Gaussian 09 GINC-KIMIK2027 CBGUSER 000250337 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:20,12,14,7,11,10,15,16,6,18,19,8,13,9,4,17,3,5,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;;s6s9;s5;s7;s2s8;s11s12;s9;s9;s1;s15s17;s16s17;s1;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27002.inp" -scrdir="/scratch/" chk=000250337.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 000250337 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 16 14 12 12 12 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 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 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 2 0 0 0 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 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 R35 R36 R37 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 20 17 20 5 13 4 5 7 6 8 11 10 21 12 22 13 23 10 15 16 24 14 25 14 26 27 28 18 29 19 30 18 19 31 32 33 34 35 1.3759 1.4482 1.393 1.3294 1.4393 1.4244 1.4289 1.4724 1.3787 1.4341 1.3406 1.0928 1.3727 1.0898 1.4306 1.087 1.4678 1.4111 1.4046 1.0955 1.3709 1.0912 1.4266 1.0889 1.0978 1.0898 1.3882 1.0906 1.3969 1.0907 1.4113 1.4006 1.0878 1.0845 1.0982 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 17 5 4 4 5 3 3 6 2 2 3 4 4 10 3 3 12 4 4 13 10 10 15 6 6 9 5 5 14 7 7 14 2 2 8 11 11 12 9 9 18 9 9 19 1 1 18 15 15 17 16 16 17 1 1 1 33 33 34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 13 5 7 7 6 8 8 3 11 11 10 21 21 12 22 22 13 23 23 15 16 16 9 24 24 14 25 25 14 26 26 8 27 27 12 28 28 18 29 29 19 30 30 18 19 19 17 31 31 17 32 32 33 34 35 34 35 35 117.9473 118.1398 117.8691 123.5367 118.5919 120.0479 119.0168 120.9257 122.1757 117.9272 119.897 122.9622 114.629 122.4047 120.533 118.7634 120.7024 119.3824 121.3584 119.2558 121.5138 119.3088 119.1758 124.3096 120.6697 115.0207 119.7749 118.1082 122.1169 120.619 120.7952 118.5857 123.4142 116.9816 119.6041 120.5809 120.7682 118.6508 120.8388 119.6751 119.4841 121.1012 119.8306 119.067 112.6433 125.6852 121.6714 118.7386 121.8149 119.4465 118.4708 119.9352 121.594 101.7199 110.338 110.3642 110.968 110.966 112.0324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 20 20 17 17 17 13 13 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 3 3 4 4 21 21 3 3 22 22 4 4 23 23 15 15 16 16 10 10 16 16 10 10 15 15 5 5 25 25 7 7 26 26 9 9 29 29 9 9 30 30 1 1 19 19 1 1 18 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 5 5 13 13 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 18 19 33 34 35 3 11 8 27 6 8 6 8 2 11 2 11 12 22 12 22 10 21 10 21 13 23 13 23 14 25 14 25 9 24 9 24 14 26 14 26 2 27 2 27 6 24 6 24 18 29 18 29 19 30 19 30 12 28 12 28 11 28 11 28 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 32 179.7439 -0.1468 -179.8516 62.3307 -62.025 0.1162 -179.7716 -0.2294 179.8935 178.3688 -0.5141 -2.1939 178.9232 0.2519 -179.8625 -179.2139 0.6717 179.9998 -0.3994 -0.5667 179.034 123.4024 -57.3184 -57.7364 121.5428 0.4188 179.7416 -178.454 0.8688 179.5573 -0.3729 -0.3331 179.7367 179.7541 -0.1692 0.5301 -179.3932 0.1179 179.991 -179.4751 0.3981 -0.0418 179.8323 -179.379 0.495 30.5942 -149.4786 -149.8686 30.0586 179.8992 0.4132 0.3613 -179.1247 179.7769 0.1764 -0.675 179.7246 -0.126 179.9886 179.8013 -0.084 0.2376 -179.8747 -179.6384 0.2494 0.1293 -179.8436 179.6163 -0.3567 0.4809 -179.5807 -179.9157 0.0228 179.7757 -0.2507 -0.3286 179.645 179.9081 -0.0293 0.0265 -179.9108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9364 LenP2D= 30260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.16D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.01051 0.01124 0.01588 0.01672 0.01712 0.01735 0.01756 0.01877 0.01902 0.01941 0.01975 0.01994 0.02010 0.02014 0.02050 0.02058 0.02069 0.02074 0.02082 0.02094 0.02096 0.02099 0.02109 0.02149 0.02167 0.02173 0.02275 0.02388 0.02882 0.09960 0.10610 0.14558 0.15845 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16042 0.16052 0.16221 0.16724 0.21929 0.21984 0.22092 0.22400 0.22485 0.22721 0.22962 0.24023 0.24276 0.24511 0.24909 0.25081 0.25291 0.27922 0.29537 0.33705 0.33921 0.33929 0.34251 0.34395 0.34519 0.34670 0.34677 0.34735 0.34817 0.34852 0.34942 0.35046 0.35132 0.35345 0.35600 0.36372 0.36808 0.38821 0.39210 0.39479 0.40474 0.40997 0.41418 0.41508 0.41708 0.44377 0.44823 0.44906 0.46091 0.47634 0.48574 0.49035 0.49985 0.51635 0.56181 0.58722 RFO step: Lambda=-9.31298824D-07. 1 2 3 0.00309812 0.00000347 0.00000000 0.00000164 0.00000083 0.00000083 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 R35 R36 R37 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 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.64420 2.77107 2.62894 2.54997 2.75028 2.74601 2.70965 2.77759 2.66694 2.70693 2.59487 2.07183 2.64140 2.06859 2.68835 2.06775 2.77183 2.70281 2.68883 2.07854 2.63714 2.06792 2.70256 2.07049 2.07296 2.07015 2.64631 2.06962 2.66438 2.07340 2.68660 2.67787 2.06768 2.06688 2.07787 2.09194 2.09194 2.05514 2.03718 2.06266 2.16135 2.05913 2.11672 2.03744 2.12876 2.15181 2.04241 2.08895 2.18821 2.03129 2.06368 2.11469 2.09437 2.07401 2.10834 2.10474 2.06954 2.15821 2.07685 2.04812 2.21798 2.06353 2.00144 2.10738 2.04401 2.13179 2.10364 2.09107 2.08846 2.16876 2.02359 2.09070 2.09237 2.09959 2.09121 2.11749 2.09471 2.07096 2.13165 2.07551 2.07601 2.01110 2.17958 2.09251 2.09670 2.12059 2.06589 2.07988 2.08738 2.11592 1.83439 1.94160 1.94101 1.91503 1.91531 1.91499 3.13877 -0.00483 -3.13870 1.07307 -1.06727 -0.00580 3.14065 -0.01112 -3.13556 3.10838 -0.00894 -0.04444 3.12142 0.01581 -3.13076 -3.11522 0.02140 3.13435 -0.02356 -0.01845 3.10683 2.83151 -0.30671 -0.33563 2.80933 -0.00645 3.09853 -3.12359 -0.01861 3.12710 -0.00984 -0.00983 3.13643 3.10988 -0.05688 -0.03514 3.08129 0.00365 3.14010 -3.12182 0.01463 0.01773 3.14154 -3.08798 0.03584 -0.07209 3.09391 3.07174 -0.04545 3.13849 -0.01167 -0.00530 3.12773 -3.13877 -0.00074 0.00492 -3.14024 -0.00538 -3.14085 3.13132 -0.00416 0.00866 -3.13902 -3.12780 0.00770 0.00144 3.13940 -3.13170 0.00626 -0.00064 3.14007 -3.13866 0.00204 -3.14046 0.00465 0.00304 -3.13503 3.14027 -0.00042 -0.00343 3.13907 0.00001 -0.00006 0.00012 -0.00009 0.00010 -0.00002 0.00001 0.00007 -0.00005 -0.00009 0.00006 -0.00006 0.00009 -0.00005 0.00003 0.00003 0.00003 0.00006 -0.00008 0.00000 0.00007 0.00002 -0.00010 0.00002 -0.00001 0.00000 -0.00011 -0.00001 -0.00006 0.00001 -0.00007 0.00007 0.00005 0.00005 -0.00002 0.00007 0.00007 -0.00020 -0.00001 -0.00005 0.00007 -0.00002 0.00022 0.00004 -0.00026 0.00001 -0.00004 0.00004 -0.00025 0.00017 0.00008 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00004 0.00002 0.00010 -0.00010 0.00000 0.00001 -0.00006 0.00005 0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00006 -0.00002 0.00004 -0.00003 0.00000 0.00003 -0.00004 -0.00004 0.00006 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00008 0.00001 0.00000 0.00004 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00013 0.00001 0.00000 0.00008 0.00006 0.00008 0.00000 -0.00022 -0.00002 -0.00004 -0.00003 0.00004 0.00005 -0.00002 -0.00006 0.00005 -0.00009 -0.00001 0.00000 0.00007 0.00004 0.00000 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-0.00143 0.00092 -0.00136 -0.00199 -0.00105 -0.00168 -0.00018 0.00048 -0.00048 0.00018 0.00043 0.00023 0.00072 0.00051 -0.00019 0.00012 0.00013 0.00044 -0.00032 -0.00062 0.00001 -0.00030 -0.00004 0.00039 -0.00070 -0.00026 -0.00043 0.00027 -0.00022 0.00047 0.00048 0.00006 0.00035 -0.00007 -0.00026 -0.00097 -0.00012 -0.00083 2.64417 2.77101 2.62922 2.54974 2.75048 2.74589 2.70969 2.77787 2.66681 2.70675 2.59499 2.07164 2.64152 2.06849 2.68848 2.06780 2.77205 2.70294 2.68863 2.07849 2.63723 2.06797 2.70241 2.07055 2.07295 2.07016 2.64611 2.06957 2.66431 2.07341 2.68651 2.67800 2.06781 2.06702 2.07783 2.09210 2.09211 2.05453 2.03716 2.06251 2.16153 2.05908 2.11736 2.03758 2.12801 2.15187 2.04220 2.08910 2.18735 2.03194 2.06389 2.11460 2.09437 2.07411 2.10826 2.10472 2.06964 2.15831 2.07669 2.04818 2.21839 2.06319 2.00137 2.10735 2.04363 2.13220 2.10374 2.09124 2.08819 2.16884 2.02390 2.09035 2.09230 2.09991 2.09096 2.11749 2.09488 2.07079 2.13151 2.07582 2.07586 2.01127 2.17958 2.09233 2.09678 2.12057 2.06584 2.08007 2.08726 2.11585 1.83409 1.94163 1.94095 1.91523 1.91555 1.91488 3.13866 -0.00482 -3.13812 1.07358 -1.06660 -0.00553 3.14120 -0.01005 -3.13675 3.10978 -0.00877 -0.04414 3.12050 0.01493 -3.13192 -3.11507 0.02126 3.13508 -0.02269 -0.01882 3.10660 2.83110 -0.30742 -0.33474 2.80993 -0.00539 3.09921 -3.12379 -0.01919 3.12724 -0.00999 -0.00941 3.13653 3.10979 -0.05632 -0.03493 3.08215 0.00425 3.14037 -3.12136 0.01476 0.01592 -3.14109 -3.08941 0.03676 -0.07344 3.09192 3.07069 -0.04714 3.13831 -0.01119 -0.00578 3.12791 -3.13833 -0.00051 0.00564 -3.13973 -0.00557 -3.14074 3.13144 -0.00372 0.00834 -3.13965 -3.12779 0.00741 0.00139 3.13979 -3.13240 0.00600 -0.00106 3.14034 -3.13888 0.00251 -3.13998 0.00471 0.00339 -3.13510 3.14001 -0.00139 -0.00355 3.13824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000052 0.009638 0.003097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097453e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 20 17 20 5 13 4 5 7 6 8 11 10 21 12 22 13 23 10 15 16 24 14 25 14 26 27 28 18 29 19 30 18 19 31 32 33 34 35 1.3992 1.4664 1.3912 1.3494 1.4554 1.4531 1.4339 1.4698 1.4113 1.4324 1.3731 1.0964 1.3978 1.0947 1.4226 1.0942 1.4668 1.4303 1.4229 1.0999 1.3955 1.0943 1.4301 1.0957 1.097 1.0955 1.4004 1.0952 1.4099 1.0972 1.4217 1.4171 1.0942 1.0937 1.0996 1.107 1.107 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A59 17 5 4 4 5 3 3 6 2 2 3 4 4 10 3 3 12 4 4 13 10 10 15 6 6 9 5 5 14 7 7 14 2 2 8 11 11 12 9 9 18 9 9 19 1 1 18 15 15 17 16 16 17 1 1 1 33 33 34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 13 5 7 7 6 8 8 3 11 11 10 21 21 12 22 22 13 23 23 15 16 16 9 24 24 14 25 25 14 26 26 8 27 27 12 28 28 18 29 29 19 30 30 18 19 19 17 31 31 17 32 32 33 34 35 34 35 35 117.7507 116.722 118.1815 123.836 117.9795 121.2791 116.7365 121.9692 123.2898 117.0214 119.6882 125.3754 116.3844 118.2399 121.1628 119.9986 118.8322 120.7989 120.593 118.5758 123.6564 118.9946 117.3489 127.0806 118.2315 114.6738 120.7441 117.1129 122.1425 120.5298 119.8093 119.6602 124.2611 115.9434 119.7884 119.884 120.2974 119.8177 121.323 120.0181 118.6571 122.1348 118.918 118.9469 115.2273 124.8808 119.8918 120.1321 121.5008 118.3668 119.1685 119.5981 121.2335 105.1029 111.2454 111.2116 109.7233 109.7392 109.721 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 20 20 17 17 17 13 13 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 3 3 4 4 21 21 3 3 22 22 4 4 23 23 15 15 16 16 10 10 16 16 10 10 15 15 5 5 25 25 7 7 26 26 9 9 29 29 9 9 30 30 1 1 19 19 1 1 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 5 5 13 13 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 18 19 33 34 35 3 11 8 27 6 8 6 8 2 11 2 11 12 22 12 22 10 21 10 21 13 23 13 23 14 25 14 25 9 24 9 24 14 26 14 26 2 27 2 27 6 24 6 24 18 29 18 29 19 30 19 30 12 28 12 28 11 28 11 28 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 179.8385 -0.2769 -179.8345 61.4824 -61.1501 -0.3323 179.9457 -0.6373 -179.6545 178.0972 -0.5122 -2.5462 178.8445 0.9061 -179.379 -178.4888 1.2261 179.5848 -1.3497 -1.0573 178.0082 162.2336 -17.5734 -19.2304 160.9626 -0.3697 177.5325 -178.9688 -1.0666 179.1694 -0.5636 -0.5631 179.704 178.1831 -3.2588 -2.0132 176.5449 0.2089 179.9143 -178.8673 0.8381 1.0156 -180.0027 -176.9281 2.0535 -4.1302 177.2678 175.9976 -2.6043 179.8221 -0.6686 -0.3038 179.2055 -179.8381 -0.0424 0.2817 -179.9226 -0.3081 -179.9576 179.4112 -0.2383 0.496 -179.8528 -179.2099 0.4413 0.0825 179.8744 -179.4333 0.3586 -0.0364 179.9126 -179.832 0.117 -179.9351 0.2665 0.1741 -179.6243 179.9242 -0.024 -0.1963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:20,12,14,7,11,10,15,16,6,18,19,8,13,9,4,17,3,5,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;;s6s9;s5;s7;s2s8;s11s12;s9;s9;s1;s15s17;s16s17;s1;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.741005 0.000000 8.813975 2.466356 0.000000 7.919735 2.840581 1.439272 0.000000 10.193884 1.393039 1.424435 2.453002 0.000000 6.468031 4.312702 2.522234 1.472388 3.807583 0.000000 8.580092 3.747810 1.428946 2.527027 2.453384 2.967531 0.000000 8.616170 2.430746 2.428434 1.378679 2.774420 2.480962 3.760187 0.000000 4.160017 6.619884 4.875293 3.848015 6.177088 2.483978 4.997945 4.520317 0.000000 5.627678 5.176083 3.591826 2.472485 4.807668 1.340629 3.989770 3.116696 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5.596249 6.003736 2.491219 4.577654 4.569684 7.168989 0.000000 12.414030 4.572525 3.961649 5.415966 3.453117 6.339898 3.442420 6.144564 8.767092 7.669110 2.165643 2.191662 5.757403 1.095477 8.806045 10.061144 11.207167 10.071377 11.203583 13.635863 6.099301 4.334039 7.232391 8.093557 2.530443 2.517052 6.647223 0.000000 4.534000 7.076313 4.897548 4.222011 6.329931 2.818234 4.608851 5.289066 2.193719 2.804389 7.252927 5.806072 6.605500 7.039460 1.095197 3.437999 3.429932 2.152089 3.925946 5.848404 2.155167 3.686695 5.314477 3.878061 8.297473 5.972836 7.463577 7.971292 0.000000 4.653210 7.463879 6.402443 5.038780 7.461073 4.055376 6.987493 5.061158 2.176742 2.683870 8.795974 8.371828 6.377494 9.195189 3.433819 1.097194 3.428465 3.909949 2.165453 4.959094 4.684305 6.512854 4.313911 2.348748 9.601202 8.947214 6.705352 10.271548 4.350824 0.000000 2.555950 9.527629 7.382860 6.638890 8.819220 5.184140 7.020950 7.579866 3.466625 4.731408 9.729798 8.131567 8.955735 9.435802 2.181619 3.906634 2.167154 1.094171 3.436941 4.019733 4.642294 6.021831 7.404003 5.620813 10.783659 8.128961 9.731517 10.314310 2.497468 5.003777 0.000000 2.792505 9.809232 8.449491 7.179456 9.654646 5.944121 8.762456 7.414557 3.460593 4.659392 10.919815 10.118196 8.779437 11.129363 3.924570 2.169680 2.193563 3.456883 1.093748 2.597741 6.230046 8.063996 6.714211 4.695318 11.806581 10.504926 9.152777 12.172095 5.019629 2.481201 4.348728 0.000000 2.049284 12.875906 11.103805 10.037564 12.465564 8.616607 11.036294 10.577673 6.142480 7.592200 13.576351 12.264814 11.994452 13.491251 5.714073 5.368337 3.327264 4.431023 3.966708 1.099564 8.488049 10.113905 10.022257 7.980386 14.569814 12.369553 12.508197 14.442536 6.583054 6.054683 4.480340 3.691870 0.000000 2.133593 11.822455 10.292328 9.088561 11.573939 7.746126 10.440902 9.435555 5.223244 6.590749 12.787362 11.754189 10.829362 12.872821 5.132441 4.234031 2.779141 4.100452 2.883820 1.107009 7.805298 9.626887 8.758202 6.815531 13.722527 12.011488 11.235032 13.883004 6.124010 4.756594 4.518830 2.392214 1.804462 0.000000 2.133175 11.830898 10.194856 9.072401 11.503227 7.719766 10.244539 9.517967 5.217249 6.583378 12.660482 11.513267 10.907637 12.670323 5.127586 4.230469 2.776285 4.096786 2.882393 1.107008 7.754909 9.390095 8.929980 6.820631 13.617651 11.708926 11.374644 13.651006 6.121885 4.752983 4.517410 2.394560 1.804638 1.810519 0.000000 1.0202691 0.1161064 0.1049453 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9258 LenP2D= 29794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -823.506639376824 -823.604217409963 -0.097578033139 -823.730937805771 -0.126720395808 -823.581877461451 0.149060344320 -823.741219134625 -0.159341673174 -823.756751113687 -0.015531979062 -823.756831860129 -0.000080746442 -823.756846572172 -0.000014712042 -823.756892053257 -0.000045481086 -823.756891008409 0.000001044848 -823.756892371066 -0.000001362658 -823.756892394460 -0.000000023393 -823.756892423651 -0.000000029191 -823.756892425083 -0.000000001432 -823.756892425110 -0.000000000028 -823.756892425108 0.000000000003 -823.756892425 16 8.204026323118e+02 -4.542640946170e+03 1.585054362459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75581019e+00 3.00334105e-02 1.87114705e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 6 6 6 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 0.008041212 0.006563523 -0.003953742 -0.015940814 0.006581838 0.000179585 0.004266909 0.002171822 -0.003293517 0.007406395 0.014189469 -0.002838487 -0.013676337 -0.007553828 0.002261617 -0.019931789 0.003211388 -0.009000443 0.014826257 -0.010584669 -0.000396596 -0.010147962 -0.015321901 0.005690606 -0.009984057 -0.004105504 0.003615045 0.020229985 -0.004262246 0.008291097 -0.002473841 -0.020004844 0.003112413 -0.011106005 0.012685440 -0.000791456 0.008980165 -0.007792699 0.001438929 0.000867173 0.018991757 -0.002804365 -0.004141353 0.004908731 -0.005777601 -0.001239535 -0.002929611 0.005687281 -0.001101451 0.009436841 -0.007032104 -0.003105252 -0.001021219 -0.000482360 0.004178314 -0.002993614 0.001808066 0.004808570 0.010726981 -0.007186120 0.005288494 0.003703765 -0.001979152 0.003419444 0.001859957 0.000083579 0.004182937 -0.002686824 -0.000939107 -0.004099023 -0.003029248 0.000486242 -0.001262951 -0.001937088 0.000484299 0.001952100 0.004285913 -0.000719916 -0.000812830 0.000427494 -0.000200481 -0.003589284 0.002139357 0.000087908 -0.002502801 0.002247428 -0.000335050 -0.001991411 -0.002851871 0.001997194 0.002600607 0.002711983 -0.001337185 0.004810204 -0.003455616 0.002388981 0.006024707 -0.004606325 0.003307538 0.002739987 -0.008794269 -0.000246000 0.002483237 -0.002912310 0.008393303 0.020229985 0.006878072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.770443366019 -823.770691161506 -0.000247795487 -823.770690130587 0.000001030919 -823.770820325977 -0.000130195390 -823.770820223858 0.000000102119 -823.770820661135 -0.000000437277 -823.770820714261 -0.000000053126 -823.770820727769 -0.000000013508 -823.770820728540 -0.000000000771 -823.770820728717 -0.000000000177 -823.770820728714 0.000000000003 -823.770820729 11 8.195696789690e+02 -4.502526044416e+03 1.565405539802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V -18.805155 -13.990018 -9.976923 -9.960737 -9.937638 -9.933129 -9.931352 -9.923351 -9.923251 -9.919494 -9.918494 -9.918126 -9.917872 -9.914486 -9.912748 -9.911018 -9.910500 -9.909599 -9.909518 -9.903125 -0.980672 -0.858659 -0.790926 -0.771990 -0.753506 -0.718402 -0.692672 -0.680331 -0.677898 -0.666271 -0.641163 -0.589347 -0.570651 -0.565334 -0.560306 -0.533701 -0.505130 -0.490907 -0.473309 -0.466975 -0.453024 -0.434264 -0.431251 -0.423251 -0.412283 -0.402555 -0.392530 -0.387578 -0.382711 -0.377018 -0.372303 -0.365712 -0.361439 -0.351522 -0.348789 -0.330127 -0.318943 -0.311911 -0.306622 -0.302680 -0.301214 -0.289522 -0.284918 -0.244180 -0.238466 -0.228206 -0.211695 -0.198396 -0.183606 -0.098523 -0.057094 -0.048337 -0.046181 -0.013672 0.016743 0.033404 0.050249 0.076779 0.081262 0.084955 0.098113 0.104565 0.114112 0.122688 0.134169 0.135597 0.137112 0.144385 0.146644 0.150408 0.159406 0.162667 0.164508 0.175209 0.178922 0.195468 0.198744 0.208193 0.213515 0.217428 0.221835 0.228246 0.243951 0.245310 0.248971 0.258903 0.260896 0.270874 0.275300 0.282178 0.284417 0.289613 0.293798 0.298748 0.305898 0.310518 0.317301 0.322616 0.329386 0.338757 0.345672 0.348645 0.349839 0.354378 0.357553 0.361615 0.366643 0.370760 0.377125 0.379395 0.381781 0.390269 0.393782 0.403238 0.405539 0.410681 0.413946 0.416142 0.421665 0.425182 0.428405 0.436416 0.445216 0.452696 0.462627 0.473719 0.487405 0.490599 0.511141 0.517060 0.527045 0.543519 0.546699 0.564617 0.590336 0.594677 0.598313 0.605675 0.616823 0.621328 0.634198 0.654058 0.663674 0.669814 0.677925 0.706071 0.713967 0.734095 0.757107 0.761973 0.771345 0.785013 0.792135 0.850801 0.873170 0.897190 0.914262 0.926655 0.933323 0.941613 0.964638 0.970828 0.978213 0.982495 0.995157 1.006547 1.019392 1.034528 1.035791 1.042744 1.068061 1.088843 1.118144 1.140761 1.144835 1.150167 1.177621 1.204329 1.214762 1.235670 1.258527 1.296264 1.323362 1.349523 1.380735 1.425020 1.460493 1.497331 1.499340 1.770635 22.253641 22.381137 22.481058 22.501354 22.505189 22.541083 22.562959 22.574164 22.587325 22.623386 22.671963 22.679106 22.692111 22.717892 22.748549 22.758208 22.779342 22.793514 31.554955 41.544577 29.116428 22.045949 15.956966 15.958278 15.953772 15.954549 15.954916 15.954705 15.953132 15.954539 15.953792 15.954233 15.954661 15.954243 15.953538 15.955013 15.954738 15.953412 15.955795 15.954117 2.544001 1.802939 1.526990 1.586014 1.555159 1.650088 1.595542 1.678356 1.654077 1.667702 1.663258 1.635083 1.498956 1.499599 1.508264 1.512378 1.376438 1.408128 1.313022 1.457119 1.261340 1.365076 1.359413 1.168428 1.211488 1.346793 1.387551 1.241487 1.323702 1.424745 1.289256 1.027119 1.468224 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0.00479 -0.00127 -0.00007 0.04762 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13233 0.85936 0.94624 0.90036 0.96641 1.20650 1.25535 0.15999 0.39802 0.43477 1.15980 0.83025 0.89080 0.76456 1.13803 0.93808 0.83370 0.23470 -0.03825 0.27438 1.17434 0.81376 0.74946 0.48627 0.91003 0.91484 0.78164 -0.18315 -0.11007 0.21473 1.17440 0.81383 0.75802 0.42479 0.91363 0.92013 0.75308 -0.18253 -0.15799 0.19781 1.17439 0.81381 0.76282 0.41819 0.92659 0.86975 0.77896 0.04176 0.06160 0.21614 1.17433 0.81391 0.74447 0.56769 0.90828 0.90361 0.81189 0.01803 0.15291 0.21326 1.17436 0.81399 0.75097 0.55514 0.94246 0.90836 0.76719 0.15138 0.06275 0.24822 1.17434 0.81399 0.74873 0.55962 0.92793 0.92279 0.77531 0.10166 0.06003 0.24614 1.17434 0.81395 0.75420 0.41911 0.90969 0.87304 0.82701 -0.13327 -0.18058 0.03038 1.17440 0.81389 0.75314 0.56112 0.91868 0.88401 0.79967 0.00908 0.18237 0.22500 1.17441 0.81400 0.75669 0.54419 0.93707 0.91972 0.74941 0.17112 0.02038 0.22282 1.17441 0.81410 0.75382 0.54040 0.91176 0.93577 0.75597 -0.02741 0.15913 0.24395 1.17442 0.81411 0.76720 0.50598 0.89262 0.93719 0.75339 0.16430 0.16347 0.22515 1.17442 0.81414 0.75554 0.53895 0.92443 0.92454 0.75498 0.06153 0.03885 0.24083 1.17438 0.81401 0.75147 0.55922 0.92948 0.87061 0.81052 0.11772 0.14407 0.19816 1.17440 0.81398 0.75122 0.57570 0.91727 0.87930 0.80751 0.08654 0.18819 0.21633 1.17448 0.81400 0.77765 0.32347 0.77731 0.89711 0.84884 -0.05775 0.01376 0.11181 1.17435 0.81406 0.74898 0.55421 0.91315 0.88710 0.82641 0.04218 0.18833 0.21567 1.17431 0.81409 0.74382 0.54456 0.93108 0.87353 0.83543 0.09197 0.13761 0.22487 1.17435 0.81432 0.74871 0.68849 0.81264 0.89978 0.92282 0.13925 0.16676 0.16953 0.51904 0.27500 0.51810 0.26209 0.51612 0.26267 0.51742 0.26079 0.51189 0.22738 0.51603 0.25701 0.51706 0.24798 0.51554 0.25362 0.51762 0.25455 0.51585 0.25569 0.51128 0.23647 0.51537 0.24187 0.51267 0.23880 0.51150 0.26454 0.51146 0.26435 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 35 O N C C C 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 -0.259323 -0.026055 0.248170 0.384842 -0.064017 -0.308367 -0.374819 -0.330556 0.512127 -0.321364 -0.309812 -0.261908 -0.397808 -0.228200 -0.369654 -0.410451 0.319313 -0.364436 -0.371277 -0.536642 0.205956 0.219807 0.221214 0.221797 0.260729 0.226960 0.234963 0.230836 0.227828 0.228461 0.252253 0.242755 0.248530 0.223963 0.224187 0.00000 2.05162133e+00 5.26841531e-02 2.32173609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2147 0.1339 0.5901 5.2497 -101.7037 -106.3895 -121.1785 -17.0532 8.6779 -6.6751 8.0535 3.3677 -11.4213 -17.0532 8.6779 -6.6751 251.9133 -7.5606 -15.8426 -19.6772 6.0036 31.0856 9.2604 -5.9963 -5.8009 -6.4132 -9494.6173 -1220.8815 -280.8643 -526.0922 290.0484 98.4971 106.8330 -98.4783 166.5474 -2092.4795 -2030.6398 -276.4615 -0.1275 -18.5934 60.6957 0 -823.7708207 9.272E-9 6.377E-5 5.9876097,2.5038169,-8.4914266,-12.6786339,6.4518192,-4.9628011 C01 [X(C18H15N1O1)] 2.0516213 0.0526842 0.2321736 @ 0.000099701 0.000089275 -0.000046600 0.000021668 -0.000163823 0.000056566 -0.000090548 0.000019713 -0.000036651 -0.000105031 -0.000071943 -0.000042746 0.000001777 0.000180207 -0.000027894 0.000015571 0.000138978 -0.000034113 0.000093946 -0.000002345 0.000040803 0.000125971 -0.000006451 0.000084127 0.000124102 -0.000037662 0.000077782 0.000029753 -0.000043441 0.000075732 0.000059905 -0.000064648 0.000051034 -0.000137883 -0.000038309 -0.000012286 -0.000158776 0.000073525 -0.000131205 0.000070205 0.000083548 -0.000031613 0.000085555 0.000021538 -0.000094177 -0.000072825 0.000005881 -0.000022787 0.000035813 0.000060413 -0.000042688 -0.000089935 -0.000142527 0.000061860 -0.000144152 0.000030267 0.000044023 -0.000026087 0.000037302 -0.000025609 0.000036484 -0.000076576 0.000003219 -0.000041736 -0.000021454 0.000010726 0.000038000 0.000001038 0.000009262 -0.000041499 -0.000024370 -0.000048612 0.000004049 -0.000060678 0.000003399 -0.000025053 0.000023110 -0.000015029 0.000051141 0.000003287 0.000043475 0.000017602 0.000026700 0.000010788 0.000031026 0.000027452 0.000018113 0.000035258 -0.000014779 0.000010265 0.000012053 0.000048212 -0.000026453 0.000028737 -0.000046517 0.000002576 -0.000045000 0.000032532 -0.000024342 -0.000011310 -0.000066120 -0.000006107 -0.000028480 -0.000021337 0.000065165 246.19869999999986 AuxInfo=1/0/N:20,12,14,7,11,10,15,16,6,18,19,8,13,9,4,17,3,5,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;;s6s9;s5;s7;s2s8;s11s12;s9;s9;s1;s15s17;s16s17;s1;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000250337 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:20,12,14,7,11,10,15,16,6,18,19,8,13,9,4,17,3,5,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;;s6s9;s5;s7;s2s8;s11s12;s9;s9;s1;s15s17;s16s17;s1;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27548.inp" -scrdir="/scratch/" chk=000250337-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 000250337 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 16 14 12 12 12 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 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 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 2 0 0 0 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 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| 0.000180 0.000067 0.030997 0.010543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.300468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.7800251222 230 540 230 69 69 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 35 35 35 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 0 246.19869999999986 AuxInfo=1/0/N:20,12,14,7,11,10,15,16,6,18,19,8,13,9,4,17,3,5,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;;s6s9;s5;s7;s2s8;s11s12;s9;s9;s1;s15s17;s16s17;s1;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.965997 0.000000 9.108980 2.503219 0.000000 8.093150 2.906579 1.455385 0.000000 10.490194 1.391177 1.453126 2.495451 0.000000 6.648703 4.376095 2.549494 1.469836 3.856520 0.000000 9.008800 3.774737 1.433885 2.549150 2.474405 3.018140 0.000000 8.732597 2.450730 2.440895 1.411283 2.776666 2.519668 3.788612 0.000000 4.253188 6.734832 5.080595 3.907898 6.371427 2.542788 5.345585 4.492026 0.000000 5.719861 5.287585 3.817882 2.526432 5.011732 1.373145 4.354781 3.037738 1.466790 0.000000 11.571480 2.407904 2.495062 3.809058 1.432443 5.043154 2.835512 4.208927 7.574093 6.284042 0.000000 10.236349 4.229646 2.466586 3.819719 2.840362 4.415305 1.397766 4.904573 6.715091 5.750760 2.445710 0.000000 10.154899 1.349388 2.795554 2.464052 2.333338 3.822200 4.224877 1.422614 5.911709 4.452737 3.629446 5.026199 0.000000 11.464305 3.696425 2.866257 4.320503 2.458280 5.269189 2.455595 5.078729 7.723995 6.593142 1.395514 1.430132 4.790284 0.000000 3.679572 7.461554 5.469202 4.558347 6.871232 3.089942 5.381243 5.426072 1.430268 2.553920 7.917127 6.654093 6.817278 7.830727 0.000000 3.754376 7.679413 6.288933 5.010634 7.489316 3.791533 6.672361 5.311946 1.422867 2.489843 8.758562 8.049036 6.703610 9.004543 2.437227 0.000000 1.399249 9.582142 7.782664 6.722100 9.142506 5.291909 7.775541 7.337332 2.857604 4.323477 10.261325 9.051121 8.759242 10.226624 2.445622 2.437933 0.000000 2.382187 8.858838 6.853528 5.955943 8.264891 4.487400 6.678172 6.780921 2.467622 3.830231 9.283660 7.895111 8.184902 9.129275 1.400367 2.812760 1.421689 0.000000 2.496764 9.055924 7.540228 6.323539 8.800628 5.012695 7.774676 6.701344 2.479239 3.801487 10.027122 9.120573 8.101396 10.171911 2.830940 1.409927 1.417070 2.457097 0.000000 1.466390 11.881239 10.189950 9.073952 11.524170 7.679211 10.208400 9.556804 5.166425 6.594763 12.674139 11.476306 10.967790 12.657897 4.897124 4.304175 2.453360 3.728450 2.895583 0.000000 6.459106 4.964467 2.746131 2.189676 4.177141 1.096364 2.675853 3.454596 2.784047 2.124195 5.147854 4.015934 4.638174 5.090129 2.783649 4.182928 5.188743 4.143694 5.207023 7.636430 0.000000 8.085331 4.685350 2.196322 2.803848 3.473957 2.696865 1.094653 4.192722 4.689628 3.944447 3.929693 2.151222 4.916066 3.439929 4.520638 6.056110 6.907531 5.749368 7.040297 9.330399 2.030186 0.000000 8.272589 3.409976 3.450015 2.181937 3.867999 2.763347 4.713643 1.094209 4.128128 2.770138 5.299449 5.912332 2.170316 6.161402 5.244384 4.710294 6.885476 6.514377 6.101511 8.974006 3.810813 4.953756 0.000000 6.249607 5.129139 4.163475 2.754631 5.132958 2.127024 4.966531 2.742652 2.169856 1.099916 6.495448 6.336869 4.099196 7.003581 3.490611 2.627596 4.860426 4.637237 4.036724 6.927098 3.091816 4.738559 2.168635 0.000000 12.577009 2.576920 3.468236 4.657116 2.162905 5.984359 3.929250 4.796663 8.511697 7.168971 1.094298 3.454177 3.921100 2.184003 8.930459 9.643772 11.248712 10.309073 10.948308 13.646620 6.174134 5.023561 5.853356 7.270629 0.000000 10.354898 5.324883 3.456639 4.708219 3.935962 5.064634 2.162602 5.891380 7.157772 6.365808 3.433735 1.095657 6.102082 2.190103 6.896773 8.517964 9.259092 8.029329 9.477954 11.651588 4.471916 2.470379 6.857948 7.061036 4.359811 0.000000 10.746920 2.078300 3.892474 3.452712 3.315835 4.702951 5.321039 2.185801 6.551177 5.122837 4.484727 6.084940 1.096965 5.739238 7.573612 7.174012 9.354413 8.902922 8.574333 11.456389 5.596249 6.003736 2.491219 4.577653 4.569684 7.168988 0.000000 12.414029 4.572524 3.961649 5.415966 3.453116 6.339898 3.442419 6.144564 8.767091 7.669110 2.165643 2.191662 5.757402 1.095477 8.806045 10.061144 11.207167 10.071376 11.203583 13.635863 6.099301 4.334040 7.232391 8.093557 2.530442 2.517052 6.647223 0.000000 4.534000 7.076313 4.897547 4.222010 6.329930 2.818233 4.608851 5.289065 2.193719 2.804389 7.252926 5.806072 6.605499 7.039459 1.095197 3.437999 3.429933 2.152090 3.925947 5.848404 2.155166 3.686694 5.314477 3.878061 8.297472 5.972836 7.463576 7.971292 0.000000 4.653210 7.463879 6.402443 5.038779 7.461073 4.055375 6.987493 5.061158 2.176741 2.683869 8.795973 8.371828 6.377493 9.195188 3.433819 1.097193 3.428465 3.909949 2.165453 4.959094 4.684304 6.512853 4.313910 2.348748 9.601202 8.947214 6.705351 10.271548 4.350823 0.000000 2.555949 9.527630 7.382860 6.638889 8.819221 5.184140 7.020951 7.579867 3.466625 4.731408 9.729798 8.131568 8.955735 9.435802 2.181619 3.906634 2.167154 1.094171 3.436941 4.019733 4.642294 6.021831 7.404003 5.620814 10.783659 8.128962 9.731517 10.314311 2.497469 5.003776 0.000000 2.792505 9.809232 8.449491 7.179456 9.654645 5.944121 8.762456 7.414558 3.460593 4.659391 10.919814 10.118196 8.779437 11.129363 3.924570 2.169680 2.193563 3.456883 1.093748 2.597742 6.230045 8.063996 6.714211 4.695319 11.806580 10.504926 9.152776 12.172095 5.019629 2.481201 4.348727 0.000000 2.049284 12.875906 11.103805 10.037563 12.465563 8.616607 11.036294 10.577673 6.142481 7.592199 13.576351 12.264814 11.994452 13.491250 5.714073 5.368337 3.327264 4.431023 3.966708 1.099564 8.488048 10.113905 10.022257 7.980387 14.569813 12.369553 12.508197 14.442536 6.583054 6.054683 4.480339 3.691870 0.000000 2.133594 11.822455 10.292328 9.088561 11.573939 7.746125 10.440903 9.435556 5.223244 6.590749 12.787361 11.754189 10.829362 12.872821 5.132441 4.234030 2.779141 4.100452 2.883819 1.107009 7.805298 9.626886 8.758202 6.815532 13.722527 12.011488 11.235031 13.883004 6.124010 4.756593 4.518830 2.392214 1.804463 0.000000 2.133175 11.830898 10.194856 9.072400 11.503227 7.719765 10.244539 9.517967 5.217249 6.583378 12.660481 11.513266 10.907636 12.670323 5.127586 4.230468 2.776285 4.096786 2.882392 1.107008 7.754908 9.390095 8.929980 6.820631 13.617650 11.708926 11.374643 13.651005 6.121885 4.752982 4.517409 2.394560 1.804638 1.810519 0.000000 C18H15NO 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 0 246.19869999999986 AuxInfo=1/0/N:20,12,14,7,11,10,15,16,6,18,19,8,13,9,4,17,3,5,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;;s6s9;s5;s7;s2s8;s11s12;s9;s9;s1;s15s17;s16s17;s1;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0202692 0.1161064 0.1049453 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= 11325 NPrTT= 58435 LenC2= 9258 LenP2D= 29794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -823.539132573228 -823.623896461546 -0.084763888318 -823.747807868522 -0.123911406976 -823.757332697481 -0.009524828959 -823.769646361576 -0.012313664095 -823.770704768403 -0.001058406827 -823.770744735989 -0.000039967586 -823.770756903839 -0.000012167850 -823.770814533711 -0.000057629872 -823.770814327251 0.000000206460 -823.770814838425 -0.000000511174 -823.770814965519 -0.000000127094 -823.770814989626 -0.000000024107 -823.770814990644 -0.000000001018 -823.770814990730 -0.000000000086 -823.770814990749 -0.000000000019 -823.770814991 16 8.195696202502e+02 -4.502525744136e+03 1.565405283773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036496. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.89D+03 3.86D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 4.11D+02 4.09D+00. 105 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.81D+00 1.14D-01. 105 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.52D-03 3.45D-03. 80 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.73D-07 3.45D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.96D-11 2.48D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.46D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.676 -5.943 222.095 -2.770 4.031 89.278 901.638 13.875 504.585 -10.175 14.240 141.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2435.100S 2018-02-10T16:08:14.000+01:00 -18.80516 -13.99001 -9.97693 -9.96074 -9.93764 -9.93314 -9.93135 -9.92336 -9.92326 -9.91950 -9.91850 -9.91813 -9.91788 -9.91450 -9.91275 -9.91101 -9.91050 -9.90960 -9.90951 -9.90312 -0.98067 -0.85866 -0.79093 -0.77199 -0.75351 -0.71840 -0.69267 -0.68033 -0.67790 -0.66627 -0.64116 -0.58935 -0.57065 -0.56534 -0.56031 -0.53370 -0.50513 -0.49091 -0.47331 -0.46698 -0.45302 -0.43427 -0.43125 -0.42325 -0.41229 -0.40256 -0.39253 -0.38758 -0.38271 -0.37702 -0.37230 -0.36571 -0.36144 -0.35153 -0.34879 -0.33013 -0.31895 -0.31191 -0.30662 -0.30268 -0.30121 -0.28952 -0.28492 -0.24418 -0.23847 -0.22821 -0.21170 -0.19839 -0.18361 -0.09852 -0.05710 -0.04834 -0.04618 -0.01367 0.01674 0.03341 0.05025 0.07677 0.08126 0.08495 0.09811 0.10456 0.11411 0.12267 0.13417 0.13560 0.13711 0.14438 0.14665 0.15041 0.15940 0.16267 0.16451 0.17520 0.17891 0.19547 0.19874 0.20819 0.21348 0.21742 0.22184 0.22824 0.24391 0.24533 0.24894 0.25891 0.26088 0.27083 0.27529 0.28217 0.28440 0.28961 0.29379 0.29872 0.30588 0.31049 0.31727 0.32260 0.32937 0.33874 0.34566 0.34863 0.34983 0.35437 0.35754 0.36160 0.36665 0.37075 0.37713 0.37939 0.38179 0.39027 0.39377 0.40325 0.40552 0.41068 0.41394 0.41614 0.42168 0.42517 0.42840 0.43640 0.44522 0.45269 0.46263 0.47372 0.48741 0.49059 0.51115 0.51705 0.52707 0.54353 0.54670 0.56461 0.59032 0.59469 0.59833 0.60567 0.61682 0.62132 0.63420 0.65407 0.66367 0.66981 0.67788 0.70607 0.71399 0.73411 0.75708 0.76197 0.77133 0.78501 0.79215 0.85080 0.87317 0.89718 0.91425 0.92664 0.93332 0.94160 0.96463 0.97078 0.97821 0.98249 0.99512 1.00653 1.01939 1.03453 1.03579 1.04270 1.06806 1.08884 1.11813 1.14076 1.14483 1.15016 1.17760 1.20431 1.21474 1.23563 1.25847 1.29627 1.32331 1.34952 1.38073 1.42501 1.46049 1.49732 1.49934 1.77064 22.25364 22.38113 22.48106 22.50135 22.50519 22.54108 22.56295 22.57417 22.58732 22.62338 22.67196 22.67910 22.69211 22.71789 22.74855 22.75821 22.77934 22.79351 31.55496 41.54457 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 35 O N C C C 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 -0.259350 -0.026091 0.248132 0.384865 -0.063941 -0.308508 -0.374786 -0.330564 0.512135 -0.321268 -0.309773 -0.261933 -0.397811 -0.228201 -0.369740 -0.410449 0.319404 -0.364400 -0.371316 -0.536562 0.205999 0.219776 0.221200 0.221767 0.260725 0.226970 0.234964 0.230836 0.227855 0.228468 0.252256 0.242731 0.248520 0.223934 0.224153 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 19 20 O N C C C C C C C C C C C C C C C C C C -0.259350 -0.026091 0.248132 0.384865 -0.063941 -0.102509 -0.155011 -0.109364 0.512135 -0.099501 -0.049048 -0.034963 -0.162847 0.002635 -0.141885 -0.181981 0.319404 -0.112144 -0.128585 0.160046 0.00000 -2.05316030e+00 -5.25596989e-02 2.18509142e-01 4.68675834e+02 -5.94283213e+00 2.22094526e+02 -2.77031302e+00 4.03124218e+00 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