Gaussian 09 GINC-KIMIK2026 CBGUSER 000202235 EM64L-G09RevD.01 8-Nov-2017 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 226.16599999999988 0 1 AuxInfo=1/0/N:12,6,17,15,10,11,7,8,18,16,9,4,5,14,13,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.1/rA:33OO1N2CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s7s9;s8s9;s9;s1s2;s13;s14;s3s14;s15;s3s17;s4;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4892.inp" -scrdir="/scratch/" chk=000202235.chk nprocshared=4 mem=7GB #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 000202235 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 14 14 15 15 16 17 17 18 4 13 13 16 18 5 6 19 7 8 20 21 22 10 23 11 24 10 11 12 25 26 27 28 29 14 15 16 17 30 31 18 32 33 1.4817 1.374 1.2111 1.3545 1.361 1.5076 1.5193 1.1165 1.4019 1.4019 1.0984 1.0973 1.0971 1.3957 1.0899 1.3953 1.0902 1.4046 1.4045 1.4939 1.0881 1.0878 1.098 1.0982 1.1008 1.4787 1.4024 1.4132 1.3965 1.094 1.1012 1.4045 1.0877 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 16 1 1 1 5 5 6 4 4 7 4 4 4 20 20 21 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 9 9 9 27 27 28 1 1 2 13 13 15 14 14 17 3 3 14 15 15 18 3 3 17 1 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 18 5 6 19 6 19 19 7 8 8 20 21 22 21 22 22 10 23 23 11 24 24 11 12 12 9 25 25 9 26 26 27 28 29 28 29 29 2 14 14 15 16 16 17 30 30 14 31 31 18 32 32 17 33 33 117.8534 118.2801 106.8353 103.743 107.8772 113.4371 112.1684 112.1234 119.7666 120.6558 119.5772 111.5015 111.0181 111.4002 107.481 107.0517 108.1933 120.1916 120.2138 119.5941 120.3258 119.4011 120.2697 119.4009 120.2506 120.3425 120.3063 119.7033 119.9893 120.1952 119.799 120.0057 112.4366 112.3545 110.5806 106.9527 107.1174 107.0908 121.9844 110.4732 127.5364 122.3337 118.7214 118.9448 119.0207 119.8064 121.1729 122.1966 117.0061 120.7973 118.7477 120.75 120.5023 122.8102 115.7884 121.4014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 18 18 16 16 1 1 6 6 19 19 1 1 1 5 5 5 19 19 19 4 4 8 8 4 4 7 7 5 5 23 23 5 5 24 24 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 2 2 13 13 16 16 13 13 15 15 14 14 30 30 15 15 32 32 1 1 1 1 1 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 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 4 4 4 13 13 16 16 18 18 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 6 19 2 14 14 31 17 33 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 9 25 9 25 9 26 9 26 7 25 7 25 8 26 8 26 27 28 29 27 28 29 15 16 15 16 17 30 17 30 3 31 3 31 18 32 18 32 3 33 3 33 101.862 -138.0186 -18.9237 3.1511 -177.6762 0.0448 -179.9382 0.0006 179.9913 -137.1848 43.0597 109.1308 -70.6247 -19.1754 161.0691 -53.6488 -173.4659 65.882 61.8817 -57.9354 -178.5876 -169.7889 70.394 -50.2582 -179.1298 1.1463 0.6284 -179.0955 179.3938 -1.2708 -0.3622 178.9732 -0.4013 179.9824 179.3243 -0.292 -0.1324 179.7295 -179.4619 0.4 -0.0942 179.521 -179.2041 0.4111 0.3606 -179.501 179.4697 -0.3919 -152.0097 -31.2856 88.308 28.8889 149.6129 -90.7934 0.8482 -179.2791 179.9633 -0.1641 179.9505 -0.0689 0.0781 -179.9413 -179.9621 0.0203 -0.085 179.8974 -0.0355 179.986 179.9841 0.0056 -0.0048 -179.9949 179.9738 -0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8460 LenP2D= 27489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.35D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00372 0.00642 0.00847 0.01039 0.01533 0.01593 0.01698 0.01985 0.02038 0.02054 0.02068 0.02078 0.02083 0.02087 0.02092 0.02096 0.02105 0.02108 0.02116 0.02163 0.02205 0.02314 0.04630 0.05593 0.05717 0.05810 0.06008 0.07155 0.07275 0.08687 0.15413 0.15899 0.15951 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16025 0.16032 0.16052 0.16114 0.17320 0.19091 0.22003 0.22052 0.22944 0.23108 0.23529 0.23978 0.24194 0.24677 0.25003 0.25093 0.25377 0.29359 0.30453 0.32041 0.32208 0.33147 0.33549 0.33620 0.33870 0.33895 0.33923 0.33947 0.34011 0.34047 0.34344 0.34542 0.34810 0.34928 0.35047 0.35073 0.35442 0.39206 0.40792 0.41562 0.41635 0.43500 0.44418 0.45004 0.45319 0.45584 0.45980 0.47201 0.51209 0.51882 0.52954 0.85804 RFO step: Lambda=-3.70640940D-07. 1 2 3 0.00160049 0.00000118 0.00000000 0.00000304 0.00000294 0.00000294 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.87736 2.63868 2.37354 2.57652 2.58584 2.87383 2.89138 2.08802 2.67612 2.67989 2.08527 2.08690 2.08494 2.66769 2.07135 2.66480 2.07129 2.67988 2.68348 2.87020 2.07253 2.07313 2.08677 2.08656 2.09291 2.82261 2.67903 2.68441 2.66537 2.06581 2.06949 2.67417 2.06788 2.07129 2.03338 2.04481 1.90715 1.82838 1.85672 2.01581 1.90994 1.93759 2.09055 2.12413 2.06850 1.94647 1.91457 1.92764 1.88719 1.88999 1.89679 2.10719 2.08221 2.09370 2.10486 2.09327 2.08505 2.05889 2.11237 2.11172 2.11246 2.08678 2.08393 2.11442 2.08776 2.08100 1.94734 1.94602 1.93649 1.88683 1.87204 1.87166 2.15963 1.94795 2.17556 2.14356 2.07156 2.06806 2.07090 2.08824 2.12404 2.15457 2.04027 2.08835 2.07281 2.11345 2.09692 2.15522 2.01856 2.10940 1.49496 -2.61858 -0.56528 0.05357 -3.09854 -0.00004 -3.14028 0.00130 -3.14115 -1.91685 1.22453 2.31106 -0.83074 0.10975 -3.03206 -1.05849 3.13439 1.04405 1.04027 -1.05003 -3.14037 -3.05576 1.13713 -0.95322 -3.13049 0.02583 0.01130 -3.11555 3.13656 -0.00913 -0.00524 3.13226 -0.01134 3.13659 3.11542 -0.01983 -0.00095 -3.14077 -3.13846 0.00490 0.00492 3.14019 -3.11470 0.02057 0.00117 3.14099 3.12079 -0.02256 -2.64261 -0.53086 1.55418 0.52162 2.63337 -1.56477 0.02238 -3.12024 -3.12985 0.01071 -3.14096 0.00143 0.00166 -3.13914 3.14114 -0.00184 -0.00144 3.13877 -0.00051 3.14154 3.14027 -0.00086 -0.00103 3.14146 3.14011 -0.00059 0.00002 -0.00026 0.00027 0.00000 0.00001 -0.00004 0.00003 -0.00005 0.00000 -0.00007 -0.00004 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00009 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00012 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00008 0.00006 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00004 0.00018 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00008 -0.00002 -0.00005 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 -0.00031 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00029 -0.00006 0.00028 -0.00007 -0.00005 -0.00026 0.00004 0.00006 -0.00013 0.00006 0.00004 -0.00005 -0.00025 0.00001 0.00002 0.00020 0.00008 0.00001 -0.00008 0.00006 -0.00005 -0.00004 0.00008 0.00000 0.00006 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-0.00005 0.00003 -0.00007 -0.00002 0.00002 0.00006 -0.00003 -0.00007 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00005 0.00002 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00011 0.00001 -0.00005 0.00001 -0.00003 0.00003 -0.00022 0.00025 -0.00002 -0.00003 0.00004 -0.00035 0.00012 0.00020 0.00006 0.00000 -0.00003 -0.00002 0.00004 -0.00002 -0.00005 0.00013 -0.00008 0.00006 -0.00003 -0.00004 -0.00006 0.00012 -0.00006 0.00002 -0.00007 0.00005 -0.00003 -0.00010 0.00000 0.00006 0.00003 0.00006 -0.00022 0.00023 -0.00002 -0.00002 0.00012 -0.00009 0.00005 -0.00006 0.00000 0.00005 0.00004 -0.00009 0.00002 0.00008 -0.00009 -0.00003 0.00002 0.00001 0.00022 0.00024 0.00052 0.00020 0.00018 0.00002 -0.00011 -0.00005 -0.00002 0.00056 -0.00050 0.00056 -0.00051 0.00038 -0.00068 0.00114 0.00121 0.00104 0.00111 0.00117 0.00101 0.00105 0.00111 0.00095 -0.00041 -0.00093 0.00062 0.00011 0.00073 0.00053 -0.00032 -0.00053 -0.00039 -0.00033 0.00012 0.00018 -0.00021 -0.00028 0.00000 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-0.00010 0.00005 0.00013 -0.00017 0.00001 -0.00001 0.00000 -0.00076 -0.00095 -0.00065 0.00056 0.00050 0.00017 -0.00016 -0.00019 0.00000 -0.00133 -0.00212 -0.00128 -0.00207 -0.00138 -0.00217 0.00020 0.00043 0.00032 0.00032 0.00056 0.00045 0.00018 0.00041 0.00030 0.00008 0.00010 0.00084 0.00087 0.00021 0.00014 -0.00057 -0.00064 -0.00045 -0.00019 -0.00048 -0.00022 -0.00010 -0.00007 -0.00003 0.00000 -0.00023 -0.00049 0.00020 -0.00007 0.00050 0.00047 0.00008 0.00005 0.00004 0.00003 0.00005 0.00048 0.00046 0.00048 -0.00095 -0.00079 -0.00102 -0.00086 0.00020 0.00013 0.00004 -0.00003 -0.00025 0.00009 -0.00010 0.00025 -0.00006 -0.00008 0.00002 -0.00001 0.00014 -0.00006 0.00016 -0.00004 2.87737 2.63818 2.37394 2.57654 2.58590 2.87380 2.89155 2.08789 2.67621 2.67969 2.08517 2.08685 2.08493 2.66761 2.07132 2.66483 2.07136 2.67984 2.68341 2.87023 2.07253 2.07312 2.08675 2.08653 2.09288 2.82227 2.67909 2.68441 2.66531 2.06581 2.06949 2.67412 2.06788 2.07129 2.03320 2.04476 1.90740 1.82832 1.85665 2.01557 1.90978 1.93790 2.09042 2.12417 2.06859 1.94607 1.91445 1.92785 1.88728 1.89018 1.89684 2.10717 2.08217 2.09374 2.10476 2.09337 2.08505 2.05895 2.11239 2.11162 2.11237 2.08689 2.08390 2.11446 2.08769 2.08103 1.94721 1.94593 1.93647 1.88694 1.87211 1.87173 2.15929 1.94828 2.17557 2.14344 2.07171 2.06804 2.07088 2.08819 2.12411 2.15461 2.04034 2.08824 2.07285 2.11358 2.09675 2.15523 2.01855 2.10941 1.49419 -2.61953 -0.56594 0.05414 -3.09804 0.00014 -3.14045 0.00110 -3.14115 -1.91819 1.22240 2.30979 -0.83281 0.10837 -3.03423 -1.05829 3.13483 1.04438 1.04060 -1.04947 -3.13992 -3.05558 1.13754 -0.95292 -3.13042 0.02594 0.01215 -3.11468 3.13677 -0.00898 -0.00581 3.13162 -0.01179 3.13640 3.11495 -0.02005 -0.00105 -3.14084 -3.13850 0.00490 0.00469 3.13970 -3.11450 0.02050 0.00167 3.14146 3.12087 -0.02252 -2.64257 -0.53083 1.55423 0.52210 2.63383 -1.56429 0.02142 -3.12104 -3.13087 0.00986 -3.14076 0.00156 0.00170 -3.13917 3.14088 -0.00174 -0.00154 3.13902 -0.00057 3.14146 3.14028 -0.00087 -0.00089 3.14139 3.14027 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000037 0.005588 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.120304e-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 R33 R34 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 14 14 15 15 16 17 17 18 4 13 13 16 18 5 6 19 7 8 20 21 22 10 23 11 24 10 11 12 25 26 27 28 29 14 15 16 17 30 31 18 32 33 1.5226 1.3963 1.256 1.3634 1.3684 1.5208 1.5301 1.1049 1.4161 1.4181 1.1035 1.1043 1.1033 1.4117 1.0961 1.4102 1.0961 1.4181 1.42 1.5188 1.0967 1.0971 1.1043 1.1042 1.1075 1.4937 1.4177 1.4205 1.4105 1.0932 1.0951 1.4151 1.0943 1.0961 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-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|-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 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 4 16 1 1 1 5 5 6 4 4 7 4 4 4 20 20 21 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 9 9 9 27 27 28 1 1 2 13 13 15 14 14 17 3 3 14 15 15 18 3 3 17 1 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 18 5 6 19 6 19 19 7 8 8 20 21 22 21 22 22 10 23 23 11 24 24 11 12 12 9 25 25 9 26 26 27 28 29 28 29 29 2 14 14 15 16 16 17 30 30 14 31 31 18 32 32 17 33 33 116.504 117.159 109.2719 104.7587 106.3824 115.4973 109.4317 111.0156 119.7798 121.7037 118.5165 111.5243 109.697 110.4457 108.1283 108.2884 108.6782 120.7328 119.3016 119.9601 120.5995 119.9357 119.4644 117.9656 121.0297 120.9925 121.0349 119.5637 119.4005 121.1475 119.6197 119.2326 111.5741 111.4985 110.9529 108.1077 107.2597 107.238 123.7375 111.6093 124.6503 122.8171 118.6915 118.4914 118.6537 119.6476 121.6987 123.4477 116.8988 119.6534 118.7631 121.092 120.1448 123.485 115.6549 120.86 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 4 4 18 18 16 16 1 1 6 6 19 19 1 1 1 5 5 5 19 19 19 4 4 8 8 4 4 7 7 5 5 23 23 5 5 24 24 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 2 2 13 13 16 16 13 13 15 15 14 14 30 30 15 15 32 1 1 1 1 1 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 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 4 4 4 13 13 16 16 18 18 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 6 19 2 14 14 31 17 33 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 9 25 9 25 9 26 9 26 7 25 7 25 8 26 8 26 27 28 29 27 28 29 15 16 15 16 17 30 17 30 3 31 3 31 18 32 18 32 3 33 3 85.6547 -150.0338 -32.3884 3.0696 -177.5334 -0.002 -179.925 0.0743 -179.9744 -109.8276 70.1603 132.4141 -47.598 6.288 -173.7241 -60.6471 179.5875 59.8197 59.6033 -60.1621 -179.9299 -175.0821 65.1525 -54.6153 -179.364 1.4802 0.6477 -178.5081 179.7117 -0.523 -0.3002 179.4651 -0.6496 179.7135 178.5006 -1.1363 -0.0542 -179.9527 -179.8206 0.2809 0.2819 179.9194 -178.4591 1.1784 0.0669 179.9657 178.8083 -1.2929 -151.4105 -30.4162 89.0478 29.8868 150.881 -89.6549 1.2822 -178.7767 -179.3273 0.6138 -179.9637 0.0819 0.0951 -179.8593 179.9739 -0.1052 -0.0824 179.8385 -0.0294 179.9971 179.924 -0.0495 -0.0589 179.9923 179.9149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:12,6,17,15,10,11,7,8,18,16,9,4,5,14,13,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.1/rA:33OO1N2CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s7s9;s8s9;s9;s1s2;s13;s14;s3s14;s15;s3s17;s4;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262184 0.000000 4.767438 4.263073 0.000000 1.481715 2.723257 6.135145 0.000000 2.400480 3.537550 6.775412 1.507608 0.000000 2.360822 3.958438 6.990255 1.519332 2.530486 0.000000 3.599429 4.069887 7.683665 2.517339 1.401947 3.524290 0.000000 2.827897 4.393938 6.832080 2.528501 1.401862 3.205039 2.422981 0.000000 4.963252 5.853458 8.592849 4.317038 2.809505 5.109418 2.428845 2.427052 0.000000 4.725911 5.232881 8.541330 3.802711 2.425142 4.710850 1.395667 2.795832 1.404605 0.000000 4.167114 5.486822 7.779892 3.810827 2.426393 4.479010 2.798423 1.395312 1.404453 2.425339 0.000000 6.408971 7.224045 9.746157 5.810888 4.303339 6.561113 3.796673 3.796143 1.493874 2.513713 2.514738 0.000000 1.374005 1.211089 3.750382 2.446579 3.291480 3.534498 4.197644 3.831247 5.669825 5.312388 5.025631 7.060552 0.000000 2.344318 2.415698 2.423158 3.733162 4.448970 4.603978 5.466794 4.616299 6.563603 6.440193 5.732586 7.862378 1.478726 0.000000 2.711396 3.661118 2.814802 4.188254 4.794010 4.750130 6.007846 4.595169 6.747029 6.878256 5.682675 7.992375 2.524252 1.402443 0.000000 3.652972 2.909103 1.354549 4.924794 5.615680 5.882614 6.460620 5.855251 7.585850 7.395453 6.869150 8.814330 2.488383 1.413161 2.425324 0.000000 4.107652 4.824886 2.428321 5.584601 6.135148 6.091034 7.333211 5.807504 7.883844 8.122898 6.773393 9.030053 3.787508 2.411876 1.396462 2.763868 0.000000 4.925445 5.027500 1.361019 6.390001 6.977361 7.061179 8.045455 6.795348 8.710165 8.847090 7.723428 9.830411 4.229359 2.752345 2.410293 2.331109 1.404541 0.000000 2.111329 2.262209 6.224152 1.116489 2.188538 2.198316 2.657688 3.445474 4.847758 4.044110 4.600963 6.313927 2.499173 3.952297 4.714646 4.920265 6.087866 6.696868 0.000000 2.557939 4.574005 7.034880 2.176748 2.825524 1.098411 4.016057 2.991652 5.111887 5.012658 4.238355 6.500518 3.890175 4.690988 4.511001 6.063120 5.770705 6.895938 3.111520 0.000000 3.343624 4.709047 8.032076 2.169862 2.787646 1.097289 3.431637 3.558580 5.047542 4.533046 4.633155 6.432592 4.464464 5.633679 5.824092 6.882295 7.171759 8.140778 2.617732 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6.681003 7.300243 7.018019 8.278495 4.821330 5.558902 2.522576 3.753305 1.787877 0.000000 6.821132 6.959485 9.361491 6.374319 4.880778 7.318283 4.347452 4.352712 2.176364 3.083105 3.088414 1.107521 7.039849 7.799981 8.231090 8.435241 9.196123 9.688858 6.821051 7.222219 7.358217 8.343444 5.173571 5.178574 3.189227 3.195402 1.780943 1.780603 0.000000 2.429466 4.038080 3.943406 3.856797 4.549372 4.200092 5.643844 4.626394 6.674091 6.604662 5.755406 7.979293 2.784720 2.176720 1.093181 3.432561 2.191982 3.437742 4.523593 3.899968 5.292388 4.168188 5.961417 4.134083 7.517611 6.151021 8.354505 8.806084 8.013970 0.000000 4.069246 2.582799 2.099833 5.118751 5.637976 6.324290 5.747136 6.480754 7.405128 6.666112 7.301107 8.570430 2.703328 2.180948 3.433965 1.095128 3.866684 3.313910 4.896630 6.733940 7.177230 6.255205 5.405439 6.740255 7.041583 8.090314 9.397329 9.047331 8.382243 4.341876 0.000000 4.863122 5.851513 3.428420 6.354671 6.964514 6.720993 7.928464 6.945573 8.765587 8.767357 7.884803 9.910056 4.735375 3.436310 2.186528 3.865093 1.094276 2.180660 6.908889 6.373496 7.819906 6.560117 8.198526 6.436157 9.604561 8.129694 10.280153 10.796020 9.728213 2.549975 4.959847 0.000000 6.080060 6.103627 2.091060 7.581486 8.154917 8.295090 8.786541 8.406973 9.819262 9.592628 9.239849 10.887145 5.356735 3.866704 3.434420 3.304927 2.189783 1.096079 7.849254 8.203827 9.373365 8.095265 8.832721 8.167856 10.224372 9.630945 11.448404 11.664078 10.545911 4.362741 4.183238 2.526874 0.000000 0.7599691 0.1981988 0.1874594 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8427 LenP2D= 27321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.89D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 201 201 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.455956681540 -784.560922572684 -0.104965891144 -784.626696982629 -0.065774409945 -784.108518559670 0.518178422959 -784.719102463341 -0.610583903671 -784.765671649807 -0.046569186466 -784.767341204090 -0.001669554283 -784.767403694506 -0.000062490416 -784.767422572279 -0.000018877774 -784.767425350758 -0.000002778479 -784.767516134128 -0.000090783370 -784.767516368205 -0.000000234077 -784.767516390187 -0.000000021982 -784.767516572512 -0.000000182325 -784.767516597727 -0.000000025215 -784.767516598653 -0.000000000927 -784.767516598765 -0.000000000111 -784.767516598748 0.000000000017 -784.767516599 18 7.816751646485e+02 -4.253642930335e+03 1.474490091219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.83127479e-01 3.31986222e-01 1.36278119e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001969972 0.004995408 0.017202028 -0.004766449 -0.006294969 -0.068318379 0.009350112 -0.005560777 -0.006176562 0.000846860 0.003822255 -0.002255468 0.002354539 0.004962612 -0.009653732 -0.002627190 0.009850908 0.001513118 0.000921562 0.003325972 -0.005777946 0.006008255 0.002761952 0.006588356 -0.006401821 -0.002805921 0.001506786 -0.003209634 -0.000788155 -0.002106156 0.001088871 -0.000116696 0.002561896 -0.008452966 -0.008639701 0.002350206 0.008692050 0.001357428 0.046853521 0.000774989 -0.001736158 -0.009512441 -0.007808045 0.004790219 0.008447147 0.000050510 -0.000400818 -0.004023836 0.003898641 -0.001084841 0.007482921 0.005752346 -0.002937627 -0.000762032 -0.003336987 -0.001305860 0.007265764 -0.000690440 -0.003177905 0.003452560 -0.004345279 0.001393776 -0.001798847 0.003490236 0.002559946 -0.002828223 0.001218385 0.002370551 -0.003910957 0.002605148 0.000502466 0.002317273 -0.004464775 -0.001798014 -0.003025368 -0.000994511 -0.002879886 0.005026596 0.000451392 -0.000163722 0.004389219 -0.002903113 0.000947245 -0.003025182 0.000249537 -0.004831496 -0.000875453 0.000407326 -0.000149608 -0.001159298 -0.000466403 0.000707096 0.004049867 0.001293370 -0.000144275 0.004355669 -0.000956487 0.000468596 -0.000153048 0.068318379 0.009436420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.772187393327 -784.777121265027 -0.004933871700 -784.776957125117 0.000164139911 -784.777148784271 -0.000191659154 -784.777152161353 -0.000003377082 -784.777174654783 -0.000022493430 -784.777174892744 -0.000000237961 -784.777174909575 -0.000000016831 -784.777175006921 -0.000000097345 -784.777175020576 -0.000000013655 -784.777175021997 -0.000000001421 -784.777175022052 -0.000000000055 -784.777175022037 0.000000000015 -784.777175022 13 7.808763781619e+02 -4.226052111637e+03 1.461268605846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806754 -18.762829 -14.009403 -10.034253 -9.969312 -9.949890 -9.947280 -9.940118 -9.936898 -9.929359 -9.920190 -9.916109 -9.909455 -9.907121 -9.906598 -9.905013 -9.898305 -9.895337 -1.006664 -0.930940 -0.875265 -0.785044 -0.754137 -0.729730 -0.710778 -0.685367 -0.676785 -0.624742 -0.613044 -0.583086 -0.569535 -0.552680 -0.533042 -0.505533 -0.485887 -0.458289 -0.456762 -0.441632 -0.418152 -0.412183 -0.405466 -0.404681 -0.397206 -0.383851 -0.375874 -0.373781 -0.368754 -0.366630 -0.357490 -0.350923 -0.343556 -0.339675 -0.332155 -0.316091 -0.307593 -0.304270 -0.290865 -0.270693 -0.260099 -0.250955 -0.235488 -0.227908 -0.218081 -0.208062 -0.097408 -0.068522 -0.046618 -0.039907 -0.009864 0.053924 0.077658 0.088094 0.091194 0.093158 0.101396 0.107106 0.111413 0.122740 0.130455 0.136774 0.142307 0.151428 0.152123 0.158281 0.160169 0.163461 0.166168 0.171245 0.175801 0.179353 0.188965 0.197613 0.208708 0.215360 0.221334 0.226402 0.234022 0.241871 0.245384 0.257635 0.259909 0.267932 0.276326 0.279440 0.292100 0.299480 0.308634 0.313514 0.319115 0.325967 0.330978 0.333711 0.341742 0.343624 0.349271 0.358033 0.369496 0.377432 0.384344 0.387564 0.388214 0.393354 0.396190 0.401772 0.409459 0.414982 0.417721 0.422118 0.427345 0.444062 0.448694 0.454941 0.472304 0.484307 0.497283 0.506814 0.508902 0.534810 0.537369 0.555698 0.586901 0.591487 0.602525 0.616593 0.622228 0.630120 0.650659 0.658375 0.661067 0.685362 0.709052 0.750646 0.754406 0.774823 0.792168 0.802877 0.827396 0.844630 0.868182 0.886091 0.892768 0.908090 0.917676 0.935720 0.947386 0.959274 0.971835 0.999757 1.011208 1.030457 1.033901 1.050027 1.054025 1.078095 1.095431 1.106383 1.107920 1.126987 1.152002 1.177768 1.198476 1.223473 1.259712 1.277107 1.292823 1.317982 1.351203 1.368648 1.471734 1.480313 1.695542 1.793812 22.276121 22.330176 22.457592 22.518326 22.553307 22.570969 22.580612 22.582991 22.622276 22.643213 22.647931 22.664940 22.708710 22.713389 22.786330 31.505767 41.522585 41.563560 29.115378 29.116943 22.046571 15.956242 15.959021 15.955906 15.954361 15.953157 15.954662 15.955057 15.956646 15.954703 15.954476 15.954494 15.954851 15.954845 15.955823 15.956101 2.476369 2.793898 1.833277 1.497302 1.699267 1.595383 1.674745 1.511790 1.599531 1.466955 1.700270 1.573775 1.595080 1.457674 1.630007 1.438877 1.275448 1.195583 1.422747 1.538511 1.373785 1.362441 1.287067 1.985947 1.492131 1.209264 0.955853 1.200351 1.406128 1.276972 1.254877 1.329781 1.332229 1.312315 1.468091 1.212678 1.393543 1.649432 1.640751 1.387653 2.199130 1.340862 2.321528 1.199573 1.348758 1.911320 1.793392 1.590853 1.549429 1.385121 2.021426 2.206439 1.223453 1.904218 1.172682 1.438865 1.228382 1.365707 1.312199 1.307163 1.137764 1.156847 1.251703 1.395082 1.368099 1.257415 1.355202 1.613681 1.305332 0.933469 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85923 0.94977 0.91749 1.04857 1.17480 1.18186 0.27518 0.38287 0.37325 1.13253 0.85915 0.97454 0.86350 1.22468 1.09849 1.05196 0.40530 0.39998 0.24339 1.15982 0.83028 0.89529 0.74884 0.98108 0.91368 1.01232 0.09854 0.28300 0.08074 1.17448 0.81392 0.74368 0.63267 0.70255 0.87481 0.95980 0.03050 0.06652 0.17853 1.17437 0.81398 0.75404 0.38676 0.83555 0.84080 0.91910 0.02942 0.02838 -0.30661 1.17422 0.81431 0.72525 0.70239 0.93262 0.87747 0.91159 0.22555 0.16295 0.19210 1.17441 0.81400 0.75452 0.55821 0.83801 0.83146 0.93801 0.14923 0.17602 0.18287 1.17438 0.81401 0.75205 0.55199 0.83997 0.84389 0.92881 0.17544 0.16750 0.13131 1.17445 0.81405 0.75952 0.39629 0.82335 0.82360 0.91724 0.02838 0.04940 -0.22269 1.17439 0.81405 0.75117 0.55160 0.84557 0.84293 0.92375 0.18922 0.18761 0.10345 1.17439 0.81404 0.75037 0.55684 0.84224 0.84123 0.92903 0.17168 0.15567 0.15811 1.17420 0.81433 0.72367 0.72975 0.89711 0.90065 0.93357 0.19130 0.19124 0.24909 1.17460 0.81385 0.80516 0.23349 0.86274 0.76069 0.82962 0.06992 0.13637 0.08758 1.17434 0.81392 0.75494 0.46589 0.87091 0.82943 0.91470 -0.00415 0.13448 -0.17298 1.17443 0.81401 0.76075 0.54283 0.89360 0.78830 0.91386 0.08277 0.19745 0.09678 1.17443 0.81402 0.76652 0.55372 0.84017 0.77573 0.95871 0.15828 0.18713 0.18511 1.17440 0.81415 0.75710 0.50495 0.88276 0.80182 0.92915 0.01048 0.15116 0.15460 1.17447 0.81418 0.77268 0.49858 0.91547 0.79535 0.85784 0.17042 0.20190 0.11684 0.51276 0.23788 0.51065 0.26588 0.50701 0.26425 0.50907 0.25822 0.51427 0.23783 0.51649 0.25540 0.51593 0.25241 0.51627 0.25503 0.51003 0.26530 0.50986 0.26401 0.50640 0.25515 0.51077 0.21205 0.51124 0.20793 0.51298 0.25226 0.51557 0.23853 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.295448 -0.253517 -0.003588 -0.177457 0.524209 -0.718444 -0.416740 -0.379347 0.436412 -0.383739 -0.393609 -0.804910 0.225971 0.218515 -0.264779 -0.413822 -0.180574 -0.317720 0.249361 0.223468 0.228742 0.232707 0.247906 0.228114 0.231660 0.228697 0.224676 0.226135 0.238444 0.277180 0.280827 0.234767 0.245903 0.00000 -8.51625529e-01 4.97737930e-01 1.38634719e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1646 1.2651 3.5237 4.3247 -101.3382 -102.2596 -102.1197 7.6765 11.2703 -1.5862 0.5676 -0.3538 -0.2139 7.6765 11.2703 -1.5862 -20.3247 2.0392 18.2041 -21.2721 -20.8833 56.0008 -3.8387 -3.5948 -0.4707 -9.1755 -6206.3533 -1209.4067 -770.2876 130.1999 367.3140 -36.2468 -14.0885 95.8913 13.8850 -1263.9556 -1096.1528 -341.9297 -74.4961 38.1901 -1.6141 0 -784.777175 6.958E-9 7.116E-5 0.4220176,-0.263009,-0.1590086,5.7072775,8.3791614,-1.1792987 C01[X(C15H15N1O2)] -0.8516255 0.4977379 1.3863472 @ 0.000167182 -0.000096537 -0.000181234 -0.000114503 -0.000008404 -0.000249224 0.000011533 0.000011507 -0.000011229 -0.000041922 -0.000062570 -0.000030705 -0.000118351 0.000106072 0.000025059 0.000012913 0.000053378 0.000035645 0.000005079 -0.000052404 -0.000003194 0.000052424 0.000006080 -0.000073952 0.000019386 0.000052127 -0.000011755 0.000004149 0.000011738 -0.000020317 -0.000011315 -0.000028946 -0.000016094 -0.000018250 -0.000022440 0.000003932 0.000055788 0.000124769 0.000500515 -0.000080488 0.000004725 -0.000086524 0.000029107 -0.000003384 0.000020351 0.000005464 -0.000033161 0.000029113 -0.000031241 0.000018286 -0.000023554 -0.000009105 -0.000002026 0.000045320 0.000000468 -0.000058459 0.000035648 -0.000002118 -0.000006929 -0.000042633 0.000016085 -0.000022442 -0.000000231 -0.000007885 0.000011178 0.000002216 0.000026039 -0.000021565 0.000023698 0.000004435 -0.000006067 0.000026704 -0.000004474 -0.000008057 0.000009423 0.000010305 0.000003490 -0.000004343 0.000004838 0.000011336 -0.000002866 0.000015865 0.000004045 0.000006594 -0.000002823 0.000012294 0.000001664 -0.000007756 0.000000128 -0.000005890 -0.000006460 0.000007032 -0.000000561 0.000013604 -0.000004445 -0.000004410 0.000002027 -0.000000346 0.000002832 226.16599999999988 AuxInfo=1/0/N:12,6,17,15,10,11,7,8,18,16,9,4,5,14,13,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.1/rA:33OO1N2CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s7s9;s8s9;s9;s1s2;s13;s14;s3s14;s15;s3s17;s4;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000202235 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:12,6,17,15,10,11,7,8,18,16,9,4,5,14,13,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.1/rA:33OO1N2CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s7s9;s8s9;s9;s1s2;s13;s14;s3s14;s15;s3s17;s4;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18673.inp" -scrdir="/scratch/" chk=000202235-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202235 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000498 0.000070 0.170486 0.030111 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.564922e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.1299165656 210 492 210 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:12,6,17,15,10,11,7,8,18,16,9,4,5,14,13,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.1/rA:33OO1N2CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s7s9;s8s9;s9;s1s2;s13;s14;s3s14;s15;s3s17;s4;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339968 0.000000 4.842733 4.261023 0.000000 1.522631 2.792319 6.224263 0.000000 2.481864 3.360147 6.789621 1.520767 0.000000 2.417943 4.152131 7.185130 1.530053 2.580129 0.000000 3.494248 3.436599 7.204671 2.541154 1.416143 3.744081 0.000000 3.163778 4.498947 7.314594 2.567218 1.418138 3.109579 2.436008 0.000000 5.104898 5.508199 8.525031 4.387150 2.866545 5.237569 2.463369 2.465070 0.000000 4.692198 4.605879 8.066408 3.845316 2.457961 4.921658 1.411681 2.814821 1.418131 0.000000 4.447720 5.438969 8.157899 3.860474 2.456741 4.458416 2.812211 1.410153 1.420038 2.432346 0.000000 6.571693 6.853846 9.648075 5.905822 4.385223 6.719611 3.857822 3.858440 1.518843 2.557067 2.558240 0.000000 1.396332 1.256024 3.786717 2.483090 3.218802 3.658269 3.769553 4.087141 5.555080 4.932200 5.173527 6.946162 0.000000 2.391016 2.437615 2.451914 3.802822 4.472775 4.754051 5.095670 5.054746 6.568278 6.115427 6.075417 7.864957 1.493663 0.000000 2.778414 3.715685 2.850352 4.298809 4.974171 4.903069 5.869361 5.223719 7.026778 6.827757 6.276212 8.298933 2.556577 1.417681 0.000000 3.702461 2.897635 1.363435 4.984813 5.565929 6.050193 5.926163 6.234153 7.427504 6.861991 7.122958 8.624382 2.507238 1.420527 2.439066 0.000000 4.188258 4.869630 2.451870 5.709087 6.334607 6.267687 7.182951 6.491779 8.199849 8.062232 7.447577 9.379542 3.826939 2.432455 1.410452 2.771663 0.000000 5.000963 5.041660 1.368369 6.495120 7.087061 7.248322 7.723546 7.397502 8.844613 8.573960 8.275157 9.968981 4.262380 2.771189 2.431620 2.331225 1.415111 0.000000 2.118566 2.390811 6.288612 1.104934 2.156770 2.185068 2.601423 3.460745 4.856613 4.010270 4.611752 6.347187 2.546935 4.000560 4.770984 4.974208 6.151806 6.755714 0.000000 2.671204 4.773180 7.327108 2.190353 2.866672 1.103477 4.212853 2.873164 5.235818 5.212972 4.206141 6.654852 4.054135 4.921827 4.778282 6.306071 6.075375 7.201692 3.108336 0.000000 3.399335 4.828388 8.190204 2.167867 2.843026 1.104341 3.781779 3.366912 5.200314 4.857938 4.544346 6.622693 4.545284 5.756418 5.986934 7.003937 7.361473 8.316950 2.554765 1.787613 0.000000 2.647952 4.271826 7.035011 2.176631 3.520855 1.103304 4.597839 4.148168 6.282238 5.869057 5.523722 7.779395 3.744616 4.707701 4.821287 5.955680 6.120046 7.076050 2.498341 1.788582 1.793670 0.000000 3.674590 3.013850 7.088050 2.732423 2.174002 4.010884 1.096111 3.429684 3.452920 2.177107 3.908153 4.732662 3.675982 5.083655 6.055197 5.755383 7.360377 7.762329 2.328151 4.702873 4.027787 4.673689 0.000000 3.113045 4.923410 7.305106 2.785654 2.182629 2.893820 3.433692 1.096077 3.451099 3.910826 2.170359 4.727666 4.254769 5.029603 4.909737 6.327061 6.130562 7.194212 3.842290 2.288285 3.306943 3.859353 4.341185 0.000000 5.561383 5.080109 8.589064 4.713797 3.446415 5.842293 2.173351 3.911528 2.177377 1.096737 3.429289 2.761328 5.614051 6.799415 7.640431 7.382057 8.838914 9.221818 4.680412 6.229022 5.711502 6.736648 2.500270 5.007551 0.000000 5.193831 6.385038 8.745214 4.738332 3.446647 5.138715 3.909246 2.172843 2.177524 3.428144 1.097052 2.759607 5.992069 6.738520 6.747797 7.813825 7.821650 8.724858 5.584108 4.680625 5.232628 6.196597 5.005169 2.491507 4.338579 0.000000 7.086067 7.655944 10.345594 6.403794 4.905015 7.012943 4.615137 4.114636 2.181682 3.431703 2.724632 1.104271 7.620970 8.500799 8.784121 9.358023 9.849613 10.547687 6.961561 6.808188 6.865405 8.104046 5.567349 4.809323 3.758229 2.516887 0.000000 7.201628 7.244710 10.296813 6.396088 4.904603 7.234863 4.116424 4.613673 2.180652 2.724953 3.430710 1.104158 7.504137 8.524561 9.084110 9.217082 10.202455 10.725662 6.681003 7.300243 7.018020 8.278494 4.821329 5.558902 2.522576 3.753304 1.787876 0.000000 6.821133 6.959486 9.361491 6.374319 4.880778 7.318284 4.347453 4.352712 2.176365 3.083106 3.088414 1.107521 7.039849 7.799981 8.231090 8.435241 9.196124 9.688858 6.821051 7.222219 7.358217 8.343444 5.173571 5.178575 3.189227 3.195403 1.780943 1.780602 0.000000 2.429466 4.038080 3.943406 3.856797 4.549372 4.200092 5.643844 4.626394 6.674090 6.604661 5.755405 7.979293 2.784719 2.176720 1.093181 3.432561 2.191983 3.437742 4.523593 3.899968 5.292387 4.168188 5.961417 4.134083 7.517611 6.151021 8.354504 8.806083 8.013970 0.000000 4.069246 2.582798 2.099834 5.118750 5.637976 6.324289 5.747136 6.480754 7.405128 6.666111 7.301106 8.570430 2.703328 2.180948 3.433965 1.095128 3.866685 3.313910 4.896630 6.733940 7.177229 6.255205 5.405439 6.740255 7.041582 8.090314 9.397328 9.047331 8.382243 4.341876 0.000000 4.863122 5.851512 3.428420 6.354671 6.964514 6.720992 7.928464 6.945573 8.765586 8.767356 7.884802 9.910056 4.735374 3.436310 2.186528 3.865093 1.094276 2.180661 6.908889 6.373496 7.819906 6.560117 8.198526 6.436156 9.604560 8.129693 10.280152 10.796019 9.728213 2.549975 4.959847 0.000000 6.080060 6.103627 2.091060 7.581486 8.154918 8.295090 8.786541 8.406973 9.819261 9.592628 9.239849 10.887145 5.356735 3.866705 3.434421 3.304927 2.189783 1.096079 7.849254 8.203827 9.373365 8.095265 8.832722 8.167856 10.224372 9.630944 11.448403 11.664077 10.545912 4.362741 4.183238 2.526874 0.000000 C15H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:12,6,17,15,10,11,7,8,18,16,9,4,5,14,13,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.1/rA:33OO1N2CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s7s9;s8s9;s9;s1s2;s13;s14;s3s14;s15;s3s17;s4;s6;s6;s6;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7599691 0.1981987 0.1874594 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= 9591 NPrTT= 49251 LenC2= 8427 LenP2D= 27321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.89D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 201 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.477265064980 -784.571415674532 -0.094150609552 -784.588375004883 -0.016959330350 -784.245987904684 0.342387100198 -784.750208663688 -0.504220759004 -784.774659259999 -0.024450596311 -784.777031593900 -0.002372333901 -784.777117026959 -0.000085433060 -784.777132776419 -0.000015749460 -784.777189099667 -0.000056323248 -784.777188641233 0.000000458434 -784.777189438884 -0.000000797651 -784.777189452016 -0.000000013132 -784.777189515758 -0.000000063742 -784.777189519289 -0.000000003531 -784.777189519452 -0.000000000163 -784.777189519486 -0.000000000034 -784.777189519472 0.000000000014 -784.777189519 18 7.808763069829e+02 -4.226051876892e+03 1.461268463824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139786. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 3.47D+02 9.48D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.15D+02 2.38D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 5.69D-01 8.82D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 2.29D-04 1.98D-03. 72 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 6.04D-08 3.31D-05. 6 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 3.87D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.55D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 477 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.907 -2.974 139.445 9.272 -7.868 164.662 330.245 -2.893 240.179 24.391 -32.029 375.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2145.800S Wed Nov 8 00:46:16 2017 -18.80675 -18.76283 -14.00941 -10.03425 -9.96931 -9.94989 -9.94728 -9.94012 -9.93690 -9.92936 -9.92019 -9.91611 -9.90946 -9.90712 -9.90660 -9.90501 -9.89831 -9.89534 -1.00666 -0.93094 -0.87527 -0.78505 -0.75414 -0.72973 -0.71078 -0.68537 -0.67678 -0.62474 -0.61305 -0.58309 -0.56954 -0.55268 -0.53304 -0.50553 -0.48589 -0.45829 -0.45676 -0.44163 -0.41815 -0.41218 -0.40547 -0.40468 -0.39721 -0.38385 -0.37587 -0.37378 -0.36875 -0.36663 -0.35749 -0.35093 -0.34356 -0.33967 -0.33216 -0.31609 -0.30759 -0.30427 -0.29087 -0.27069 -0.26010 -0.25096 -0.23549 -0.22791 -0.21808 -0.20806 -0.09741 -0.06852 -0.04662 -0.03991 -0.00987 0.05392 0.07766 0.08809 0.09120 0.09316 0.10140 0.10711 0.11141 0.12274 0.13045 0.13677 0.14231 0.15143 0.15212 0.15829 0.16016 0.16346 0.16617 0.17125 0.17579 0.17935 0.18896 0.19761 0.20871 0.21536 0.22134 0.22639 0.23401 0.24187 0.24539 0.25763 0.25991 0.26793 0.27632 0.27944 0.29210 0.29947 0.30864 0.31351 0.31912 0.32596 0.33099 0.33371 0.34174 0.34362 0.34926 0.35804 0.36949 0.37742 0.38434 0.38756 0.38821 0.39335 0.39619 0.40177 0.40946 0.41498 0.41770 0.42212 0.42735 0.44405 0.44869 0.45494 0.47232 0.48429 0.49729 0.50682 0.50890 0.53481 0.53737 0.55570 0.58689 0.59148 0.60253 0.61659 0.62224 0.63012 0.65065 0.65836 0.66106 0.68537 0.70907 0.75065 0.75441 0.77482 0.79217 0.80286 0.82740 0.84463 0.86818 0.88609 0.89277 0.90810 0.91768 0.93572 0.94739 0.95928 0.97184 0.99975 1.01121 1.03046 1.03389 1.05002 1.05402 1.07809 1.09542 1.10638 1.10792 1.12698 1.15199 1.17777 1.19847 1.22347 1.25971 1.27711 1.29283 1.31801 1.35121 1.36865 1.47173 1.48031 1.69554 1.79381 22.27612 22.33017 22.45759 22.51833 22.55330 22.57097 22.58061 22.58299 22.62227 22.64321 22.64793 22.66494 22.70871 22.71339 22.78633 31.50577 41.52258 41.56356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.295447 -0.253525 -0.003581 -0.177418 0.524196 -0.718479 -0.416759 -0.379312 0.436375 -0.383738 -0.393585 -0.804894 0.225958 0.218539 -0.264811 -0.413812 -0.180574 -0.317722 0.249348 0.223478 0.228749 0.232707 0.247904 0.228106 0.231669 0.228692 0.224673 0.226135 0.238442 0.277192 0.280818 0.234769 0.245907 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.295447 -0.253525 -0.003581 0.071930 0.524196 -0.033545 -0.168855 -0.151206 0.436375 -0.152069 -0.164893 -0.115644 0.225958 0.218539 0.012381 -0.132995 0.054195 -0.071815 0.00000 8.70451556e-01 5.29875972e-01 -1.36248532e+00 2.12907254e+02 -2.97399390e+00 1.39444763e+02 9.27194039e+00 -7.86787383e+00 1.64661504e+02 -14.5538 -5.3227 0.0007 0.0008 0.0010 3.2445 6.7747 19.4376 25.8406 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.5210 18.9780 25.7804 25.8941 58.1740 98.6396 107.9362 155.5731 184.5387 203.9591 228.4351 253.7427 287.4068 294.6934 349.2778 374.4727 401.1249 406.8691 422.6476 436.5582 485.0866 533.6190 567.9404 610.4768 637.6592 677.7495 695.9678 718.4331 719.7234 732.9832 785.9510 804.6458 822.9840 830.0252 832.3226 848.8352 943.5255 954.4729 967.9930 973.8254 985.4178 990.3902 998.7698 1000.9639 1013.9497 1022.1468 1045.6729 1048.4938 1066.4317 1103.8679 1117.3992 1141.1110 1193.7270 1199.0648 1220.0429 1224.2528 1237.8927 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