Gaussian 09 GINC-KIMIK2067 CBGUSER 000259800 EM64L-G09RevD.01 20-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 272.2160999999998 0 1 AuxInfo=1/0/N:22,18,17,21,20,13,12,19,8,9,16,7,15,5,4,11,6,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;s5;s6s8;s1s2s6;;s4;s5;s1s3s11;;s11s15;s12;s13s17;s11;s15;s19s20;s15;s7;s8;s9;s12;s13;s16;s17;s19;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18482.inp" -scrdir="/scratch/" chk=000259800.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259800 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 16 14 14 12 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 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 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 0 2 2 0 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 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 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 R38 R39 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 11 11 11 12 12 13 13 15 15 15 16 17 17 18 19 19 20 20 21 22 22 22 10 14 3 10 14 5 7 12 8 13 7 9 10 23 9 24 25 14 16 19 17 26 18 27 16 20 22 28 18 29 31 21 30 21 32 33 34 35 36 1.4128 1.4145 1.3541 1.3443 1.3433 1.4201 1.4281 1.432 1.4322 1.431 1.3812 1.4321 1.4519 1.0943 1.3699 1.0899 1.0912 1.4542 1.4038 1.4051 1.372 1.09 1.3725 1.0891 1.4019 1.4055 1.4934 1.0903 1.4263 1.0893 1.0897 1.3968 1.0923 1.3967 1.0891 1.0903 1.1009 1.0984 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 10 3 2 5 5 7 4 4 8 7 7 9 4 4 6 5 5 9 6 6 8 1 1 2 14 14 16 4 4 17 5 5 18 1 1 3 16 16 20 11 11 15 12 12 18 13 13 17 11 11 21 15 15 21 19 19 20 15 15 15 34 34 35 1 2 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 21 21 21 22 22 22 22 22 22 14 10 14 7 12 12 8 13 13 9 10 10 6 23 23 9 24 24 8 25 25 2 6 6 16 19 19 17 26 26 18 27 27 3 11 11 20 22 22 15 28 28 18 29 29 17 31 31 21 30 30 21 32 32 20 33 33 34 35 36 35 36 36 103.6662 108.8312 108.8833 119.4033 119.2551 121.3417 119.225 119.1531 121.6219 120.594 119.8484 119.5577 120.0634 119.2259 120.7107 120.695 118.6002 120.7048 120.0194 118.5582 121.4224 109.3289 118.0242 132.6469 120.2834 119.134 120.5826 120.3446 118.6524 121.003 120.3547 118.7104 120.935 109.2904 117.9147 132.7949 119.4972 120.0283 120.4706 119.8308 119.7209 120.4482 120.3859 120.8942 118.7199 120.5067 120.846 118.6473 119.2292 120.1237 120.6471 120.3459 119.8995 119.7546 120.5142 119.6264 119.8594 110.7418 112.5638 112.2291 107.064 107.1112 106.812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 10 10 10 3 3 2 2 7 7 12 12 5 5 12 12 5 5 7 7 4 4 13 13 4 4 8 8 9 9 10 10 7 7 10 10 7 7 9 9 5 5 24 24 16 16 19 19 14 14 19 19 14 14 16 16 4 4 26 26 5 5 27 27 20 20 22 22 16 16 22 22 16 16 16 20 20 20 12 12 29 29 11 11 30 30 15 15 32 32 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 10 10 14 14 3 10 10 14 14 5 5 5 5 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 22 22 22 22 22 22 18 18 18 18 21 21 21 21 21 21 21 21 2 6 3 11 14 1 6 1 11 8 13 8 13 6 23 6 23 17 26 17 26 9 24 9 24 18 27 18 27 4 23 4 23 8 25 8 25 1 2 1 2 6 25 6 25 1 3 1 3 15 28 15 28 21 30 21 30 18 29 18 29 17 31 17 31 11 28 11 28 21 32 21 32 34 35 36 34 35 36 13 31 13 31 20 33 20 33 19 33 19 33 -0.0163 -179.9947 -0.015 -179.9896 -0.0513 0.0416 -179.9843 0.0408 -179.9898 -0.0011 179.9985 179.9999 -0.0006 0.0004 -179.9975 179.9994 0.0015 0.0005 -180.0 -179.9985 0.001 0.001 -179.9989 -179.9986 0.0016 0.0003 -179.9992 179.9999 0.0004 0.0006 179.9984 -179.9977 0.0001 -0.0008 179.9975 179.9975 -0.0042 -179.9502 0.0776 0.0515 -179.9207 0.0 -179.9983 179.9998 0.0015 -0.0311 -179.9984 179.971 0.0036 -179.9682 0.0677 0.0297 -179.9344 -179.9544 0.045 0.0477 -179.9529 -0.0003 179.9997 -179.9997 0.0003 -0.0001 -179.999 179.9994 0.0006 -0.1077 179.8562 -179.3962 0.5677 0.1093 -179.8629 179.3946 -0.5776 83.3703 -156.8184 -36.2763 -95.9112 23.9001 144.4422 0.0001 179.999 -179.9999 -0.001 -0.0466 179.9635 179.954 -0.0359 -0.0319 179.958 179.9403 -0.0697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10404 LenP2D= 33142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.44D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00778 0.01370 0.01402 0.01556 0.01653 0.01704 0.01719 0.01732 0.01748 0.01782 0.01830 0.01837 0.01892 0.01936 0.01940 0.02008 0.02037 0.02042 0.02052 0.02054 0.02070 0.02073 0.02082 0.02095 0.02110 0.02112 0.02131 0.02170 0.02216 0.02272 0.03441 0.07161 0.07279 0.13521 0.15722 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16038 0.16146 0.17670 0.20953 0.22003 0.22030 0.22323 0.22827 0.23489 0.23528 0.23817 0.24429 0.24767 0.24999 0.25000 0.25003 0.25031 0.25050 0.33055 0.33626 0.33830 0.33959 0.34325 0.34554 0.34659 0.34757 0.34781 0.34813 0.34832 0.34863 0.34898 0.34917 0.35045 0.36203 0.37288 0.37825 0.38490 0.38899 0.39067 0.39714 0.39883 0.40953 0.41349 0.41619 0.41725 0.42248 0.44690 0.45022 0.45859 0.45955 0.46662 0.48226 0.48614 0.49900 0.52185 0.55582 0.57154 RFO step: Lambda=-5.89941844D-07. 1 2 3 0.00159347 0.00000133 0.00000000 0.00000071 0.00000022 0.00000022 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 R38 R39 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 A60 A61 A62 A63 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.68358 2.68507 2.70671 2.53449 2.53429 2.74209 2.69774 2.71328 2.71205 2.70717 2.65564 2.71822 2.75262 2.07049 2.63030 2.07150 2.06739 2.75460 2.68298 2.68758 2.63817 2.07160 2.64085 2.07203 2.67409 2.68180 2.87012 2.07058 2.70660 2.06978 2.07009 2.65852 2.06792 2.67434 2.07234 2.06969 2.09226 2.08573 2.08676 1.79534 1.86897 1.86973 2.08146 2.07692 2.12481 2.07250 2.07745 2.13323 2.09392 2.08363 2.10564 2.10760 2.09578 2.07980 2.11438 2.07488 2.09393 2.09651 2.07913 2.10755 1.94579 2.08530 2.25210 2.11384 2.07491 2.09442 2.10591 2.07511 2.10216 2.10633 2.07670 2.10015 1.94495 2.08970 2.24854 2.06688 2.10558 2.11060 2.11011 2.08119 2.09188 2.09945 2.09708 2.08666 2.10031 2.09684 2.08603 2.08200 2.08086 2.12032 2.11072 2.08298 2.08948 2.10222 2.08951 2.09145 1.93619 1.94601 1.94698 1.87375 1.87177 1.88574 0.00042 -3.14145 0.00114 -3.14136 0.00236 -0.00170 3.14021 -0.00217 3.14043 -0.00028 3.14134 3.14141 -0.00015 0.00009 -3.14133 3.14157 0.00016 0.00010 -3.14157 -3.14139 0.00013 0.00018 -3.14146 -3.14144 0.00011 0.00008 -3.14153 -3.14149 0.00010 0.00021 -3.14156 -3.14103 0.00039 -0.00032 3.14145 3.14092 -0.00050 -3.13929 0.00196 0.00265 -3.13928 0.00012 3.14154 -3.14143 -0.00001 0.00179 -3.14089 -3.13619 0.00432 -3.14102 0.00011 -0.00308 3.13805 3.13721 -0.00097 -0.00081 -3.13899 0.00003 3.14158 -3.14149 0.00006 0.00005 -3.14157 -3.14153 0.00003 0.00672 -3.13441 -3.11766 0.02440 -0.00663 3.13414 3.11770 -0.02472 1.46327 -2.73244 -0.62235 -1.66067 0.42680 2.53690 -0.00011 3.14151 3.14153 -0.00003 0.00091 -3.13665 3.13901 0.00145 0.00288 3.14043 -3.13788 -0.00033 0.00015 0.00011 0.00004 -0.00003 -0.00002 -0.00008 0.00010 0.00006 0.00007 0.00008 0.00000 0.00010 0.00004 0.00000 0.00004 0.00002 -0.00001 0.00004 0.00009 0.00000 0.00003 0.00002 0.00002 0.00002 0.00005 0.00007 0.00002 0.00000 0.00009 0.00002 0.00002 0.00009 0.00001 0.00004 0.00002 0.00001 0.00003 0.00004 0.00003 0.00005 0.00006 0.00006 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00009 0.00003 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00008 0.00002 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00001 -0.00012 0.00008 0.00005 0.00011 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 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0.00000 -0.00007 -0.00004 2.68387 2.68519 2.70713 2.53426 2.53409 2.74161 2.69802 2.71342 2.71222 2.70741 2.65539 2.71843 2.75287 2.07049 2.63024 2.07150 2.06735 2.75488 2.68303 2.68741 2.63805 2.07162 2.64069 2.07205 2.67416 2.68186 2.86992 2.07051 2.70687 2.06980 2.07011 2.65869 2.06793 2.67431 2.07235 2.06971 2.09234 2.08582 2.08683 1.79558 1.86907 1.86980 2.08144 2.07706 2.12469 2.07264 2.07749 2.13305 2.09400 2.08374 2.10544 2.10755 2.09537 2.08026 2.11431 2.07471 2.09416 2.09641 2.07900 2.10777 1.94555 2.08496 2.25267 2.11377 2.07492 2.09449 2.10582 2.07496 2.10241 2.10624 2.07653 2.10041 1.94477 2.08932 2.24910 2.06693 2.10554 2.11059 2.11002 2.08133 2.09184 2.09942 2.09735 2.08641 2.10034 2.09708 2.08577 2.08203 2.08112 2.12003 2.11070 2.08300 2.08948 2.10217 2.08950 2.09151 1.93640 1.94618 1.94713 1.87355 1.87165 1.88550 0.00027 -3.14072 -0.00086 -3.14153 -0.00089 0.00036 3.14128 0.00110 -3.14153 -0.00030 3.14130 3.14144 -0.00014 0.00017 -3.14126 -3.14158 0.00018 0.00009 3.14159 -3.14135 0.00015 0.00015 -3.14146 -3.14145 0.00012 0.00007 -3.14153 -3.14151 0.00008 0.00012 3.14154 -3.14100 0.00042 -0.00027 3.14150 3.14085 -0.00057 -3.13992 0.00240 0.00215 -3.13872 0.00013 3.14155 -3.14144 -0.00002 0.00086 -3.13962 -3.13725 0.00546 -3.14107 0.00008 -0.00300 3.13815 3.13722 -0.00084 -0.00092 -3.13898 0.00003 3.14157 -3.14147 0.00007 0.00005 -3.14157 -3.14153 0.00003 0.00669 -3.13446 -3.11771 0.02433 -0.00663 3.13418 3.11771 -0.02466 1.46520 -2.73050 -0.62050 -1.65876 0.42872 2.53873 -0.00010 3.14152 3.14155 -0.00002 0.00099 -3.13660 3.13897 0.00138 0.00285 3.14044 -3.13795 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000035 0.006153 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136223e-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 R38 R39 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 11 11 11 12 12 13 13 15 15 15 16 17 17 18 19 19 20 20 21 22 22 22 10 14 3 10 14 5 7 12 8 13 7 9 10 23 9 24 25 14 16 19 17 26 18 27 16 20 22 28 18 29 31 21 30 21 32 33 34 35 36 1.4201 1.4209 1.4323 1.3412 1.3411 1.4511 1.4276 1.4358 1.4352 1.4326 1.4053 1.4384 1.4566 1.0957 1.3919 1.0962 1.094 1.4577 1.4198 1.4222 1.3961 1.0962 1.3975 1.0965 1.4151 1.4191 1.5188 1.0957 1.4323 1.0953 1.0954 1.4068 1.0943 1.4152 1.0966 1.0952 1.1072 1.1037 1.1043 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A60 A61 A62 A63 10 3 2 5 5 7 4 4 8 7 7 9 4 4 6 5 5 9 6 6 8 1 1 2 14 14 16 4 4 17 5 5 18 1 1 3 16 16 20 11 11 15 12 12 18 13 13 17 11 11 21 15 15 21 19 19 20 15 15 15 34 34 35 1 2 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 21 21 21 22 22 22 22 22 22 14 10 14 7 12 12 8 13 13 9 10 10 6 23 23 9 24 24 8 25 25 2 6 6 16 19 19 17 26 26 18 27 27 3 11 11 20 22 22 15 28 28 18 29 29 17 31 31 21 30 30 21 32 32 20 33 33 34 35 36 35 36 36 102.8652 107.0838 107.1275 119.2586 118.9988 121.7425 118.7458 119.0292 122.225 119.9728 119.3829 120.6443 120.7568 120.0795 119.1637 121.145 118.8819 119.9731 120.121 119.1252 120.7538 111.4856 119.4787 129.0357 121.1142 118.8838 120.0017 120.6598 118.8951 120.4451 120.6838 118.9864 120.3298 111.4376 119.7308 128.8316 118.4234 120.6409 120.9282 120.9006 119.2434 119.8561 120.2893 120.154 119.5566 120.339 120.1403 119.5207 119.2897 119.2244 121.4855 120.9351 119.3462 119.7186 120.4484 119.7202 119.8311 110.9355 111.4983 111.5538 107.3577 107.2443 108.0448 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 14 14 10 10 10 3 3 2 2 7 7 12 12 5 5 12 12 5 5 7 7 4 4 13 13 4 4 8 8 9 9 10 10 7 7 10 10 7 7 9 9 5 5 24 24 16 16 19 19 14 14 19 19 14 14 16 16 4 4 26 26 5 5 27 27 20 20 22 22 16 16 22 22 16 16 16 20 20 20 12 12 29 29 11 11 30 30 15 15 32 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 10 10 14 14 3 10 10 14 14 5 5 5 5 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 22 22 22 22 22 22 18 18 18 18 21 21 21 21 21 21 21 2 6 3 11 14 1 6 1 11 8 13 8 13 6 23 6 23 17 26 17 26 9 24 9 24 18 27 18 27 4 23 4 23 8 25 8 25 1 2 1 2 6 25 6 25 1 3 1 3 15 28 15 28 21 30 21 30 18 29 18 29 17 31 17 31 11 28 11 28 21 32 21 32 34 35 36 34 35 36 13 31 13 31 20 33 20 33 19 33 19 0.0242 -179.9918 0.0652 -179.9866 0.1351 -0.0974 179.9206 -0.1241 -180.0664 -0.0162 179.9855 179.9897 -0.0086 0.005 -179.9847 -180.001 0.0092 0.0056 180.0013 -179.9884 0.0074 0.0102 -179.9922 -179.9915 0.0061 0.0043 -179.9962 -179.994 0.0055 0.0122 180.0021 -179.9676 0.0223 -0.0184 179.9917 179.9612 -0.0288 -179.8683 0.1125 0.1519 -179.8672 0.007 179.9967 -179.9906 -0.0008 0.1024 -179.9595 -179.6905 0.2476 -179.9672 0.0062 -0.1766 179.7969 179.7487 -0.0556 -0.0466 -179.8509 0.0018 179.9991 -179.9939 0.0034 0.0031 -179.9985 -179.9964 0.002 0.385 -179.5883 -178.6286 1.398 -0.3798 179.5727 178.6309 -1.4166 83.8394 -156.5572 -35.6578 -95.1494 24.454 145.3535 -0.0063 179.9954 179.9964 -0.0019 0.0521 -179.7167 179.8518 0.0831 0.165 179.9335 -179.7874 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 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AuxInfo=1/0/N:22,18,17,21,20,13,12,19,8,9,16,7,15,5,4,11,6,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;s5;s6s8;s1s2s6;;s4;s5;s1s3s11;;s11s15;s12;s13s17;s11;s15;s19s20;s15;s7;s8;s9;s12;s13;s16;s17;s19;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282687 0.000000 2.282604 1.432327 0.000000 4.947332 4.423317 5.795523 0.000000 5.164162 5.259504 6.504775 1.451052 0.000000 2.484808 2.526135 3.664942 2.462678 2.856049 0.000000 3.761537 2.996399 4.378603 1.427582 2.483635 1.405304 0.000000 4.280477 4.972912 6.009551 2.483600 1.435158 2.452727 2.839018 0.000000 2.888627 3.795184 4.698574 2.854047 2.462391 1.438421 2.462456 1.391894 0.000000 1.420091 1.341195 2.231378 3.788529 4.312668 1.456626 2.470898 3.785276 2.515299 0.000000 2.489576 3.665719 2.524846 7.369715 7.653738 4.926637 6.086712 6.724505 5.338494 3.615961 0.000000 6.238701 5.345913 6.771736 1.435805 2.487397 3.783906 2.501253 3.790914 4.289578 4.972002 8.587920 0.000000 6.570677 6.663537 7.930963 2.485007 1.432575 4.288339 3.785281 2.510901 3.780951 5.744890 9.058314 2.842284 0.000000 1.420876 2.231920 1.341086 6.008440 6.428190 3.613625 4.681438 5.655822 4.269683 2.221282 1.457672 7.177522 7.854542 0.000000 4.311102 6.030146 4.986299 9.198685 9.168191 6.752178 8.070750 7.988552 6.710863 5.683335 2.466105 10.532993 10.477492 3.804041 0.000000 2.896039 4.693683 3.781936 7.796355 7.818796 5.344003 6.656096 6.693309 5.376234 4.273164 1.419769 9.121891 9.156149 2.505878 1.415067 0.000000 7.407985 6.701535 8.118191 2.460658 2.851985 4.923317 3.772909 4.286760 5.127578 6.221650 9.821606 1.396061 2.454869 8.442127 11.648901 10.250822 0.000000 7.551318 7.272219 8.631058 2.850624 2.459360 5.127447 4.278026 3.782929 4.921719 6.548541 10.032425 2.453035 1.397478 8.740695 11.623819 10.266350 1.432269 0.000000 3.776836 4.377681 2.992287 8.475943 8.898327 6.093575 7.122767 8.055430 6.663697 4.688579 1.422205 9.601753 10.320120 2.479968 2.857671 2.461243 10.894360 11.220610 0.000000 5.142228 6.466364 5.215753 10.089192 10.214144 7.626963 8.859673 9.121904 7.790056 6.399225 2.819851 11.357094 11.570562 4.277419 1.419150 2.434776 12.549730 12.647787 2.449454 0.000000 4.930488 5.770802 4.397390 9.769953 10.094487 7.346936 8.447096 9.150371 7.769642 5.986941 2.441213 10.939831 11.499360 3.766742 2.466103 2.820384 12.208521 12.465112 1.406828 1.415201 0.000000 5.248533 7.222776 6.322716 9.904211 9.661204 7.534265 8.914753 8.362676 7.214654 6.667307 3.858871 11.296100 10.872757 5.054784 1.518803 2.549488 12.305982 12.112479 4.376289 2.556629 3.860305 0.000000 4.086144 2.664709 4.095891 2.192338 3.480829 2.162401 1.095655 3.934532 3.452028 2.672242 6.160709 2.745707 4.673176 4.706061 8.344493 6.939242 4.135275 4.930046 7.020769 8.978850 8.398876 9.333734 0.000000 4.925951 5.927733 6.854883 3.474317 2.186559 3.448999 3.935205 1.096189 2.159523 4.672117 7.260595 4.669713 2.740156 6.341382 8.225458 7.024002 4.926628 4.131082 8.643073 9.454369 9.636446 8.402645 5.030717 0.000000 2.522162 4.070185 4.665174 3.947880 3.457985 2.190385 3.444843 2.166001 1.094017 2.729616 4.766613 5.383515 4.673672 3.938958 5.831386 4.565591 6.198802 5.901529 6.159388 7.000257 7.137885 6.212233 4.342452 2.498985 0.000000 6.446624 5.173005 6.599850 2.187330 3.477273 4.128088 2.728448 4.667288 4.927206 5.080526 8.649463 1.096243 3.938523 7.201606 10.753805 9.339534 2.168341 3.451132 9.535732 11.460389 10.912599 11.639125 2.514965 5.623355 6.001933 0.000000 7.009857 7.404739 8.590654 3.475915 2.185618 4.927726 4.665097 2.741102 4.127208 6.365684 9.464727 3.938756 1.096472 8.363281 10.660925 9.402277 3.452110 2.168580 10.786674 11.836135 11.891448 10.905232 5.628125 2.512687 4.838571 5.034995 0.000000 2.532578 4.668875 4.064725 7.170382 7.030406 4.779085 6.157016 5.818077 4.568031 3.949507 2.176289 8.549659 8.315505 2.723974 2.178696 1.095702 9.593820 9.489678 3.448847 3.432395 3.916003 2.757868 6.599011 6.051755 3.656294 8.881670 8.482321 0.000000 8.376078 7.484822 8.915336 3.454818 3.947176 5.900845 4.662345 5.382027 6.198729 7.132927 10.748007 2.164444 3.440155 9.341483 12.649831 11.244179 1.095281 2.190594 11.764861 13.507370 13.104264 13.349330 4.842638 6.004094 7.276936 2.501730 4.348543 10.622950 0.000000 4.095627 4.089959 2.659306 8.420909 9.014176 6.160706 7.017154 8.323765 6.943067 4.706960 2.177118 9.430452 10.446678 2.679916 3.951816 3.447013 10.771933 11.234616 1.094298 3.449957 2.187408 5.470412 6.748345 9.020521 6.596883 9.241272 11.011442 4.343008 11.574439 0.000000 8.598051 8.367582 9.724104 3.945993 3.453154 6.198640 5.373447 4.673087 5.899141 7.629323 11.084704 3.438300 2.165709 9.811722 12.609725 11.269422 2.190339 1.095446 12.291365 13.667288 13.521769 13.035633 6.007684 4.838669 6.830041 4.347868 2.501215 10.458001 2.512321 12.322235 0.000000 6.214878 7.558907 6.291753 11.161454 11.245412 8.698818 9.945975 10.115695 8.805366 7.489620 3.916467 12.441043 12.585016 5.373995 2.177618 3.429186 13.621997 13.688666 3.438961 1.096633 2.178103 2.759242 10.075203 10.392415 7.972550 12.554983 12.810214 4.340758 14.587725 4.353868 14.697220 0.000000 5.901489 6.484845 5.064510 10.645029 11.050459 8.259330 9.287146 10.158960 8.771301 6.857979 3.435402 11.758835 12.466862 4.646939 3.454168 3.915584 13.059766 13.386766 2.169437 2.178161 1.095234 4.733523 9.145594 10.682097 8.183551 11.657501 12.898369 5.011218 13.919919 2.521404 14.454949 2.503666 0.000000 5.558039 7.557844 6.711019 10.081011 9.785956 7.758346 9.137102 8.472331 7.374250 6.956672 4.322100 11.476898 10.961999 5.445684 2.175849 3.037738 12.452598 12.216768 4.871111 3.125219 4.380916 1.107176 9.590011 8.462482 6.361863 11.850021 10.956095 3.121394 13.501345 5.943193 13.118414 3.261816 5.225648 0.000000 6.225718 8.119416 7.134020 10.925944 10.691495 8.545760 9.918123 9.391017 8.246581 7.637033 4.626004 12.312329 11.899051 5.917952 2.180280 3.438653 13.331568 13.141282 4.893595 2.701344 4.102618 1.103720 10.306288 9.413776 7.244653 12.636999 11.918722 3.777789 14.372078 5.971556 14.061749 2.476759 4.795689 1.781342 0.000000 5.057162 7.174534 6.439861 9.456084 9.096855 7.169338 8.566943 7.754634 6.692676 6.461512 4.131747 10.869741 10.248346 5.123344 2.181390 2.739482 11.808284 11.525041 4.898438 3.411307 4.602725 1.104266 9.083027 7.704870 5.649622 11.290016 10.212414 2.560079 12.869710 5.970453 12.411577 3.722169 5.543924 1.780485 1.786806 0.000000 0.9311665 0.1040196 0.0936234 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= 235 235 235 236 236 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10339 LenP2D= 32820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.65D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -915.620862541162 -915.664108012355 -0.043245471193 -915.839903060818 -0.175795048463 -915.242790902496 0.597112158322 -915.853692255092 -0.610901352597 -915.916305612201 -0.062613357109 -915.917460098113 -0.001154485912 -915.917522245136 -0.000062147023 -915.917544587689 -0.000022342553 -915.917616060344 -0.000071472655 -915.917624233304 -0.000008172960 -915.917619770968 0.000004462336 -915.917625038009 -0.000005267041 -915.917625211208 -0.000000173198 -915.917625216000 -0.000000004793 -915.917625216163 -0.000000000162 -915.917625216186 -0.000000000024 -915.917625216203 -0.000000000016 -915.917625216 18 9.122381192599e+02 -5.175623599749e+03 1.824683097703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.14209899e-02 -1.67620997e+00 -2.32006613e-02 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 8 7 7 6 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 0.000214555 -0.007127954 0.000009685 -0.048572995 0.003629196 -0.000125512 0.048151630 0.007441384 0.000096668 0.003175881 0.017356818 -0.000044045 -0.002558481 -0.017455558 0.000048564 0.016491444 0.001709046 0.000013384 -0.016411939 0.009065673 -0.000038076 -0.012959623 -0.005923098 0.000004826 0.014758311 0.001254311 0.000003848 0.004909675 -0.004068115 0.000082775 -0.014201931 0.010737202 -0.000550885 0.014277248 0.007801203 -0.000010858 0.014777672 -0.008598884 0.000036450 -0.004003297 -0.005532628 0.000026664 -0.000072518 -0.004922547 0.001544320 -0.000983152 -0.003859130 0.000161452 -0.016264708 -0.003927771 -0.000004652 -0.016457357 0.006251148 -0.000029102 0.003312600 0.011179500 0.000021119 0.004875216 -0.003008868 0.000084038 0.006084838 0.010372148 -0.000508062 0.002079829 -0.012681690 0.000065288 0.001769277 0.000633448 -0.000001071 0.000091832 -0.004110552 0.000011247 0.000872038 -0.001376901 0.000004508 0.000064651 0.004145435 -0.000010086 -0.000522838 -0.004874363 0.000012479 -0.001861349 -0.002056710 0.000323859 -0.002956160 0.002993750 -0.000010705 -0.001701836 0.001128384 0.000096933 -0.003241577 -0.002566276 0.000003997 0.004098862 -0.002540528 0.000309270 0.002554561 0.002351354 0.000089553 -0.000186467 -0.002495833 -0.003789652 0.003970322 0.000374706 0.000737017 -0.003574217 -0.001297300 0.001334764 0.048572995 0.008996602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.926619339315 -915.926649049902 -0.000029710587 -915.926648572254 0.000000477648 -915.926649236542 -0.000000664288 -915.926649278296 -0.000000041754 -915.926649291914 -0.000000013618 -915.926649292962 -0.000000001047 -915.926649293014 -0.000000000052 -915.926649292984 0.000000000030 -915.926649293 9 9.113897631944e+02 -5.143938384888e+03 1.809395978503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V -18.852290 -14.034900 -14.034770 -10.004173 -10.003698 -9.941516 -9.939264 -9.929464 -9.928997 -9.928447 -9.921732 -9.921089 -9.919539 -9.918606 -9.917673 -9.917339 -9.917097 -9.916728 -9.916511 -9.915895 -9.915697 -9.900895 -1.063023 -0.904700 -0.814259 -0.801892 -0.781115 -0.754883 -0.717357 -0.710288 -0.696192 -0.688130 -0.664949 -0.631143 -0.612723 -0.598754 -0.570784 -0.559735 -0.549294 -0.534235 -0.525669 -0.482410 -0.473370 -0.471384 -0.455279 -0.438052 -0.435021 -0.422349 -0.417065 -0.410569 -0.396105 -0.384116 -0.383726 -0.382446 -0.379512 -0.374640 -0.373302 -0.363152 -0.348636 -0.340572 -0.337092 -0.320513 -0.314100 -0.312417 -0.309816 -0.303403 -0.302315 -0.279555 -0.266904 -0.265680 -0.240219 -0.230652 -0.228728 -0.217716 -0.200680 -0.101043 -0.080963 -0.063633 -0.046248 -0.027050 -0.009616 0.006917 0.057918 0.059601 0.066561 0.090753 0.095267 0.097861 0.099423 0.103318 0.111582 0.121934 0.124868 0.130139 0.130717 0.137005 0.148194 0.152246 0.153104 0.157274 0.169884 0.174536 0.182110 0.189117 0.192175 0.205203 0.208779 0.218495 0.222306 0.229432 0.237271 0.239803 0.244869 0.247124 0.251112 0.253020 0.262805 0.270074 0.277861 0.280709 0.283862 0.289154 0.294527 0.302772 0.309506 0.316755 0.330402 0.333383 0.338558 0.344087 0.344635 0.348176 0.352523 0.354102 0.358843 0.365287 0.368641 0.370442 0.374398 0.380037 0.384810 0.387629 0.394642 0.396076 0.397860 0.401445 0.405060 0.408249 0.415471 0.416372 0.419332 0.428931 0.438227 0.452445 0.453771 0.462792 0.472602 0.485310 0.495580 0.496172 0.507252 0.521842 0.527283 0.542609 0.545761 0.548474 0.556588 0.563418 0.574731 0.581270 0.616275 0.621475 0.626835 0.629320 0.649139 0.652625 0.669492 0.673113 0.685259 0.690979 0.709172 0.732330 0.756663 0.760654 0.767526 0.786802 0.803196 0.823797 0.839817 0.870781 0.883581 0.899098 0.921254 0.937298 0.947587 0.952517 0.968620 0.971755 0.974511 0.996641 1.010343 1.038944 1.044851 1.050486 1.064591 1.081556 1.100028 1.103960 1.129179 1.150716 1.160290 1.169319 1.200969 1.213910 1.244105 1.260908 1.273830 1.291678 1.304526 1.358546 1.392612 1.429920 1.455856 1.462129 1.541443 1.762103 22.252107 22.346783 22.449066 22.485368 22.508773 22.542201 22.558569 22.570339 22.611265 22.624051 22.636705 22.674551 22.680961 22.688352 22.696963 22.747217 22.754050 22.776537 22.784830 31.476344 31.543909 41.506331 29.114759 22.046745 22.046427 15.952311 15.952542 15.953395 15.953517 15.953913 15.953164 15.956205 15.954100 15.952955 15.954180 15.955718 15.953590 15.955180 15.954641 15.954879 15.955244 15.955081 15.954711 15.955983 2.294535 2.369840 1.598150 1.571256 1.668642 1.644316 1.587934 1.610435 1.623081 1.739425 1.666226 1.492314 1.759362 1.671628 1.573391 1.573705 1.342807 1.699842 1.735327 1.548989 1.178242 1.305831 1.276432 1.441624 1.477615 1.391712 1.502047 1.295780 1.469836 1.644113 1.321257 0.932539 1.642030 1.345699 1.326841 0.941887 1.184369 1.394760 1.034091 1.456438 1.537601 1.112573 1.418217 1.974151 1.411368 1.165355 1.985594 1.139798 1.225774 1.179715 2.224835 1.283937 1.362374 1.652490 1.545853 1.591202 1.399609 1.509934 1.669622 1.862225 1.817273 2.281415 2.550090 1.111378 1.429525 1.203771 1.576645 1.297617 1.170357 1.691769 1.150058 1.173325 1.182174 1.176304 1.516291 1.522531 1.310276 1.129160 1.404697 1.279577 1.687748 1.465078 1.466837 1.478697 1.244989 1.122697 1.345080 1.342174 1.385753 1.389420 1.567680 1.300507 1.261444 1.414914 1.293302 1.468186 1.731380 1.356115 1.336750 1.792391 1.417283 1.397241 1.590376 1.744731 1.443643 1.865221 1.953034 1.450585 1.562527 1.783113 1.747266 1.415154 1.753906 1.834207 1.756297 1.550058 2.043888 2.250402 2.158454 2.073094 1.500426 2.119048 1.577825 1.602310 1.826938 2.179616 2.071939 1.595759 2.183280 2.366922 2.274271 2.159173 1.608320 2.671439 1.679635 1.624344 1.906704 1.843612 1.967893 1.924310 1.554466 2.529740 1.766284 2.303017 1.898475 2.643708 2.096491 2.199836 2.883907 2.160625 2.958117 2.647301 2.618328 2.110441 2.968168 2.303899 2.252937 2.466701 2.538028 2.407520 2.174507 2.627743 1.969090 2.002645 2.306876 2.485307 2.475034 2.768393 3.090355 2.903866 2.851796 2.790494 2.949022 2.857383 2.931975 2.858660 2.774049 2.889546 2.780361 2.829257 2.789988 2.995976 2.762829 2.795724 2.827731 2.973821 2.679120 2.749282 2.650919 2.964434 2.967143 2.763319 2.815588 2.774404 2.670446 2.759914 3.479006 3.319718 2.975029 2.897736 2.902059 2.908464 4.068043 5.473501 57.412110 57.409249 57.410074 57.411987 57.409887 57.409623 57.400835 57.404109 57.402865 57.395672 57.403705 57.399170 57.397454 57.395797 57.398288 57.399842 57.387497 57.381976 57.379488 80.089100 80.044161 105.842896 9.113897631944D+02 PT2346.300S 2018-02-20T16:13:38.000+01:00 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 36 O N N C 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 -0.280006 -0.098166 -0.100434 0.365048 0.371616 0.357745 -0.566592 -0.406821 -0.385411 0.060569 0.340266 -0.412156 -0.408023 0.062105 0.476926 -0.519294 -0.243067 -0.238817 -0.383918 -0.414382 -0.210929 -0.827915 0.279205 0.243587 0.260518 0.248931 0.244550 0.263790 0.235715 0.274546 0.234469 0.242546 0.235197 0.240165 0.227880 0.230556 0.00000 -9.94152 -9.93926 -9.92946 -9.92900 -9.92845 -9.92173 -9.92109 -9.91954 -9.91861 -9.91767 -9.91734 -9.91710 -9.91673 -9.91651 -9.91590 -9.91570 -9.90090 -1.06302 -0.90470 -0.81426 -0.80189 -0.78111 -0.75488 -0.71736 -0.71029 -0.69619 -0.68813 -0.66495 -0.63114 -0.61272 -0.59875 -0.57078 -0.55973 -0.54929 -0.53424 -0.52567 -0.48241 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0.52728 0.54261 0.54576 0.54847 0.55659 0.56342 0.57473 0.58127 0.61628 0.62148 0.62683 0.62932 0.64914 0.65263 0.66949 0.67311 0.68526 0.69098 0.70917 0.73233 0.75666 0.76065 0.76753 0.78680 0.80320 0.82380 0.83982 0.87078 0.88358 0.89910 0.92125 0.93730 0.94759 0.95252 0.96862 0.97175 0.97451 0.99664 1.01034 1.03894 1.04485 1.05049 1.06459 1.08156 1.10003 1.10396 1.12918 1.15072 1.16029 1.16932 1.20097 1.21391 1.24411 1.26091 1.27383 1.29168 1.30453 1.35855 1.39261 1.42992 1.45586 1.46213 1.54144 1.76210 22.25211 22.34678 22.44907 22.48537 22.50877 22.54220 22.55857 22.57034 22.61126 22.62405 22.63671 22.67455 22.68096 22.68835 22.69696 22.74722 22.75405 22.77654 22.78483 31.47634 31.54391 41.50633 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 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5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.13244 0.85917 0.95827 0.90896 0.99462 1.19327 1.22095 0.17441 0.36849 0.45838 1.16009 0.82989 0.91323 0.82106 0.88034 1.05743 0.87872 0.08598 0.20749 0.29160 1.16010 0.82988 0.91348 0.82412 0.85974 1.07863 0.87689 0.06304 0.23180 0.29191 1.17435 0.81380 0.75377 0.45490 0.92663 0.91231 0.76999 -0.08529 -0.30891 0.21228 1.17437 0.81384 0.75688 0.44518 0.92663 0.91192 0.76410 -0.07056 -0.31159 0.20560 1.17429 0.81387 0.75023 0.46436 0.89412 0.92625 0.80731 -0.11679 -0.26606 0.22378 1.17435 0.81387 0.74961 0.61379 0.91534 0.95639 0.74267 0.14715 0.21437 0.22307 1.17437 0.81398 0.75131 0.55919 0.91956 0.93909 0.75620 0.06989 0.17747 0.24783 1.17437 0.81398 0.74899 0.57601 0.95086 0.90727 0.75694 0.13216 0.08903 0.24015 1.17450 0.81370 0.79287 0.33155 0.85185 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0.23156 0.51048 0.20848 0.51517 0.24487 0.51362 0.23032 0.51510 0.23845 0.51553 0.24336 0.51374 0.22951 0.51553 0.25214 0.51116 0.21324 0.51564 0.25322 0.51566 0.24824 0.51547 0.25193 0.50662 0.25415 0.51018 0.26385 0.50953 0.26141 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 36 O N N C 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 -0.268956 -0.125829 -0.129580 0.376186 0.383645 0.328649 -0.550605 -0.408889 -0.389759 0.094902 0.314040 -0.412374 -0.408742 0.098706 0.452835 -0.510704 -0.240834 -0.236646 -0.366146 -0.397275 -0.213286 -0.812699 0.281034 0.239957 0.256060 0.246443 0.241111 0.256754 0.232331 0.275599 0.231135 0.236092 0.232595 0.239227 0.225970 0.229056 0.00000 -5.37800919e-02 -1.61869928e+00 -1.70794867e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1367 -4.1143 -0.0434 4.1168 -88.4494 -122.3570 -134.2568 -5.6646 -0.2597 0.1072 26.5716 -7.3359 -19.2357 -5.6646 -0.2597 0.1072 0.2248 -24.7139 -1.4735 -16.2384 -10.5538 -0.8167 5.5028 9.2959 -0.2031 1.5643 -10943.2260 -1609.7762 -151.5818 38.6551 5.4564 77.1988 1.4089 -6.7208 4.6350 -2149.9671 -2463.4470 -310.2390 2.1841 -3.1294 21.6079 0 -915.9266493 7.4E-9 6.597E-5 19.7553696,-5.4540685,-14.3013012,-4.2114868,-0.1930844,0.0796879 C01 [X(C19H14N2O1)] -0.0537801 -1.6186993 -0.0170795 @ 0.000039111 -0.000072867 -0.000061962 0.000033196 -0.000050676 0.000225799 -0.000027956 -0.000042883 -0.000269904 -0.000077176 -0.000163330 -0.000004413 0.000043524 0.000175975 -0.000001815 -0.000034360 0.000084569 -0.000016590 0.000133141 0.000019076 0.000009767 0.000032029 -0.000043526 0.000002663 0.000025159 -0.000118236 0.000003821 -0.000193282 0.000105757 -0.000102190 0.000003417 0.000047335 0.000020718 -0.000033363 0.000044292 -0.000001147 -0.000071634 -0.000046545 0.000000908 0.000149038 0.000117742 0.000211025 -0.000002038 -0.000065222 0.000010140 -0.000020959 -0.000040990 0.000009619 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AuxInfo=1/0/N:22,18,17,21,20,13,12,19,8,9,16,7,15,5,4,11,6,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;s5;s6s8;s1s2s6;;s4;s5;s1s3s11;;s11s15;s12;s13s17;s11;s15;s19s20;s15;s7;s8;s9;s12;s13;s16;s17;s19;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000259800 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:22,18,17,21,20,13,12,19,8,9,16,7,15,5,4,11,6,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;s5;s6s8;s1s2s6;;s4;s5;s1s3s11;;s11s15;s12;s13s17;s11;s15;s19s20;s15;s7;s8;s9;s12;s13;s16;s17;s19;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19003.inp" -scrdir="/scratch/" chk=000259800-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259800 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 16 14 14 12 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 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 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 0 2 2 0 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 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 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| 0.000270 0.000068 0.174852 0.028884 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.460214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.2259623181 248 584 248 75 75 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 36 36 36 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 0 272.2160999999998 AuxInfo=1/0/N:22,18,17,21,20,13,12,19,8,9,16,7,15,5,4,11,6,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;s5;s6s8;s1s2s6;;s4;s5;s1s3s11;;s11s15;s12;s13s17;s11;s15;s19s20;s15;s7;s8;s9;s12;s13;s16;s17;s19;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282687 0.000000 2.282605 1.432326 0.000000 4.947332 4.423317 5.795523 0.000000 5.164162 5.259504 6.504775 1.451052 0.000000 2.484808 2.526135 3.664942 2.462678 2.856049 0.000000 3.761536 2.996399 4.378603 1.427583 2.483635 1.405305 0.000000 4.280478 4.972912 6.009551 2.483600 1.435158 2.452728 2.839018 0.000000 2.888627 3.795184 4.698574 2.854047 2.462391 1.438420 2.462456 1.391894 0.000000 1.420090 1.341195 2.231378 3.788530 4.312669 1.456626 2.470899 3.785277 2.515299 0.000000 2.489576 3.665719 2.524847 7.369716 7.653738 4.926637 6.086712 6.724506 5.338495 3.615961 0.000000 6.238702 5.345914 6.771736 1.435804 2.487397 3.783906 2.501253 3.790914 4.289577 4.972003 8.587920 0.000000 6.570677 6.663538 7.930963 2.485007 1.432575 4.288339 3.785281 2.510901 3.780951 5.744891 9.058315 2.842284 0.000000 1.420876 2.231920 1.341086 6.008440 6.428190 3.613625 4.681438 5.655822 4.269683 2.221282 1.457672 7.177522 7.854542 0.000000 4.311102 6.030146 4.986300 9.198686 9.168191 6.752178 8.070750 7.988552 6.710863 5.683335 2.466105 10.532993 10.477492 3.804041 0.000000 2.896039 4.693683 3.781936 7.796356 7.818796 5.344003 6.656096 6.693310 5.376234 4.273164 1.419770 9.121891 9.156149 2.505878 1.415067 0.000000 7.407986 6.701536 8.118191 2.460658 2.851985 4.923317 3.772909 4.286759 5.127578 6.221651 9.821606 1.396061 2.454868 8.442127 11.648901 10.250822 0.000000 7.551318 7.272218 8.631058 2.850624 2.459359 5.127447 4.278026 3.782929 4.921718 6.548541 10.032425 2.453034 1.397477 8.740695 11.623819 10.266350 1.432269 0.000000 3.776836 4.377681 2.992287 8.475944 8.898327 6.093575 7.122766 8.055431 6.663698 4.688579 1.422206 9.601753 10.320120 2.479968 2.857672 2.461244 10.894360 11.220610 0.000000 5.142228 6.466364 5.215754 10.089192 10.214145 7.626963 8.859673 9.121904 7.790057 6.399224 2.819851 11.357095 11.570563 4.277419 1.419151 2.434776 12.549730 12.647787 2.449454 0.000000 4.930488 5.770802 4.397391 9.769953 10.094488 7.346936 8.447095 9.150371 7.769642 5.986941 2.441212 10.939832 11.499360 3.766742 2.466104 2.820385 12.208521 12.465112 1.406828 1.415201 0.000000 5.248533 7.222776 6.322717 9.904211 9.661204 7.534265 8.914752 8.362676 7.214654 6.667307 3.858871 11.296100 10.872758 5.054784 1.518803 2.549487 12.305982 12.112478 4.376289 2.556630 3.860305 0.000000 4.086144 2.664709 4.095891 2.192338 3.480830 2.162401 1.095655 3.934532 3.452028 2.672242 6.160710 2.745707 4.673176 4.706061 8.344494 6.939242 4.135276 4.930046 7.020769 8.978850 8.398876 9.333735 0.000000 4.925951 5.927733 6.854883 3.474318 2.186560 3.448999 3.935206 1.096189 2.159523 4.672117 7.260595 4.669714 2.740157 6.341383 8.225458 7.024002 4.926628 4.131082 8.643073 9.454369 9.636446 8.402645 5.030718 0.000000 2.522163 4.070186 4.665175 3.947881 3.457985 2.190385 3.444843 2.166001 1.094017 2.729616 4.766613 5.383515 4.673672 3.938958 5.831387 4.565591 6.198802 5.901529 6.159389 7.000258 7.137885 6.212234 4.342452 2.498985 0.000000 6.446624 5.173005 6.599850 2.187330 3.477273 4.128088 2.728448 4.667288 4.927205 5.080527 8.649464 1.096243 3.938523 7.201606 10.753805 9.339534 2.168341 3.451132 9.535733 11.460389 10.912599 11.639126 2.514965 5.623356 6.001933 0.000000 7.009857 7.404739 8.590654 3.475916 2.185618 4.927726 4.665098 2.741102 4.127208 6.365684 9.464727 3.938756 1.096473 8.363282 10.660925 9.402277 3.452110 2.168581 10.786675 11.836136 11.891448 10.905232 5.628125 2.512687 4.838571 5.034996 0.000000 2.532578 4.668875 4.064725 7.170382 7.030406 4.779084 6.157015 5.818077 4.568031 3.949507 2.176290 8.549659 8.315505 2.723974 2.178697 1.095702 9.593819 9.489677 3.448849 3.432395 3.916004 2.757868 6.599011 6.051755 3.656294 8.881670 8.482320 0.000000 8.376078 7.484823 8.915336 3.454818 3.947176 5.900845 4.662346 5.382027 6.198728 7.132928 10.748007 2.164444 3.440154 9.341483 12.649830 11.244179 1.095281 2.190593 11.764862 13.507370 13.104264 13.349330 4.842638 6.004094 7.276935 2.501730 4.348543 10.622950 0.000000 4.095627 4.089959 2.659307 8.420909 9.014176 6.160706 7.017154 8.323765 6.943067 4.706959 2.177118 9.430452 10.446678 2.679916 3.951816 3.447013 10.771933 11.234616 1.094297 3.449956 2.187407 5.470412 6.748344 9.020520 6.596883 9.241272 11.011442 4.343008 11.574439 0.000000 8.598051 8.367583 9.724104 3.945992 3.453154 6.198640 5.373448 4.673087 5.899141 7.629324 11.084704 3.438300 2.165709 9.811722 12.609725 11.269422 2.190338 1.095446 12.291366 13.667288 13.521769 13.035633 6.007684 4.838670 6.830041 4.347868 2.501215 10.458001 2.512321 12.322235 0.000000 6.214877 7.558907 6.291753 11.161454 11.245412 8.698817 9.945974 10.115695 8.805366 7.489619 3.916466 12.441043 12.585016 5.373994 2.177618 3.429186 13.621997 13.688666 3.438960 1.096633 2.178103 2.759242 10.075203 10.392415 7.972551 12.554983 12.810213 4.340758 14.587724 4.353867 14.697220 0.000000 5.901489 6.484845 5.064510 10.645029 11.050459 8.259330 9.287146 10.158960 8.771300 6.857978 3.435401 11.758835 12.466862 4.646938 3.454168 3.915584 13.059766 13.386766 2.169436 2.178160 1.095233 4.733523 9.145593 10.682097 8.183551 11.657501 12.898368 5.011218 13.919919 2.521404 14.454948 2.503665 0.000000 5.558039 7.557844 6.711020 10.081012 9.785956 7.758346 9.137101 8.472332 7.374250 6.956671 4.322099 11.476899 10.961999 5.445684 2.175848 3.037737 12.452598 12.216768 4.871111 3.125219 4.380916 1.107176 9.590011 8.462481 6.361863 11.850021 10.956095 3.121394 13.501344 5.943193 13.118414 3.261815 5.225648 0.000000 6.225718 8.119416 7.134020 10.925944 10.691495 8.545759 9.918123 9.391017 8.246581 7.637032 4.626003 12.312329 11.899051 5.917951 2.180279 3.438652 13.331568 13.141281 4.893595 2.701344 4.102618 1.103719 10.306288 9.413775 7.244653 12.636998 11.918721 3.777788 14.372077 5.971556 14.061748 2.476759 4.795689 1.781341 0.000000 5.057162 7.174534 6.439862 9.456085 9.096855 7.169338 8.566943 7.754634 6.692676 6.461512 4.131747 10.869741 10.248346 5.123344 2.181390 2.739483 11.808284 11.525041 4.898439 3.411308 4.602725 1.104266 9.083027 7.704870 5.649622 11.290017 10.212414 2.560079 12.869710 5.970453 12.411577 3.722169 5.543924 1.780484 1.786805 0.000000 C19H14N2O 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 0 272.2160999999998 AuxInfo=1/0/N:22,18,17,21,20,13,12,19,8,9,16,7,15,5,4,11,6,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;s5;s6s8;s1s2s6;;s4;s5;s1s3s11;;s11s15;s12;s13s17;s11;s15;s19s20;s15;s7;s8;s9;s12;s13;s16;s17;s19;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9311664 0.1040196 0.0936234 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= 12880 NPrTT= 66934 LenC2= 10339 LenP2D= 32820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.65D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -915.650145366083 -915.690433785085 -0.040288419002 -915.850418980969 -0.159985195884 -915.290006265549 0.560412715420 -915.867287620220 -0.577281354671 -915.924708286499 -0.057420666279 -915.926435613636 -0.001727327137 -915.926562966089 -0.000127352453 -915.926581332857 -0.000018366768 -915.926666067348 -0.000084734491 -915.926670970809 -0.000004903462 -915.926666992517 0.000003978292 -915.926672800184 -0.000005807667 -915.926673005467 -0.000000205283 -915.926673017991 -0.000000012524 -915.926673018574 -0.000000000583 -915.926673018606 -0.000000000033 -915.926673018641 -0.000000000035 -915.926673019 18 9.113896274404e+02 -5.143938094413e+03 1.809395831636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.43D+03 2.72D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.29D+02 2.99D+00. 108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.21D+00 1.04D-01. 108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 7.25D-04 2.05D-03. 88 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.50D-07 4.15D-05. 16 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.42D-11 2.77D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.06D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 480.788 -0.066 226.732 -0.113 0.189 88.891 843.477 5.760 522.527 -0.741 -0.228 136.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3364.200S 2018-02-20T16:27:47.000+01:00 -18.85229 -14.03490 -14.03477 -10.00417 -10.00370 -9.94152 -9.93927 -9.92947 -9.92900 -9.92845 -9.92173 -9.92109 -9.91954 -9.91861 -9.91768 -9.91734 -9.91710 -9.91673 -9.91651 -9.91590 -9.91570 -9.90090 -1.06302 -0.90470 -0.81426 -0.80189 -0.78112 -0.75488 -0.71736 -0.71029 -0.69619 -0.68813 -0.66495 -0.63114 -0.61272 -0.59875 -0.57078 -0.55974 -0.54929 -0.53424 -0.52567 -0.48241 -0.47337 -0.47139 -0.45528 -0.43805 -0.43502 -0.42235 -0.41707 -0.41057 -0.39611 -0.38412 -0.38373 -0.38245 -0.37951 -0.37464 -0.37330 -0.36315 -0.34864 -0.34057 -0.33709 -0.32051 -0.31410 -0.31242 -0.30982 -0.30340 -0.30232 -0.27956 -0.26690 -0.26568 -0.24022 -0.23065 -0.22873 -0.21772 -0.20068 -0.10104 -0.08096 -0.06363 -0.04625 -0.02705 -0.00962 0.00692 0.05792 0.05960 0.06656 0.09075 0.09526 0.09786 0.09942 0.10332 0.11158 0.12193 0.12487 0.13014 0.13072 0.13700 0.14819 0.15224 0.15310 0.15727 0.16988 0.17453 0.18211 0.18912 0.19217 0.20520 0.20878 0.21849 0.22230 0.22943 0.23727 0.23980 0.24486 0.24713 0.25111 0.25301 0.26281 0.27007 0.27786 0.28070 0.28386 0.28915 0.29453 0.30276 0.30950 0.31675 0.33040 0.33338 0.33855 0.34409 0.34463 0.34817 0.35252 0.35410 0.35884 0.36527 0.36864 0.37044 0.37440 0.38003 0.38480 0.38762 0.39465 0.39607 0.39786 0.40144 0.40505 0.40825 0.41546 0.41637 0.41933 0.42893 0.43822 0.45244 0.45377 0.46279 0.47260 0.48531 0.49557 0.49617 0.50725 0.52183 0.52728 0.54261 0.54576 0.54847 0.55659 0.56341 0.57473 0.58127 0.61627 0.62147 0.62683 0.62932 0.64914 0.65263 0.66949 0.67312 0.68525 0.69098 0.70916 0.73233 0.75666 0.76066 0.76753 0.78681 0.80320 0.82379 0.83981 0.87078 0.88358 0.89910 0.92125 0.93729 0.94759 0.95253 0.96862 0.97176 0.97452 0.99665 1.01035 1.03895 1.04485 1.05049 1.06459 1.08155 1.10003 1.10397 1.12919 1.15072 1.16029 1.16931 1.20097 1.21391 1.24411 1.26091 1.27383 1.29168 1.30453 1.35855 1.39262 1.42992 1.45585 1.46213 1.54145 1.76210 22.25211 22.34678 22.44907 22.48537 22.50877 22.54220 22.55857 22.57034 22.61126 22.62405 22.63670 22.67455 22.68096 22.68835 22.69696 22.74722 22.75405 22.77653 22.78483 31.47634 31.54391 41.50633 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 36 O N N C 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 -0.268945 -0.125827 -0.129577 0.376188 0.383616 0.328623 -0.550599 -0.408877 -0.389771 0.094916 0.314019 -0.412368 -0.408735 0.098701 0.452814 -0.510712 -0.240840 -0.236639 -0.366137 -0.397279 -0.213290 -0.812678 0.281035 0.239958 0.256069 0.246444 0.241112 0.256754 0.232336 0.275605 0.231134 0.236098 0.232601 0.239229 0.225969 0.229053 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 21 22 O N N C C C C C C C C C C C C C C C C C C C -0.268945 -0.125827 -0.129577 0.376188 0.383616 0.328623 -0.269563 -0.168919 -0.133702 0.094916 0.314019 -0.165924 -0.167623 0.098701 0.452814 -0.253958 -0.008504 -0.005505 -0.090532 -0.161181 0.019311 -0.118426 0.00000 -2.13343732e-02 1.61943221e+00 2.01146439e-02 4.80787750e+02 -6.62332019e-02 2.26732290e+02 -1.13275168e-01 1.88656291e-01 8.88908731e+01 -7.5338 -0.0005 -0.0004 0.0008 3.7565 5.6706 13.0439 22.6771 31.3234 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2215 22.3656 31.3088 45.3245 74.9675 96.3961 119.9670 170.4547 184.4922 204.6951 208.7665 265.6195 285.2218 332.5994 338.2981 377.0272 402.7842 433.0079 436.4616 479.7529 505.9136 510.8822 515.3864 527.3111 538.8357 589.9934 635.0774 640.0113 672.6359 674.6100 697.5146 710.8316 757.2462 763.0839 790.6144 808.7037 828.2405 837.6909 838.3161 883.0680 887.2717 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