 652.3779 700.6963 705.4715 752.8021 784.6545 814.8195 850.7357 857.5878 883.7218 899.2715 908.5824 931.1326 946.9979 966.1899 993.1439 1016.2292 1054.7602 1092.5816 1108.6721 1110.9988 1132.3252 1143.2274 1165.6830 1182.8231 1189.1632 1230.2896 1246.8308 1266.2549 1282.6242 1315.6332 1318.7731 1344.0885 1354.8954 1373.7743 1384.4551 1426.1649 1437.7922 1438.6302 1451.6374 1452.3040 1468.6810 1470.5753 1474.6215 1503.3644 1545.8344 1567.2272 1588.3993 1629.2146 2957.8100 2964.4487 2968.3119 2994.2853 3037.1230 3055.3276 3055.6978 3069.7423 3129.7045 3141.8245 3143.4115 3167.7239 3185.4883 4.4222 3.9826 4.0192 2.7841 4.2989 3.4438 2.6169 1.3428 4.2460 2.3095 6.5563 5.5803 5.3229 4.1631 3.2558 3.3648 4.1486 4.2075 4.1861 5.0240 3.6497 4.0666 4.5392 3.9157 3.5738 5.9343 4.0195 1.9693 2.1853 3.7983 1.9529 2.5172 1.6337 3.5553 2.9360 1.3745 1.4339 3.7448 3.1303 2.0738 1.9281 1.2584 2.9437 1.2981 1.5002 2.1420 1.6286 1.4207 2.2338 1.3620 2.2089 2.1447 1.7152 1.3915 2.3431 2.0543 2.0777 3.9461 2.2316 1.4541 1.3805 1.8751 1.4480 1.0507 1.0989 1.0905 3.3706 8.4108 6.9038 10.2277 6.9402 1.0667 1.0329 1.0669 1.0616 1.0916 1.1043 1.1018 1.0949 1.0994 1.0870 1.0916 1.0955 1.0927 0.0057 0.0092 0.0192 0.0181 0.0549 0.0678 0.0660 0.0391 0.1538 0.1081 0.3101 0.3410 0.4368 0.4070 0.3566 0.3948 0.6172 0.6477 0.6883 0.8468 0.6774 0.7952 0.9928 0.9819 1.0338 1.7401 1.3421 0.7144 0.8548 1.6197 0.8462 1.1582 0.7784 1.7292 1.4998 0.7262 0.7886 2.1762 1.9047 1.3593 1.3561 0.9114 2.1408 0.9806 1.1552 1.7149 1.3425 1.1837 1.9921 1.2475 2.0867 2.0788 1.7492 1.4259 2.4940 2.2219 2.3102 4.4563 2.6743 1.7710 1.6834 2.3280 1.7995 1.3353 1.4002 1.3971 4.4884 11.8417 9.9908 15.2036 10.8538 5.4985 5.3480 5.5386 5.6076 5.9326 6.0739 6.0615 6.0788 6.3450 6.3217 6.3548 6.4766 6.5330 0.3401 0.5975 5.8994 1.6679 0.2256 0.0947 0.4664 0.4494 11.0862 1.1441 0.8636 4.7857 1.9161 2.1588 7.9411 1.7108 2.4476 1.6601 26.5487 7.9735 4.0799 0.7840 1.6286 3.5354 5.8551 2.3954 18.8718 17.5829 22.3960 4.0851 4.3663 12.5743 27.1521 12.5535 1.2710 0.3014 13.5465 35.2997 54.9984 0.3914 6.5352 0.1658 20.2056 46.6983 11.3721 170.9919 4.2607 30.0895 127.0563 11.9452 78.2950 92.9700 8.0481 25.7593 4.7269 62.3009 31.1664 4.2047 122.9707 2.2286 12.4684 45.8208 10.3201 14.5724 44.9710 15.8244 53.5742 155.2448 74.2733 272.1727 181.3276 13.3761 82.9695 10.7428 37.4006 25.6802 42.7364 46.1684 22.5377 24.4058 5.0472 1.7166 16.0197 2.1655 8 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