Gaussian 09 GINC-KIMIK2025 CBGUSER 000050414 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:8,16,6,15,13,11,12,9,10,7,5,14,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:34OO1NNCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s7;s9;s10;s11s12;s1s2s4;s1;s15;s5;s6;s6;s3;s8;s8;s8;s9;s10;s4;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16943.inp" -scrdir="/scratch/" chk=000050414.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050414 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 16 16 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 15 16 16 16 14 15 14 4 5 20 14 26 6 7 17 8 18 19 9 10 21 22 23 11 24 12 25 13 27 13 28 29 16 30 31 32 33 34 1.3666 1.4321 1.2272 1.384 1.4566 1.0197 1.3781 1.0152 1.5426 1.5178 1.1006 1.5244 1.0976 1.0976 1.3819 1.3817 1.0951 1.0946 1.0937 1.3948 1.0859 1.395 1.0856 1.3948 1.0861 1.3949 1.0861 1.086 1.5138 1.0958 1.0956 1.0936 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 14 4 4 5 3 3 14 3 3 3 6 6 7 5 5 5 8 8 18 5 5 9 6 6 6 21 21 22 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 1 2 1 1 1 16 16 30 15 15 15 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 5 20 20 14 26 26 6 7 17 7 17 17 8 18 19 18 19 19 9 10 10 21 22 23 22 23 23 11 24 24 12 25 25 13 27 27 13 28 28 12 29 29 2 4 4 16 30 31 30 31 31 32 33 34 33 34 34 115.8401 110.2873 106.7647 109.7704 119.3874 119.512 121.0738 109.8413 110.4903 107.6415 113.7354 106.6635 108.209 112.9582 109.4014 110.4577 108.1934 108.7501 106.8736 119.0589 119.0576 121.8835 109.7163 111.2919 111.8169 107.7746 107.1239 108.9488 119.0668 121.5821 119.3505 119.0583 122.8192 118.0994 119.9919 120.011 119.997 119.9956 120.0185 119.9849 120.0039 119.9987 119.9974 124.5152 109.648 125.8368 109.0125 109.4412 109.448 109.7449 109.7538 109.4259 110.9585 110.6054 110.5996 108.8498 108.8459 106.8677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 5 5 20 20 4 4 4 20 20 20 3 3 26 26 3 3 3 7 7 7 17 17 17 3 3 6 6 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 7 7 24 24 7 7 25 25 9 9 27 27 10 10 28 28 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 15 15 15 4 4 4 4 5 5 5 5 5 5 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 4 16 30 31 14 26 14 26 6 7 17 6 7 17 1 2 1 2 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 32 33 34 32 33 34 32 33 34 -0.0017 -179.9761 -179.9993 -59.9627 59.9493 151.2403 -30.6211 -89.5511 88.5874 171.0221 -62.703 55.2595 53.6576 179.9324 -62.1051 179.9717 -0.0023 1.8631 -178.1109 -175.546 -54.9696 62.4067 60.0386 -179.385 -62.0087 -59.1664 61.41 178.7863 145.912 -34.0674 -90.0228 89.9978 28.2979 -151.6815 172.4915 53.3016 -68.7991 51.2286 -67.9613 169.938 -64.5073 176.3028 54.2021 -179.9785 -0.2463 0.0003 179.7325 179.9877 -1.7962 0.0089 178.225 -0.0065 179.9612 -179.7447 0.223 -0.012 179.6107 -178.3125 1.3102 0.0033 -179.9182 -179.9644 0.1141 0.006 179.9275 -179.6168 0.3047 179.9901 -59.1035 59.0924 60.1412 -178.9523 -60.7564 -60.1474 60.7591 178.955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7940 LenP2D= 25836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.42D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00397 0.00558 0.00588 0.00947 0.01038 0.01368 0.01418 0.01735 0.01935 0.02152 0.02155 0.02158 0.02160 0.02189 0.02219 0.02241 0.02272 0.02296 0.02584 0.03491 0.04812 0.05230 0.05465 0.05486 0.05570 0.05611 0.05682 0.05817 0.05876 0.06429 0.06851 0.08390 0.11096 0.12350 0.13212 0.13580 0.15120 0.15568 0.15978 0.15998 0.15999 0.16000 0.16000 0.16003 0.16011 0.16012 0.16039 0.16120 0.18372 0.19233 0.21850 0.21982 0.21997 0.22414 0.23000 0.23348 0.23638 0.23885 0.25005 0.25339 0.27518 0.28367 0.30049 0.30963 0.32107 0.33718 0.33961 0.34011 0.34127 0.34157 0.34240 0.34245 0.34246 0.34346 0.34422 0.34671 0.35264 0.35268 0.35274 0.35306 0.35507 0.37666 0.38761 0.42408 0.42877 0.43226 0.45069 0.45234 0.46436 0.46964 0.48332 0.48715 0.49108 0.51446 0.86682 RFO step: Lambda=-5.12495306D-08. 1 2 0.00068794 0.00000035 0.00000020 0.00000013 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 A57 A58 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 2.67006 2.81178 2.36480 2.65102 2.80750 1.94292 2.62454 1.94156 2.94203 2.88905 2.11658 2.91254 2.10023 2.09009 2.67655 2.67941 2.08781 2.09133 2.08624 2.67197 2.07497 2.66805 2.07019 2.67158 2.07131 2.67468 2.07106 2.07137 2.88382 2.08876 2.08891 2.08894 2.08556 2.08538 2.00464 2.03396 1.95979 1.98247 2.11344 2.11890 2.04442 1.85907 1.94294 1.94276 1.95829 1.87624 1.88420 1.98378 1.89321 1.88624 1.90305 1.92649 1.86727 2.09774 2.10607 2.07860 1.92943 1.94370 1.94049 1.88051 1.88398 1.88334 2.10706 2.08606 2.09006 2.09860 2.07752 2.10633 2.09302 2.09362 2.09652 2.10189 2.08735 2.09391 2.08709 2.09740 2.09864 2.17585 1.87103 2.23606 1.86162 1.89497 1.89710 1.96049 1.96150 1.88633 1.91615 1.93620 1.93485 1.89136 1.89135 1.89275 -0.01562 -3.13525 3.13810 -1.02871 1.01932 2.06767 -0.94874 -1.88590 1.38088 3.04709 -1.09624 1.00687 0.72770 2.86756 -1.31252 -3.07831 0.08624 -0.05676 3.10779 -3.00559 -0.88578 1.13287 1.14742 -3.01595 -0.99731 -0.92157 1.19824 -3.06630 2.49130 -0.69301 -1.71022 1.38865 0.35407 -2.83025 3.13918 1.04922 -1.05177 1.02486 -1.06510 3.11709 -1.02153 -3.11150 1.07070 3.08432 -0.06029 -0.01522 3.12335 -3.08783 0.09452 0.01150 -3.08933 0.00676 -3.14097 -3.13180 0.00365 0.00061 -3.13155 3.10076 -0.03140 0.00550 3.13679 -3.12994 0.00135 -0.00918 -3.14046 3.12295 -0.00834 3.13780 -1.05537 1.04867 1.06367 -3.12951 -1.02547 -1.06806 1.02195 3.12599 0.00000 0.00002 0.00003 0.00002 -0.00006 -0.00004 -0.00005 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 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 -0.00005 -0.00006 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00012 -0.00004 0.00007 0.00000 -0.00006 -0.00002 -0.00002 0.00005 0.00002 0.00004 0.00008 -0.00001 -0.00008 -0.00003 0.00004 0.00000 0.00004 0.00000 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2.07497 2.66802 2.07020 2.67157 2.07130 2.67468 2.07106 2.07136 2.88381 2.08875 2.08891 2.08893 2.08554 2.08536 2.00479 2.03424 1.96008 1.98273 2.11351 2.11884 2.04451 1.85901 1.94290 1.94276 1.95829 1.87628 1.88427 1.98390 1.89312 1.88619 1.90303 1.92653 1.86727 2.09776 2.10607 2.07859 1.92946 1.94372 1.94051 1.88048 1.88400 1.88329 2.10705 2.08604 2.09008 2.09861 2.07742 2.10643 2.09303 2.09363 2.09651 2.10189 2.08736 2.09390 2.08709 2.09740 2.09865 2.17584 1.87114 2.23597 1.86166 1.89500 1.89712 1.96049 1.96148 1.88625 1.91616 1.93621 1.93483 1.89136 1.89133 1.89278 -0.01580 -3.13544 3.13883 -1.02792 1.02005 2.06794 -0.94957 -1.88462 1.38105 3.04717 -1.09623 1.00694 0.72674 2.86653 -1.31349 -3.07876 0.08577 -0.05616 3.10837 -3.00482 -0.88503 1.13354 1.14829 -3.01511 -0.99654 -0.92080 1.19899 -3.06563 2.49070 -0.69351 -1.71093 1.38805 0.35344 -2.83077 3.13892 1.04896 -1.05198 1.02467 -1.06529 3.11695 -1.02174 -3.11170 1.07054 3.08433 -0.06034 -0.01532 3.12320 -3.08774 0.09449 0.01170 -3.08926 0.00671 -3.14100 -3.13181 0.00367 0.00047 -3.13182 3.10075 -0.03155 0.00563 3.13696 -3.12984 0.00149 -0.00921 -3.14053 3.12305 -0.00827 3.13768 -1.05549 1.04857 1.06347 -3.12971 -1.02564 -1.06814 1.02187 3.12594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.002487 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.088099e-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 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 15 16 16 16 14 15 14 4 5 20 14 26 6 7 17 8 18 19 9 10 21 22 23 11 24 12 25 13 27 13 28 29 16 30 31 32 33 34 1.4129 1.4879 1.2514 1.4029 1.4857 1.0281 1.3888 1.0274 1.5569 1.5288 1.12 1.5412 1.1114 1.106 1.4164 1.4179 1.1048 1.1067 1.104 1.4139 1.098 1.4119 1.0955 1.4137 1.0961 1.4154 1.096 1.0961 1.526 1.1053 1.1054 1.1054 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 14 4 4 5 3 3 14 3 3 3 6 6 7 5 5 5 8 8 18 5 5 9 6 6 6 21 21 22 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 1 2 1 1 1 16 16 30 15 15 15 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 5 20 20 14 26 26 6 7 17 7 17 17 8 18 19 18 19 19 9 10 10 21 22 23 22 23 23 11 24 24 12 25 25 13 27 27 13 28 28 12 29 29 2 4 4 16 30 31 30 31 31 32 33 34 33 34 34 114.8572 116.5373 112.2877 113.587 121.0909 121.4038 117.1364 106.517 111.3222 111.3121 112.2019 107.5007 107.957 113.6624 108.473 108.0734 109.0369 110.3798 106.9866 120.1915 120.6692 119.0948 110.5484 111.3658 111.1821 107.7452 107.9444 107.9076 120.7258 119.5223 119.7516 120.241 119.0331 120.6841 119.9215 119.9556 120.122 120.4291 119.5962 119.9725 119.5815 120.1724 120.2434 124.6672 107.2022 128.1169 106.6628 108.5737 108.6959 112.3275 112.3857 108.0788 109.7876 110.9363 110.8588 108.3672 108.3662 108.4465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 5 5 20 20 4 4 4 20 20 20 3 3 26 26 3 3 3 7 7 7 17 17 17 3 3 6 6 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 7 7 24 24 7 7 25 25 9 9 27 27 10 10 28 28 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 14 14 15 15 15 4 4 4 4 5 5 5 5 5 5 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 4 16 30 31 14 26 14 26 6 7 17 6 7 17 1 2 1 2 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 32 33 34 32 33 34 32 33 -0.8947 -179.6367 179.7997 -58.9407 58.4028 118.4687 -54.3586 -108.0541 79.1186 174.5854 -62.8098 57.6895 41.694 164.2989 -75.2018 -176.3741 4.941 -3.2519 178.0632 -172.2078 -50.7513 64.9084 65.7423 -172.8012 -57.1415 -52.8022 68.6543 -175.686 142.7412 -39.7067 -97.9883 79.5638 20.2865 -162.1614 179.8617 60.1156 -60.2621 58.7201 -61.026 178.5964 -58.5296 -178.2757 61.3466 176.7185 -3.4545 -0.872 178.955 -176.9196 5.4156 0.6591 -177.0057 0.3874 -179.9643 -179.4391 0.2091 0.0348 -179.4247 177.6606 -1.7989 0.3154 179.725 -179.3322 0.0774 -0.5259 -179.9351 178.9316 -0.4776 179.7829 -60.4683 60.0844 60.9435 -179.3077 -58.755 -61.1952 58.5536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:8,16,6,15,13,11,12,9,10,7,5,14,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:34OO1NNCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s7;s9;s10;s11s12;s1s2s4;s1;s15;s5;s6;s6;s3;s8;s8;s8;s9;s10;s4;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296620 0.000000 3.542423 2.783720 0.000000 2.243488 2.320654 1.383989 0.000000 4.520515 4.120363 1.456569 2.331296 0.000000 5.910944 5.106962 2.454920 3.682891 1.542638 0.000000 4.629125 4.430924 2.443952 2.846639 1.517759 2.562845 0.000000 7.072863 6.514359 3.821950 4.875801 2.556933 1.524365 3.083012 0.000000 5.408876 5.636022 3.651640 3.833556 2.500152 3.369013 1.381919 3.287828 0.000000 4.509287 3.962975 2.805930 3.118515 2.499970 3.368635 1.381724 4.084344 2.415773 0.000000 6.008469 6.335610 4.775892 4.804423 3.781973 4.597424 2.393367 4.412900 1.394840 2.789769 0.000000 5.213496 4.907179 4.165133 4.255856 3.781909 4.597155 2.393236 5.034467 2.789576 1.395005 2.415982 0.000000 5.921448 6.024702 4.981504 4.978955 4.281209 5.101700 2.763451 5.171174 2.415808 2.416052 1.394808 1.394874 0.000000 1.366642 1.227229 2.384586 1.378055 3.572812 4.817344 3.862729 6.107495 4.904834 3.680326 5.654404 4.632526 5.538333 0.000000 1.432094 2.700529 4.747222 3.565699 5.835650 7.165439 5.865276 8.390918 6.678213 5.510327 7.130863 6.051060 6.845227 2.371645 0.000000 2.398918 4.190375 5.940546 4.631639 6.873226 8.298676 6.806334 9.409049 7.393820 6.559415 7.730348 6.936656 7.515471 3.665624 1.513758 0.000000 4.612318 4.670721 2.074752 2.527110 1.100603 2.136532 2.135158 2.753390 2.596878 3.345149 3.969252 4.494699 4.741700 3.899396 6.014912 6.879111 0.000000 6.123048 5.261135 2.662388 3.906525 2.170081 1.097565 3.495666 2.138481 4.300887 4.294324 5.597907 5.592907 6.142248 5.012460 7.361396 8.509518 2.465711 0.000000 6.180649 5.015133 2.736591 4.053413 2.183560 1.097561 2.843231 2.145677 3.830732 3.206901 4.864119 4.389617 5.094695 4.970441 7.311508 8.555331 3.059926 1.763127 0.000000 3.946751 3.108538 1.019727 1.941499 2.041139 2.604249 3.333573 4.018164 4.451850 3.795484 5.669051 5.169682 5.965792 2.814191 5.102484 6.296682 2.374358 2.369307 2.973176 0.000000 7.995230 7.255000 4.600648 5.766167 3.494559 2.156251 4.112234 1.095144 4.352219 4.989289 5.403497 5.928652 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2.417628 4.261934 6.010214 4.661168 6.890138 8.314163 6.706324 9.465360 7.211145 6.519325 7.539420 6.873391 7.383910 3.725206 1.526049 0.000000 4.761975 4.738936 2.161309 2.758973 1.120045 2.174180 2.155836 2.760789 2.622319 3.441336 4.029695 4.600222 4.840404 4.012101 6.160406 7.019272 0.000000 6.149995 5.285495 2.583686 3.903675 2.180712 1.111392 3.501299 2.174415 4.431402 4.242843 5.709251 5.560856 6.187029 5.007876 7.440334 8.563277 2.544848 0.000000 6.079514 4.720619 2.693975 4.040226 2.171522 1.106026 2.762793 2.187695 3.860164 3.022938 4.855714 4.217288 5.003914 4.784216 7.167760 8.448412 3.080563 1.782335 0.000000 4.164503 3.462129 1.028149 2.029570 2.118184 2.547445 3.393649 4.003870 4.589812 3.855401 5.821889 5.256844 6.101417 3.053023 5.426928 6.550155 2.604509 2.238275 2.842826 0.000000 8.060107 7.094624 4.622455 5.902094 3.546313 2.188937 4.139578 1.104822 4.524276 4.892265 5.512959 5.817805 6.091351 6.925094 9.300496 10.426336 3.780129 2.509297 2.526029 4.620529 0.000000 7.285854 6.844450 4.156885 5.184832 2.869192 2.200687 3.566766 1.106683 3.635124 4.735407 4.819847 5.693995 5.733565 6.374945 8.636945 9.571103 2.580160 2.537508 3.114530 4.269237 1.786250 0.000000 7.238463 6.429578 4.235593 5.299229 2.866360 2.196333 2.845920 1.103991 2.906344 3.684792 3.763167 4.390930 4.426638 6.212372 8.415637 9.480958 3.112864 3.102914 2.553075 4.624793 1.786337 1.787425 0.000000 5.716498 5.827035 4.036133 4.328070 2.751556 3.607809 2.178181 3.368532 1.098029 3.438194 2.178483 3.915745 3.441391 5.196117 6.902104 7.616167 2.368322 4.425425 4.257832 4.775359 4.432379 3.175843 2.930811 0.000000 4.302527 2.635261 2.620888 3.139643 2.754674 3.338035 2.172134 4.410185 3.431811 1.095496 3.923269 2.184504 3.449449 3.062588 5.004696 6.378857 3.787886 4.086687 2.822521 3.418038 5.095357 5.148989 4.221718 4.337098 0.000000 2.317479 3.243632 2.127369 1.027430 2.819144 4.204699 3.412135 5.303092 4.124864 4.030290 5.198538 5.117088 5.627615 2.070314 3.803857 4.528225 2.701591 4.300726 4.705766 2.603722 6.245746 5.254238 5.601124 4.205226 4.009728 0.000000 6.714917 6.709885 5.836836 5.943260 4.731276 5.515559 3.450450 5.190324 2.179080 3.924476 1.096092 3.440460 2.180682 6.334794 7.514085 8.161491 4.711890 6.521484 5.785975 6.747309 6.099678 5.275323 4.324156 2.506147 5.019211 5.952705 0.000000 5.570282 4.244522 4.965367 5.148142 4.732482 5.337696 3.443445 5.913674 3.913638 2.173229 3.439029 1.095959 2.180444 4.749563 5.828819 7.032979 5.565419 6.293021 4.818608 5.866233 6.589074 6.650046 5.277063 5.011573 2.512381 5.824558 4.348054 0.000000 6.663501 6.094332 6.193221 6.271587 5.466570 6.182914 3.938943 6.229383 3.442518 3.446786 2.181247 2.183487 1.096121 6.166228 7.053993 7.905459 5.915389 7.254824 6.005745 7.173007 7.009537 6.706274 5.325039 4.348055 4.356251 6.610727 2.514720 2.515006 0.000000 2.117400 2.717466 5.038898 3.955940 5.855414 7.164214 5.394329 8.329392 6.057025 4.832422 6.229558 5.038782 5.761087 2.698041 1.105322 2.198222 6.289288 7.590275 7.067540 5.743672 9.233608 8.657235 8.213973 6.729350 4.614047 4.261186 7.003172 5.012414 6.250017 0.000000 2.119029 2.701079 5.060550 3.951899 6.222339 7.412813 6.180214 8.758438 7.067584 5.720046 7.514411 6.256128 7.148805 2.695993 1.105404 2.199004 6.649873 7.589367 7.322416 5.478153 9.583427 9.066866 8.857862 7.638851 5.233862 4.279276 8.360667 6.247600 7.770097 1.789408 0.000000 3.390237 4.899782 6.951473 5.644225 7.853145 9.250734 7.578756 10.419229 8.083457 7.247909 8.288068 7.468298 7.997642 4.581662 2.166321 1.105421 8.047091 9.526288 9.305645 7.495648 11.366893 10.576996 10.391362 8.555989 7.069194 5.592507 8.897393 7.490301 8.412291 2.545103 2.547611 0.000000 2.674810 4.683139 6.139940 4.763426 7.108661 8.504898 7.147685 9.690289 7.691740 7.105069 8.178308 7.622099 8.150009 4.009637 2.179555 1.103633 7.141796 8.619564 8.719532 6.534854 10.633588 9.718677 9.820695 7.982645 6.915161 4.504502 8.799688 7.856884 8.753698 3.113307 2.547551 1.791315 0.000000 2.670409 4.690186 6.118332 4.763023 6.785624 8.285055 6.476052 9.300036 6.770607 6.408465 7.012078 6.655954 6.961156 4.007895 2.178505 1.103535 6.802942 8.616409 8.502803 6.755413 10.315227 9.333279 9.239833 7.112730 6.455432 4.483299 7.517845 6.912523 7.434212 2.546652 3.113078 1.791223 1.790678 0.000000 0.7297986 0.3043485 0.2475912 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7950 LenP2D= 25835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.01D-03 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.672497502469 -726.653866805656 0.018630696812 -726.926307523366 -0.272440717710 -726.848106605051 0.078200918315 -727.011175828955 -0.163069223903 -727.043114117696 -0.031938288742 -727.043600938097 -0.000486820401 -727.043747410027 -0.000146471930 -727.043757678186 -0.000010268159 -727.043772224857 -0.000014546672 -727.043772133237 0.000000091620 -727.043772570360 -0.000000437123 -727.043772599362 -0.000000029002 -727.043772629863 -0.000000030500 -727.043772631486 -0.000000001623 -727.043772631533 -0.000000000047 -727.043772631547 -0.000000000014 -727.043772632 17 7.245810191437e+02 -3.908547318936e+03 1.350556077548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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. -3.94407397e-01 -5.78776681e-02 -1.20774452e+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 34 8 8 7 7 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 1 1 1 -0.005160507 0.008592000 -0.032199748 0.008832356 -0.011733822 0.040368455 -0.005039240 -0.015654028 0.011325742 0.022447200 0.012292904 -0.004398810 -0.011625512 0.000813394 0.002646850 0.000426584 0.002194993 0.002612826 0.007462482 -0.037383852 -0.005175634 -0.004648137 -0.002072558 0.001118147 -0.008122141 0.010809021 -0.012112622 0.003339509 0.011445117 0.022458594 -0.007653899 0.007517807 -0.008771991 0.002344135 0.004925956 0.009155560 -0.002700919 0.013672119 0.001891052 -0.022318831 0.001289112 -0.015622059 0.022163688 0.007468357 0.008518867 -0.005022869 0.000944155 -0.008669320 -0.005485958 0.000273767 -0.015349474 0.004865107 -0.007081112 -0.001169305 0.003368480 0.001677774 0.005646078 -0.003015591 -0.015972722 0.006457753 -0.004785486 -0.004800437 0.001065570 -0.000961786 0.000588913 -0.007576776 -0.001376634 0.006333954 -0.000048454 -0.000711624 -0.004791431 -0.005401625 0.004929810 -0.008203794 -0.000947885 0.003686858 0.004331526 -0.009466842 -0.003555251 0.003902629 -0.004490221 0.002295685 0.003060137 0.005498563 -0.001258002 0.006844923 0.000810300 -0.000930733 0.000313437 0.007945548 0.001912822 -0.005312191 0.006065856 0.005448559 0.001322464 0.003430389 0.002906766 -0.003867941 -0.004788962 -0.002056920 0.006259429 -0.000826418 0.040368455 0.009989143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.063791051065 -727.063802504435 -0.000011453370 -727.063802191394 0.000000313041 -727.063802618501 -0.000000427107 -727.063802639714 -0.000000021213 -727.063802643610 -0.000000003896 -727.063802644115 -0.000000000505 -727.063802644161 -0.000000000047 -727.063802644163 -0.000000000002 -727.063802644 9 7.234312469022e+02 -3.891811807870e+03 1.343105910583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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. (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 -18.787499 -18.735469 -14.046579 -14.025252 -10.033465 -9.947276 -9.941367 -9.906136 -9.902196 -9.900641 -9.899620 -9.899211 -9.896866 -9.890197 -9.889645 -9.885754 -0.996132 -0.918262 -0.904640 -0.781587 -0.758609 -0.707443 -0.681155 -0.670470 -0.665418 -0.608318 -0.569385 -0.550205 -0.538904 -0.526535 -0.512528 -0.498939 -0.462828 -0.451503 -0.443719 -0.424533 -0.414753 -0.392272 -0.386795 -0.380835 -0.370641 -0.363252 -0.360476 -0.354111 -0.349228 -0.343652 -0.326344 -0.317285 -0.313131 -0.309131 -0.298486 -0.296215 -0.289696 -0.285486 -0.238181 -0.225273 -0.218681 -0.216018 -0.215052 -0.193857 -0.032374 -0.030211 0.002409 0.049214 0.065358 0.082879 0.090222 0.097487 0.101830 0.103759 0.112959 0.120739 0.128448 0.133229 0.139105 0.144752 0.148051 0.158183 0.165710 0.169295 0.170231 0.172898 0.180712 0.188394 0.195411 0.196313 0.197457 0.203610 0.212832 0.218353 0.235842 0.243871 0.250196 0.257675 0.269348 0.271898 0.276293 0.280605 0.285738 0.294855 0.298724 0.305551 0.312259 0.315184 0.323889 0.335067 0.345415 0.351658 0.360886 0.364205 0.373375 0.382700 0.392947 0.403009 0.408665 0.418499 0.420996 0.437235 0.445728 0.451239 0.471656 0.478014 0.493926 0.500687 0.510228 0.521896 0.542241 0.555018 0.566207 0.603966 0.605237 0.617733 0.623632 0.638968 0.655197 0.665178 0.680565 0.710924 0.729324 0.768268 0.781781 0.805865 0.815882 0.843661 0.851811 0.870695 0.876572 0.886080 0.899929 0.925040 0.925688 0.936590 0.942827 0.955704 0.975284 1.014013 1.035255 1.048368 1.058267 1.071580 1.080464 1.084276 1.091933 1.101636 1.116827 1.128320 1.147316 1.164253 1.180578 1.206265 1.255206 1.279743 1.314966 1.345712 1.374025 1.435323 1.503452 1.536973 1.699910 1.720190 22.321736 22.373288 22.496867 22.523592 22.565682 22.575643 22.624141 22.636185 22.655650 22.677371 22.700516 22.790959 31.458542 31.508510 41.523040 41.558134 29.116410 29.117427 22.046848 22.049220 15.959447 15.960101 15.958749 15.954935 15.957784 15.955901 15.954819 15.956281 15.955801 15.954138 15.956630 15.957465 2.391035 2.496769 2.354128 1.634766 1.652078 1.534791 1.603549 1.552700 1.607595 1.580133 1.626843 1.391753 1.423874 1.631956 1.502289 1.484702 1.668836 1.089047 1.291292 1.112179 1.111984 1.237092 1.307388 2.185494 1.276578 1.255784 1.296193 1.332674 1.542467 1.238072 1.299354 1.149098 1.162998 1.143733 1.330875 1.859045 1.348614 1.364920 2.247482 1.927529 1.495333 1.913210 1.487064 1.760370 1.438128 1.372978 2.398835 2.255601 1.335992 1.514348 1.439236 1.256121 1.271937 1.203511 1.154565 1.405407 1.170045 1.408849 1.133890 1.856774 1.161913 1.464805 1.136793 1.045474 1.094086 1.320449 1.563752 1.415538 1.355370 1.233463 1.203267 1.652780 1.312683 1.676420 1.254729 1.188016 1.849123 1.188795 1.440495 1.279199 1.418769 1.295199 1.381510 1.502779 1.308436 1.511167 1.507846 1.831758 2.054827 1.390070 1.343400 1.809977 1.652111 1.873811 1.972247 1.639450 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0.17023 0.17290 0.18071 0.18839 0.19541 0.19631 0.19746 0.20361 0.21283 0.21835 0.23584 0.24387 0.25020 0.25767 0.26935 0.27190 0.27629 0.28061 0.28574 0.29486 0.29872 0.30555 0.31226 0.31518 0.32389 0.33507 0.34541 0.35166 0.36089 0.36420 0.37337 0.38270 0.39295 0.40301 0.40866 0.41850 0.42100 0.43723 0.44573 0.45124 0.47166 0.47801 0.49393 0.50069 0.51023 0.52190 0.54224 0.55502 0.56621 0.60397 0.60524 0.61773 0.62363 0.63897 0.65520 0.66518 0.68057 0.71092 0.72932 0.76827 0.78178 0.80587 0.81588 0.84366 0.85181 0.87069 0.87657 0.88608 0.89993 0.92504 0.92569 0.93659 0.94283 0.95570 0.97528 1.01401 1.03525 1.04837 1.05827 1.07158 1.08046 1.08428 1.09193 1.10164 1.11683 1.12832 1.14732 1.16425 1.18058 1.20626 1.25521 1.27974 1.31497 1.34571 1.37402 1.43532 1.50345 1.53697 1.69991 1.72019 22.32174 22.37329 22.49687 22.52359 22.56568 22.57564 22.62414 22.63619 22.65565 22.67737 22.70052 22.79096 31.45854 31.50851 41.52304 41.55813 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 -18.78750 -18.73547 -14.04658 -14.02525 -10.03347 -9.94728 -9.94137 -9.90614 -9.90220 -9.90064 -9.89962 -9.89921 -9.89687 -9.89020 -9.88964 -9.88575 -0.99613 -0.91826 -0.90464 -0.78159 -0.75861 -0.70744 -0.68116 -0.67047 -0.66542 -0.60832 -0.56939 -0.55021 -0.53890 -0.52654 -0.51253 -0.49894 -0.46283 -0.45150 -0.44372 -0.42453 -0.41475 -0.39227 -0.38679 -0.38084 -0.37064 -0.36325 -0.36048 -0.35411 -0.34923 -0.34365 -0.32634 -0.31728 -0.31313 -0.30913 -0.29849 -0.29622 -0.28970 -0.28549 -0.23818 -0.22527 -0.21868 -0.21602 -0.21505 -0.19386 -0.03237 -0.03021 0.00241 0.04921 0.06536 0.08288 0.09022 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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 34 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85934 0.94787 0.89374 1.05970 1.19686 1.16404 0.26391 0.39386 0.39909 1.13252 0.85918 0.97445 0.84976 1.22447 1.13331 1.02685 0.43273 0.41077 0.22628 1.15932 0.83101 0.82970 0.78508 0.83859 0.96295 1.23262 0.08318 0.15109 0.44151 1.15909 0.83126 0.81972 0.70581 0.98266 1.15069 0.97411 0.20521 0.37820 0.19062 1.17439 0.81400 0.73054 0.63460 0.79417 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0.26976 0.51065 0.28759 0.50979 0.24570 0.51667 0.25396 0.50857 0.19603 0.48928 0.20453 0.51653 0.26107 0.51615 0.25534 0.51621 0.25819 0.51340 0.25941 0.51354 0.26195 0.50750 0.28279 0.50909 0.26420 0.50892 0.26182 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 34 O O N N 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 H H H -0.310787 -0.270328 -0.315054 -0.397375 -0.204040 -0.406151 0.506597 -0.694994 -0.447616 -0.372274 -0.232606 -0.244071 -0.245065 0.347210 -0.216987 -0.675472 0.190427 0.182941 0.239039 0.275947 0.219528 0.201768 0.244506 0.229377 0.295404 0.306189 0.222404 0.228516 0.225596 0.227186 0.224514 0.209703 0.226708 0.229262 0.00000 -1.47510534e-01 -3.04948774e-01 -1.10018401e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3749 -0.7751 -2.7964 2.9259 -88.7438 -85.0752 -96.7083 4.3299 -0.7940 4.5946 1.4320 5.1006 -6.5326 4.3299 -0.7940 4.5946 64.4583 1.7137 0.2179 -9.3662 16.3824 -5.7360 -13.6765 7.2227 3.8645 7.2115 -3900.7380 -1442.3754 -515.7429 -41.5137 61.6356 -174.6212 -23.5625 26.0783 -19.5414 -904.4391 -798.5127 -336.4956 -28.7711 10.6343 -49.2221 0 -727.0638026 4.562E-9 2.22E-5 1.064662,3.7921441,-4.856806,3.2191749,-0.5902998,3.4160056 C01 [X(C12H18N2O2)] -0.1475105 -0.3049488 -1.100184 @ 0.000000402 -0.000028099 0.000019410 0.000004737 -0.000009816 0.000035306 -0.000061577 -0.000032968 -0.000079209 0.000057163 0.000071349 0.000051776 0.000068708 0.000008861 0.000013308 -0.000022121 -0.000029901 0.000010211 -0.000010924 -0.000010324 0.000008061 -0.000007760 -0.000006321 0.000015719 0.000001444 -0.000032339 -0.000014037 0.000011665 0.000015027 0.000013744 -0.000007556 0.000018364 0.000005702 0.000008684 -0.000008542 -0.000003608 -0.000001194 0.000011693 -0.000008315 -0.000031503 -0.000015103 -0.000093164 0.000015918 0.000029086 -0.000005253 -0.000004481 -0.000001443 0.000006185 0.000004334 -0.000005936 0.000004495 0.000001042 0.000022092 0.000003916 0.000001936 0.000004071 0.000002643 -0.000007997 0.000035555 0.000028273 0.000006279 0.000005433 -0.000007673 -0.000004064 0.000001874 0.000003918 -0.000000288 -0.000022115 -0.000003515 0.000005220 0.000003188 0.000006956 -0.000003883 -0.000002963 -0.000005548 -0.000014413 -0.000020523 0.000004711 0.000005464 -0.000000637 0.000002206 -0.000009495 0.000003288 -0.000000574 -0.000005398 -0.000006407 0.000000074 0.000001575 -0.000007120 -0.000001144 0.000000926 0.000004984 -0.000008228 -0.000004755 -0.000000309 -0.000008846 -0.000001642 0.000008525 0.000001566 0.000003555 -0.000002526 0.000000935 204.1405999999999 AuxInfo=1/0/N:8,16,6,15,13,11,12,9,10,7,5,14,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:34OO1NNCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s7;s9;s10;s11s12;s1s2s4;s1;s15;s5;s6;s6;s3;s8;s8;s8;s9;s10;s4;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000050414 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:8,16,6,15,13,11,12,9,10,7,5,14,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:34OO1NNCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s7;s9;s10;s11s12;s1s2s4;s1;s15;s5;s6;s6;s3;s8;s8;s8;s9;s10;s4;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-928.inp" -scrdir="/scratch/" chk=000050414-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 000050414 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 16 16 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000043 0.095990 0.029597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.612414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.2108659958 196 456 196 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 34 34 34 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 0 204.1405999999999 AuxInfo=1/0/N:8,16,6,15,13,11,12,9,10,7,5,14,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:34OO1NNCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s7;s9;s10;s11s12;s1s2s4;s1;s15;s5;s6;s6;s3;s8;s8;s8;s9;s10;s4;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360900 0.000000 3.592797 2.895379 0.000000 2.255215 2.374975 1.402861 0.000000 4.541720 4.000569 1.485663 2.457143 0.000000 5.921894 4.980152 2.438474 3.749837 1.556859 0.000000 4.561606 3.951362 2.489224 3.014949 1.528820 2.561227 0.000000 7.133310 6.350457 3.841162 5.021355 2.593324 1.541249 3.151862 0.000000 5.303397 5.121150 3.721132 4.024109 2.553681 3.474537 1.416369 3.487629 0.000000 4.508231 3.334777 2.932989 3.362389 2.561068 3.315985 1.417883 4.082758 2.443262 0.000000 5.926562 5.699078 4.887120 5.055144 3.858089 4.680231 2.460038 4.579546 1.413945 2.828409 0.000000 5.219198 4.159818 4.310991 4.538806 3.857604 4.560303 2.453610 5.045780 2.817764 1.411870 2.444907 0.000000 5.893460 5.295927 5.127853 5.273297 4.370547 5.128086 2.842823 5.258103 2.447876 2.453747 1.413738 1.415381 0.000000 1.412936 1.251395 2.430881 1.388849 3.526738 4.758454 3.640884 6.072919 4.669258 3.465014 5.404838 4.398228 5.293879 0.000000 1.487929 2.768918 4.857865 3.628156 5.832267 7.162052 5.643718 8.396357 6.362129 5.287221 6.741676 5.730451 6.455709 2.444953 0.000000 2.417628 4.261934 6.010214 4.661167 6.890137 8.314163 6.706323 9.465360 7.211145 6.519325 7.539419 6.873391 7.383910 3.725206 1.526049 0.000000 4.761974 4.738936 2.161308 2.758973 1.120044 2.174180 2.155836 2.760789 2.622319 3.441336 4.029696 4.600222 4.840403 4.012101 6.160406 7.019272 0.000000 6.149996 5.285495 2.583686 3.903676 2.180713 1.111391 3.501300 2.174414 4.431402 4.242843 5.709251 5.560856 6.187029 5.007877 7.440334 8.563277 2.544848 0.000000 6.079514 4.720619 2.693975 4.040226 2.171522 1.106026 2.762793 2.187695 3.860164 3.022939 4.855714 4.217288 5.003913 4.784216 7.167760 8.448411 3.080562 1.782334 0.000000 4.164503 3.462128 1.028149 2.029570 2.118184 2.547446 3.393649 4.003870 4.589812 3.855401 5.821889 5.256844 6.101416 3.053023 5.426928 6.550154 2.604508 2.238275 2.842826 0.000000 8.060106 7.094623 4.622455 5.902093 3.546313 2.188936 4.139578 1.104821 4.524275 4.892265 5.512960 5.817805 6.091351 6.925094 9.300496 10.426335 3.780129 2.509297 2.526028 4.620528 0.000000 7.285853 6.844449 4.156884 5.184832 2.869192 2.200686 3.566766 1.106683 3.635123 4.735407 4.819847 5.693995 5.733564 6.374945 8.636945 9.571102 2.580160 2.537508 3.114529 4.269237 1.786250 0.000000 7.238462 6.429578 4.235593 5.299229 2.866360 2.196333 2.845921 1.103992 2.906343 3.684791 3.763167 4.390930 4.426637 6.212372 8.415637 9.480958 3.112864 3.102914 2.553074 4.624793 1.786337 1.787425 0.000000 5.716498 5.827034 4.036133 4.328070 2.751556 3.607809 2.178180 3.368532 1.098028 3.438193 2.178483 3.915745 3.441390 5.196117 6.902104 7.616166 2.368323 4.425425 4.257831 4.775359 4.432378 3.175843 2.930811 0.000000 4.302527 2.635260 2.620888 3.139642 2.754674 3.338036 2.172135 4.410185 3.431811 1.095497 3.923269 2.184505 3.449450 3.062588 5.004696 6.378857 3.787886 4.086687 2.822521 3.418037 5.095357 5.148989 4.221718 4.337098 0.000000 2.317478 3.243632 2.127369 1.027430 2.819143 4.204699 3.412135 5.303091 4.124864 4.030289 5.198537 5.117088 5.627614 2.070314 3.803857 4.528225 2.701590 4.300726 4.705766 2.603722 6.245746 5.254238 5.601123 4.205226 4.009728 0.000000 6.714917 6.709885 5.836836 5.943260 4.731275 5.515559 3.450449 5.190324 2.179080 3.924476 1.096092 3.440460 2.180682 6.334794 7.514086 8.161491 4.711890 6.521484 5.785974 6.747309 6.099677 5.275322 4.324155 2.506146 5.019211 5.952705 0.000000 5.570282 4.244522 4.965368 5.148142 4.732481 5.337697 3.443445 5.913674 3.913637 2.173229 3.439028 1.095958 2.180444 4.749563 5.828820 7.032979 5.565419 6.293021 4.818608 5.866233 6.589074 6.650046 5.277062 5.011572 2.512382 5.824558 4.348054 0.000000 6.663502 6.094332 6.193221 6.271587 5.466570 6.182915 3.938943 6.229383 3.442518 3.446786 2.181246 2.183487 1.096121 6.166228 7.053994 7.905459 5.915389 7.254824 6.005745 7.173007 7.009537 6.706274 5.325039 4.348055 4.356251 6.610727 2.514719 2.515006 0.000000 2.117400 2.717465 5.038897 3.955939 5.855413 7.164214 5.394328 8.329391 6.057025 4.832421 6.229557 5.038782 5.761087 2.698040 1.105323 2.198222 6.289288 7.590275 7.067539 5.743671 9.233608 8.657234 8.213972 6.729350 4.614046 4.261185 7.003172 5.012413 6.250017 0.000000 2.119030 2.701079 5.060550 3.951899 6.222339 7.412813 6.180214 8.758439 7.067584 5.720046 7.514411 6.256128 7.148806 2.695993 1.105404 2.199004 6.649873 7.589367 7.322416 5.478153 9.583427 9.066866 8.857862 7.638851 5.233862 4.279276 8.360667 6.247601 7.770098 1.789408 0.000000 3.390238 4.899782 6.951473 5.644226 7.853145 9.250734 7.578756 10.419230 8.083457 7.247909 8.288068 7.468298 7.997643 4.581662 2.166321 1.105422 8.047091 9.526289 9.305645 7.495648 11.366893 10.576996 10.391362 8.555989 7.069194 5.592507 8.897394 7.490302 8.412292 2.545104 2.547611 0.000000 2.674809 4.683138 6.139939 4.763426 7.108660 8.504898 7.147684 9.690288 7.691740 7.105069 8.178308 7.622099 8.150009 4.009637 2.179555 1.103633 7.141795 8.619564 8.719531 6.534854 10.633587 9.718676 9.820694 7.982644 6.915161 4.504502 8.799688 7.856883 8.753698 3.113307 2.547550 1.791315 0.000000 2.670410 4.690187 6.118333 4.763024 6.785623 8.285056 6.476052 9.300037 6.770608 6.408466 7.012078 6.655954 6.961156 4.007895 2.178505 1.103535 6.802942 8.616410 8.502803 6.755413 10.315227 9.333279 9.239833 7.112730 6.455432 4.483299 7.517845 6.912524 7.434212 2.546652 3.113079 1.791223 1.790678 0.000000 C12H18N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:8,16,6,15,13,11,12,9,10,7,5,14,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:34OO1NNCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s7;s9;s10;s11s12;s1s2s4;s1;s15;s5;s6;s6;s3;s8;s8;s8;s9;s10;s4;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7297986 0.3043485 0.2475912 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= 8778 NPrTT= 44346 LenC2= 7950 LenP2D= 25835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.01D-03 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.713186040238 -726.650166642176 0.063019398062 -726.928669712012 -0.278503069836 -726.906144253886 0.022525458126 -727.022286281458 -0.116142027572 -727.063221514199 -0.040935232741 -727.063754001457 -0.000532487258 -727.063874673207 -0.000120671750 -727.063882416970 -0.000007743763 -727.063790514300 0.000091902670 -727.063790034112 0.000000480189 -727.063790823134 -0.000000789022 -727.063790848890 -0.000000025756 -727.063790884446 -0.000000035556 -727.063790886544 -0.000000002098 -727.063790886577 -0.000000000033 -727.063790886589 -0.000000000012 -727.063790887 17 7.234313262925e+02 -3.891812167557e+03 1.343106184383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203053. 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.28D+02 5.75D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 8.16D+01 3.55D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 2.38D-01 5.64D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 7.56D-05 7.23D-04. 57 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 8.26D-09 1.01D-05. 4 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 7.40D-13 8.01D-08. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 3.65D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.601 7.709 156.590 11.971 3.103 131.355 202.089 5.749 273.145 37.475 12.104 276.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.700S 2017-05-16T18:12:41.000+02:00 -18.78750 -18.73547 -14.04660 -14.02525 -10.03346 -9.94728 -9.94137 -9.90613 -9.90220 -9.90063 -9.89960 -9.89920 -9.89685 -9.89018 -9.88965 -9.88575 -0.99613 -0.91826 -0.90464 -0.78158 -0.75860 -0.70744 -0.68116 -0.67046 -0.66541 -0.60832 -0.56939 -0.55020 -0.53890 -0.52654 -0.51253 -0.49894 -0.46283 -0.45149 -0.44372 -0.42453 -0.41475 -0.39227 -0.38679 -0.38084 -0.37064 -0.36325 -0.36047 -0.35411 -0.34923 -0.34365 -0.32634 -0.31728 -0.31313 -0.30912 -0.29848 -0.29622 -0.28969 -0.28548 -0.23818 -0.22528 -0.21867 -0.21602 -0.21504 -0.19386 -0.03235 -0.03021 0.00243 0.04922 0.06535 0.08288 0.09022 0.09750 0.10183 0.10377 0.11295 0.12074 0.12845 0.13324 0.13912 0.14475 0.14806 0.15818 0.16572 0.16930 0.17023 0.17290 0.18071 0.18840 0.19541 0.19631 0.19746 0.20361 0.21286 0.21836 0.23596 0.24388 0.25021 0.25779 0.26935 0.27190 0.27629 0.28062 0.28575 0.29486 0.29873 0.30556 0.31226 0.31520 0.32389 0.33507 0.34547 0.35168 0.36091 0.36420 0.37337 0.38271 0.39294 0.40304 0.40864 0.41852 0.42100 0.43723 0.44576 0.45124 0.47165 0.47804 0.49393 0.50070 0.51025 0.52197 0.54224 0.55506 0.56621 0.60401 0.60524 0.61773 0.62366 0.63896 0.65522 0.66523 0.68055 0.71091 0.72932 0.76828 0.78177 0.80588 0.81584 0.84366 0.85187 0.87071 0.87662 0.88607 0.89995 0.92505 0.92570 0.93661 0.94284 0.95570 0.97529 1.01401 1.03527 1.04838 1.05828 1.07158 1.08049 1.08428 1.09193 1.10164 1.11684 1.12832 1.14731 1.16424 1.18058 1.20627 1.25524 1.27975 1.31498 1.34571 1.37406 1.43532 1.50344 1.53700 1.69992 1.72021 22.32175 22.37329 22.49687 22.52360 22.56570 22.57565 22.62414 22.63619 22.65565 22.67738 22.70053 22.79097 31.45853 31.50850 41.52304 41.55813 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 34 O O N N 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 H H H -0.310882 -0.270372 -0.315027 -0.397388 -0.204245 -0.406077 0.506721 -0.695071 -0.447649 -0.372040 -0.232617 -0.244240 -0.245037 0.347315 -0.217008 -0.675426 0.190498 0.182934 0.239030 0.275954 0.219536 0.201792 0.244515 0.229346 0.295338 0.306197 0.222401 0.228572 0.225581 0.227179 0.224521 0.209700 0.226696 0.229252 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 O O N N C C C C C C C C C C C C -0.310882 -0.270372 -0.039073 -0.091191 -0.013747 0.015887 0.506721 -0.029228 -0.218303 -0.076702 -0.010216 -0.015668 -0.019456 0.347315 0.234692 -0.009777 0.00000 -1.62826755e-01 -3.76095886e-01 -1.07566714e+00 1.51601430e+02 7.70915448e+00 1.56589803e+02 1.19712841e+01 3.10282376e+00 1.31354904e+02 -4.8768 -0.0006 -0.0004 0.0005 3.8974 10.0786 22.8424 38.8849 42.9401 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8163 38.8691 42.9285 60.3834 74.7432 84.1328 105.2174 129.0383 151.3403 178.4798 206.2622 239.8784 249.4651 261.8320 292.7863 324.5590 364.8441 385.0987 407.4938 437.8872 500.9552 537.1555 565.8800 605.7267 616.1439 667.5645 695.8572 709.0061 720.6939 738.3899 769.4361 801.1541 828.9753 857.4709 860.2856 908.2984 933.3988 959.3223 981.3101 989.9490 1002.8465 1014.8039 1025.7558 1043.1897 1047.4485 1080.7522 1097.5954 1109.2918 1128.7973 1139.4596 1141.1154 1171.0313 1187.3619 1217.0776 1232.4053 1247.2770 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