Gaussian 09 GINC-KIMIK2063 CBGUSER 000207433 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:11,17,15,16,13,14,7,6,10,12,8,9,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s5;s10;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21132.inp" -scrdir="/scratch/" chk=000207433.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 000207433 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 4 10 8 9 6 9 8 9 11 7 18 19 8 20 21 12 22 23 24 25 26 13 14 15 27 16 28 17 29 17 30 31 1.4133 1.4794 1.2115 1.2109 1.4969 1.4592 1.4248 1.4314 1.4896 1.5255 1.1138 1.1156 1.5118 1.113 1.1159 1.501 1.1084 1.1015 1.1045 1.1056 1.1029 1.403 1.4025 1.3973 1.091 1.3976 1.0884 1.3986 1.0889 1.399 1.0887 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 6 8 8 9 4 4 4 7 7 18 6 6 6 8 8 20 2 2 5 3 3 4 1 1 1 12 12 22 5 5 5 24 24 25 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 6 9 9 9 11 11 7 18 19 18 19 19 8 20 21 20 21 21 5 7 7 4 5 5 12 22 23 22 23 23 24 25 26 25 26 26 13 14 14 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 109.441 105.1736 109.5081 116.2865 124.9541 118.2505 116.7772 108.4434 112.0693 107.1412 111.5694 111.0658 106.475 113.6636 110.2628 110.5443 109.0185 107.9373 105.0279 120.2188 123.7224 116.0456 122.4638 121.4443 115.7563 102.1142 107.9969 109.1127 112.7414 114.3087 110.0657 110.3236 110.0253 110.4254 109.0606 108.3622 108.5968 119.6184 120.3885 119.9925 119.913 119.6271 120.459 119.8123 120.3059 119.8817 120.0953 119.8647 120.04 120.1892 119.8547 119.9559 119.9942 120.0143 119.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 1 1 1 9 9 9 1 1 6 6 9 9 11 11 8 8 11 11 8 8 8 9 9 9 4 4 4 18 18 18 19 19 19 6 6 20 20 21 21 1 1 22 22 23 23 10 10 14 14 10 10 13 13 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 10 10 10 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 9 12 22 23 7 18 19 7 18 19 3 5 3 5 2 7 2 7 3 4 3 4 24 25 26 24 25 26 8 20 21 8 20 21 8 20 21 2 5 2 5 2 5 13 14 13 14 13 14 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 142.8825 -91.4641 -175.9294 65.029 -54.5991 175.8084 52.209 -64.233 54.4853 -69.1142 174.4439 36.8281 -149.7398 155.8211 -30.7468 177.6481 -3.6214 -3.9584 174.772 177.4441 3.9392 -0.9707 -174.4756 145.9579 25.5834 -94.2797 -35.517 -155.8915 84.2454 -52.5436 -175.2978 69.0111 71.3554 -51.3988 -167.0899 -170.0206 67.2252 -48.4659 -152.4487 28.8703 -29.0131 152.3058 84.5557 -94.1254 -62.0151 118.2641 53.6181 -126.1027 -179.6877 0.5915 -179.4324 0.9151 0.2896 -179.363 179.0552 -0.8644 -0.6645 179.4159 0.1968 -179.8965 179.8464 -0.2469 0.5552 -179.6093 -179.5249 0.3107 -0.3074 179.7392 179.786 -0.1674 -0.0701 179.8834 -179.9055 0.048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7491 LenP2D= 24574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.91D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00299 0.00393 0.00714 0.00856 0.00924 0.01142 0.01281 0.01524 0.01825 0.02058 0.02088 0.02100 0.02105 0.02110 0.02113 0.02116 0.02128 0.02739 0.03615 0.04351 0.04880 0.05474 0.05999 0.06842 0.07043 0.07364 0.07450 0.08686 0.09079 0.09486 0.11077 0.11893 0.13611 0.15517 0.15837 0.15929 0.15997 0.16001 0.16002 0.16007 0.16875 0.19013 0.19871 0.21898 0.22000 0.22035 0.22519 0.23342 0.24037 0.24894 0.24980 0.25680 0.27345 0.28713 0.29830 0.30918 0.31374 0.31713 0.31996 0.32168 0.32240 0.32300 0.32722 0.32950 0.33133 0.33146 0.33369 0.33651 0.34074 0.34306 0.34714 0.34949 0.34972 0.34996 0.35261 0.39004 0.41593 0.41687 0.43817 0.45184 0.45771 0.45902 0.47075 0.49026 0.89256 0.99767 RFO step: Lambda=-5.50568962D-08. 1 2 3 0.00243677 0.00000308 0.00000000 0.00000211 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.75529 2.85890 2.38268 2.38218 2.78481 2.65136 2.67509 2.71393 2.80263 2.90418 2.09707 2.08191 2.88567 2.08201 2.09227 2.84937 2.08549 2.09043 2.08192 2.07816 2.08241 2.68245 2.67588 2.66630 2.07136 2.67189 2.07320 2.67612 2.07056 2.67141 2.07055 2.07101 1.91667 1.95758 1.99146 2.11773 2.18527 2.07845 2.01809 1.88192 1.93283 1.88374 1.94129 1.93665 1.88693 1.96896 1.93642 1.92038 1.87825 1.87952 1.87695 2.12599 2.13888 2.01769 2.16068 2.11399 2.00761 1.85093 1.86969 1.89785 1.94918 1.96490 1.92657 1.92185 1.87211 1.92215 1.92811 1.89179 1.92810 2.08265 2.11546 2.08508 2.09737 2.07598 2.10979 2.10098 2.08930 2.09290 2.09696 2.09287 2.09336 2.09338 2.09438 2.09542 2.09256 2.09571 2.09492 2.25065 -1.53877 2.89541 0.81151 -1.27069 -2.96973 1.18585 -0.87646 0.87279 -1.25482 2.96606 0.36001 -2.82715 2.78831 -0.39885 -3.12019 -0.01564 -0.03767 3.06688 3.02636 -0.07100 -0.05798 3.12784 2.14056 0.04171 -2.05732 -1.05455 3.12978 1.03075 -0.88973 -2.99873 1.20951 1.23263 -0.87637 -2.95131 -2.94926 1.22494 -0.85001 -2.66193 0.51701 -0.52008 2.65886 1.49873 -1.60552 -1.19250 1.95132 0.83846 -2.30090 3.01732 -0.12205 -3.13725 0.01313 0.00215 -3.13065 3.13102 -0.01019 -0.00834 3.13363 0.00463 -3.14005 3.13725 -0.00742 0.00775 -3.13658 -3.13423 0.00463 -0.00525 3.13703 3.13943 -0.00148 -0.00092 3.13999 -3.13978 0.00113 -0.00003 -0.00002 0.00014 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 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 0.00008 -0.00032 -0.00006 -0.00014 0.00000 0.00007 -0.00003 0.00020 -0.00004 -0.00004 0.00000 0.00000 0.00006 0.00002 -0.00002 0.00010 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00009 0.00001 -0.00008 -0.00007 -0.00001 0.00008 -0.00011 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00009 -0.00008 0.00015 -0.00009 -0.00003 -0.00005 0.00006 -0.00015 0.00009 0.00020 -0.00010 -0.00011 0.00015 0.00019 0.00011 -0.00013 -0.00017 -0.00011 0.00015 0.00001 -0.00001 -0.00010 -0.00001 -0.00004 -0.00006 -0.00003 0.00009 -0.00007 -0.00005 0.00012 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0.00010 -0.00012 -0.00005 0.00000 0.00003 -0.00003 0.00004 -0.00006 -0.00006 0.00006 -0.00002 0.00003 0.00010 -0.00003 0.00011 -0.00004 -0.00011 -0.00004 -0.00002 0.00002 0.00000 -0.00017 0.00011 0.00006 0.00009 -0.00001 0.00005 0.00004 -0.00004 -0.00013 -0.00003 -0.00016 0.00005 0.00006 -0.00001 0.00009 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00006 -0.00005 -0.00014 -0.00002 -0.00017 -0.00023 -0.00020 -0.00002 -0.00008 -0.00005 -0.00012 -0.00005 -0.00019 -0.00012 0.00028 0.00031 0.00017 0.00021 0.00003 -0.00003 0.00013 0.00007 -0.00018 -0.00015 -0.00018 -0.00028 -0.00024 -0.00028 0.00026 0.00026 0.00026 0.00025 0.00025 0.00025 0.00032 0.00032 0.00032 -0.00038 -0.00041 -0.00037 -0.00041 -0.00050 -0.00054 0.00170 0.00187 0.00177 0.00193 0.00160 0.00177 0.00013 0.00006 -0.00004 -0.00010 -0.00019 -0.00016 -0.00002 0.00000 0.00005 -0.00001 0.00012 0.00006 0.00006 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00005 0.00006 -0.00005 -0.00006 0.00002 0.00001 0.00006 -0.00039 0.00010 -0.00009 -0.00001 0.00001 -0.00002 0.00009 -0.00005 -0.00007 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00011 0.00004 0.00005 0.00003 0.00000 -0.00001 0.00006 -0.00005 -0.00002 -0.00001 0.00005 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00012 0.00011 -0.00019 -0.00012 -0.00001 0.00011 -0.00015 0.00007 -0.00004 -0.00007 0.00002 -0.00002 0.00003 0.00019 -0.00010 0.00026 -0.00014 -0.00014 -0.00009 0.00004 -0.00013 0.00009 0.00003 0.00001 -0.00005 0.00025 0.00019 0.00016 -0.00009 -0.00021 -0.00024 0.00012 -0.00015 0.00004 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00006 -0.00007 0.00013 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00054 -0.00086 -0.00150 -0.00162 -0.00153 0.00003 -0.00001 0.00001 0.00039 0.00035 0.00037 -0.00006 -0.00024 -0.00032 -0.00049 0.00149 0.00137 0.00060 0.00048 -0.00059 -0.00042 0.00027 0.00043 -0.00262 -0.00256 -0.00255 -0.00343 -0.00336 -0.00335 0.00054 0.00065 0.00067 0.00054 0.00066 0.00067 0.00059 0.00070 0.00072 -0.00148 -0.00136 -0.00158 -0.00146 -0.00183 -0.00171 0.00298 0.00328 0.00330 0.00360 0.00275 0.00305 0.00027 0.00021 -0.00003 -0.00008 -0.00034 -0.00036 -0.00004 -0.00006 0.00005 -0.00001 0.00011 0.00005 0.00008 0.00000 0.00009 0.00001 -0.00002 -0.00001 0.00004 0.00005 -0.00005 -0.00006 0.00003 0.00002 2.75535 2.85851 2.38278 2.38209 2.78481 2.65138 2.67506 2.71402 2.80258 2.90411 2.09706 2.08189 2.88569 2.08203 2.09226 2.84948 2.08553 2.09048 2.08195 2.07817 2.08240 2.68251 2.67583 2.66628 2.07135 2.67194 2.07321 2.67614 2.07057 2.67138 2.07056 2.07102 1.91679 1.95769 1.99126 2.11761 2.18526 2.07856 2.01794 1.88199 1.93278 1.88368 1.94131 1.93663 1.88697 1.96916 1.93632 1.92064 1.87811 1.87938 1.87685 2.12603 2.13875 2.01778 2.16071 2.11400 2.00756 1.85117 1.86987 1.89800 1.94909 1.96469 1.92633 1.92197 1.87196 1.92218 1.92807 1.89177 1.92815 2.08262 2.11542 2.08513 2.09731 2.07591 2.10993 2.10096 2.08933 2.09290 2.09698 2.09288 2.09332 2.09337 2.09439 2.09542 2.09258 2.09571 2.09490 2.25010 -1.53962 2.89391 0.80989 -1.27222 -2.96969 1.18584 -0.87644 0.87318 -1.25447 2.96643 0.35994 -2.82739 2.78800 -0.39934 -3.11870 -0.01427 -0.03707 3.06736 3.02577 -0.07142 -0.05771 3.12828 2.13794 0.03915 -2.05986 -1.05798 3.12641 1.02740 -0.88920 -2.99807 1.21018 1.23317 -0.87571 -2.95064 -2.94867 1.22564 -0.84930 -2.66341 0.51565 -0.52166 2.65740 1.49690 -1.60723 -1.18953 1.95460 0.84176 -2.29730 3.02007 -0.11900 -3.13698 0.01334 0.00212 -3.13074 3.13068 -0.01055 -0.00838 3.13358 0.00468 -3.14006 3.13737 -0.00737 0.00782 -3.13658 -3.13414 0.00464 -0.00527 3.13702 3.13947 -0.00143 -0.00097 3.13993 -3.13974 0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000014 0.009559 0.002437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.035754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 4 10 8 9 6 9 8 9 11 7 18 19 8 20 21 12 22 23 24 25 26 13 14 15 27 16 28 17 29 17 30 31 1.458 1.5129 1.2609 1.2606 1.4737 1.403 1.4156 1.4361 1.4831 1.5368 1.1097 1.1017 1.527 1.1018 1.1072 1.5078 1.1036 1.1062 1.1017 1.0997 1.102 1.4195 1.416 1.4109 1.0961 1.4139 1.0971 1.4161 1.0957 1.4136 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 1 1 6 8 8 9 4 4 4 7 7 18 6 6 6 8 8 20 2 2 5 3 3 4 1 1 1 12 12 22 5 5 5 24 24 25 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 6 9 9 9 11 11 7 18 19 18 19 19 8 20 21 20 21 21 5 7 7 4 5 5 12 22 23 22 23 23 24 25 26 25 26 26 13 14 14 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 109.817 112.1611 114.1021 121.3371 125.2068 119.0862 115.6279 107.8261 110.7428 107.9305 111.2276 110.9619 108.1132 112.8132 110.9488 110.0296 107.6157 107.6886 107.5412 121.8105 122.5487 115.6051 123.7977 121.1225 115.0275 106.0504 107.1251 108.7386 111.6799 112.5807 110.3845 110.1139 107.2641 110.1309 110.4723 108.3916 110.4722 119.327 121.2069 119.466 120.1706 118.9452 120.8822 120.3774 119.7082 119.9145 120.1469 119.9124 119.9405 119.9419 119.9994 120.0585 119.8949 120.0752 120.0299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 4 4 4 1 1 1 9 9 9 1 1 6 6 9 9 11 11 8 8 11 11 8 8 8 9 9 9 4 4 4 18 18 18 19 19 19 6 6 20 20 21 21 1 1 22 22 23 23 10 10 14 14 10 10 13 13 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 10 10 10 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 9 12 22 23 7 18 19 7 18 19 3 5 3 5 2 7 2 7 3 4 3 4 24 25 26 24 25 26 8 20 21 8 20 21 8 20 21 2 5 2 5 2 5 13 14 13 14 13 14 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 128.9525 -88.1649 165.8948 46.4961 -72.8052 -170.1528 67.9444 -50.2173 50.007 -71.8958 169.9425 20.6269 -161.9839 159.7586 -22.8523 -178.7738 -0.8964 -2.1581 175.7193 173.3977 -4.0679 -3.3222 179.2122 122.6453 2.3897 -117.8755 -60.4213 179.3231 59.0579 -50.9781 -171.8143 69.2999 70.6243 -50.212 -169.0978 -168.98 70.1837 -48.7021 -152.5173 29.6225 -29.7984 152.3415 85.8709 -91.9893 -68.3253 111.8023 48.0403 -131.832 172.8797 -6.9927 -179.7514 0.7523 0.1232 -179.3731 179.3942 -0.5838 -0.478 179.544 0.265 -179.9118 179.7515 -0.4254 0.4438 -179.7128 -179.5782 0.2652 -0.3008 179.7383 179.8761 -0.0848 -0.0527 179.9082 -179.896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:11,17,15,16,13,14,7,6,10,12,8,9,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s5;s10;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.361596 0.000000 2.702169 4.595059 0.000000 1.413336 4.097780 2.343538 0.000000 3.594715 2.288114 2.307224 2.448092 0.000000 2.312124 3.645010 3.609886 1.496949 2.831839 0.000000 3.662336 2.405652 4.124560 2.452151 2.491435 1.525532 0.000000 4.166000 1.211540 3.623772 2.886700 1.424793 2.542482 1.511820 0.000000 2.346076 3.615999 1.210866 1.459173 1.431358 2.510921 2.915643 2.532910 0.000000 1.479444 6.415706 3.044657 2.361813 4.488437 3.539332 4.739606 5.213070 3.108480 0.000000 4.799161 2.753631 2.750257 3.803075 1.489588 4.308727 3.862780 2.501608 2.487730 5.536925 0.000000 2.318166 7.645275 4.140175 3.600234 5.725130 4.522659 5.904249 6.445234 4.332062 1.501022 6.732053 0.000000 2.863354 7.983302 4.234769 4.209836 5.982242 5.094901 6.496074 6.835500 4.620483 2.510605 6.813103 1.403014 0.000000 3.401267 8.680948 5.449556 4.598531 6.898146 5.331652 6.721264 7.471341 5.541466 2.519897 7.994287 1.402489 2.429545 0.000000 4.146057 9.266952 5.588234 5.534145 7.318029 6.277478 7.733940 8.132695 5.985274 3.795475 8.126761 2.424108 1.397331 2.800935 0.000000 4.534882 9.875074 6.553862 5.836055 8.083196 6.473822 7.926503 8.674755 6.720566 3.800910 9.137612 2.422622 2.798687 1.397564 2.422723 0.000000 4.835939 10.138903 6.613666 6.229922 8.267076 6.885493 8.376172 8.968273 6.909625 4.299285 9.197420 2.798338 2.422547 2.424165 1.398644 1.398958 0.000000 2.534449 3.893788 3.887270 2.175848 3.160624 1.113801 2.194790 2.921287 2.894164 3.968810 4.515605 4.679206 4.979887 5.549016 6.049059 6.528244 6.747495 0.000000 2.560060 4.544149 4.432552 2.114209 3.881514 1.115624 2.189827 3.501210 3.425644 3.569111 5.369110 4.412004 5.184993 4.942078 6.263863 6.068673 6.651242 1.786045 0.000000 4.477848 2.599244 5.136926 3.427643 3.373739 2.177669 1.113049 2.149696 3.928415 5.650594 4.626054 6.694228 7.247424 7.431271 8.403617 8.566033 9.004743 2.489623 2.584159 0.000000 4.064122 2.886316 4.500688 2.785856 3.019460 2.183409 1.115895 2.137745 3.359068 4.862142 4.313536 6.138420 6.922061 6.829927 8.189150 8.114171 8.721016 3.112520 2.471199 1.768671 0.000000 2.104902 6.372919 2.411634 2.637419 4.254592 4.051769 5.048919 5.220377 2.854430 1.108404 5.057806 2.183561 2.816575 3.306079 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13256 0.85906 0.96196 0.95498 0.86957 1.39360 1.10043 0.15807 0.46900 0.34092 1.13244 0.85923 0.97340 0.83342 1.07485 1.31471 1.02175 0.20322 0.43214 0.35145 1.13243 0.85924 0.97125 0.83775 1.24984 1.12502 1.04174 0.37666 0.26439 0.35427 1.15963 0.83048 0.86306 0.77699 0.80208 0.97568 1.15633 0.03702 0.12396 0.35085 1.15928 0.83095 0.82841 0.71617 0.95900 0.97523 1.13113 0.09292 0.12107 0.41743 1.17433 0.81421 0.73477 0.63142 0.87796 0.87190 0.88034 0.08345 0.16066 0.16239 1.17420 0.81420 0.72450 0.64809 0.87348 0.88915 0.94143 0.05359 0.15145 0.21992 1.17452 0.81409 0.79589 0.23491 0.87410 0.88343 0.74130 0.05340 0.08135 0.14875 1.17446 0.81426 0.79773 0.15922 0.85169 0.86132 0.79296 0.07255 0.05184 0.13693 1.17440 0.81401 0.74722 0.69792 0.82900 0.98458 0.78924 0.06377 0.23567 0.08691 1.17424 0.81441 0.73365 0.70180 0.92555 0.79945 0.96233 0.16721 0.11084 0.22062 1.17435 0.81398 0.75791 0.37785 0.89499 0.87976 0.83365 -0.12652 -0.11449 0.03154 1.17437 0.81402 0.75454 0.54114 0.92472 0.87706 0.82419 0.12252 0.17150 0.14803 1.17437 0.81403 0.75350 0.54045 0.91367 0.87940 0.83350 0.10025 0.20935 0.23932 1.17439 0.81413 0.75640 0.50607 0.90856 0.88123 0.83238 -0.01507 0.15686 0.21147 1.17439 0.81413 0.75652 0.50302 0.91868 0.87972 0.82344 0.09118 0.13001 0.13121 1.17440 0.81415 0.75684 0.51417 0.92719 0.86659 0.82499 0.14211 0.05644 0.16251 0.50849 0.25288 0.50809 0.24764 0.50195 0.24794 0.50170 0.24503 0.50870 0.24598 0.51689 0.26768 0.50547 0.23626 0.50306 0.23259 0.50983 0.24389 0.51570 0.22462 0.52012 0.24222 0.51919 0.24981 0.51958 0.25032 0.51932 0.24806 1.3132 1.9111 0.1263 2.3222 -106.1141 -92.3969 -97.6786 2.5244 -3.3905 4.4093 -7.3842 6.3330 1.0512 2.5244 -3.3905 4.4093 168.3999 6.3872 -15.9717 -14.6269 -16.2525 2.6469 -2.5681 -0.0584 -10.8399 16.4869 -6779.3725 -831.1162 -343.5400 147.4108 -261.0438 -68.6734 34.9640 -21.6753 17.9472 -1081.7676 -1117.7276 -190.3059 65.8313 2.1692 -32.7850 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 0 220.13999999999993 AuxInfo=1/0/N:11,17,15,16,13,14,7,6,10,12,8,9,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s5;s10;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.530236 0.000000 2.747230 4.687750 0.000000 1.458036 4.110057 2.350599 0.000000 3.681046 2.339942 2.350131 2.394981 0.000000 2.432803 3.695248 3.660149 1.473660 2.823256 0.000000 3.751992 2.448136 4.166363 2.433131 2.490809 1.536826 0.000000 4.274903 1.260862 3.662589 2.849450 1.415594 2.552155 1.527033 0.000000 2.401074 3.673780 1.260597 1.403041 1.436149 2.508148 2.910707 2.531917 0.000000 1.512867 6.429443 3.167583 2.431101 4.512126 3.565881 4.656035 5.183475 3.165521 0.000000 4.852158 2.810512 2.742239 3.733508 1.483086 4.288680 3.867298 2.498928 2.470742 5.560824 0.000000 2.413231 7.767070 4.021970 3.703072 5.732600 4.769703 6.019642 6.515605 4.313100 1.507824 6.653808 0.000000 3.031143 8.127132 3.863262 4.263537 5.916070 5.452468 6.690182 6.917296 4.492422 2.526883 6.584562 1.419492 0.000000 3.458760 8.868845 5.410364 4.772510 6.972307 5.608292 6.904284 7.609702 5.587509 2.547771 7.987750 1.416012 2.448986 0.000000 4.314901 9.479933 5.165811 5.620178 7.261580 6.727802 8.031964 8.276487 5.853301 3.826682 7.862392 2.453341 1.410947 2.825180 0.000000 4.630945 10.127697 6.408932 6.020440 8.149409 6.860610 8.216399 8.868095 6.734657 3.844265 9.073593 2.455425 2.829336 1.413903 2.449372 0.000000 4.978172 10.401924 6.308142 6.376813 8.275802 7.347650 8.714968 9.162958 6.847613 4.343258 9.019668 2.835571 2.450142 2.448015 1.416142 1.413648 0.000000 2.772778 3.924959 3.970159 2.135778 3.140802 1.109721 2.197341 2.913699 2.912274 4.160625 4.475804 5.137741 5.640920 5.978040 6.815967 7.104121 7.472696 0.000000 2.587208 4.582509 4.439528 2.094056 3.853027 1.101701 2.187921 3.499738 3.387155 3.495203 5.331041 4.639179 5.551983 5.221857 6.761753 6.499543 7.175337 1.790367 0.000000 4.598918 2.596326 5.175532 3.399662 3.349464 2.187793 1.101750 2.136349 3.915904 5.594589 4.606571 6.903145 7.598932 7.696859 8.899457 8.988931 9.528965 2.491427 2.608525 0.000000 4.041374 2.922604 4.472878 2.760804 2.993744 2.180200 1.107184 2.141286 3.299994 4.608318 4.302432 6.066388 6.878689 6.871947 8.247976 8.246889 8.856416 3.104464 2.462681 1.781855 0.000000 2.118948 6.157073 2.566029 2.537892 4.122918 3.896163 4.715160 4.966650 2.809091 1.103595 4.976964 2.172765 2.775297 3.345667 4.132116 4.537154 4.851524 4.569683 4.049418 5.754611 4.589060 0.000000 2.141896 6.586730 4.009596 2.776858 4.949317 3.599416 4.585275 5.365958 3.761839 1.106209 6.126408 2.185903 3.462520 2.676448 4.635374 4.085317 4.884972 4.356391 3.239113 5.454897 4.339402 1.814408 0.000000 4.950109 3.582367 2.742223 4.058488 2.130042 4.666129 4.519484 3.237950 2.755053 5.769261 1.101707 6.668318 6.390290 8.038807 7.565973 9.005501 8.799110 4.629963 5.736921 5.209909 5.110201 5.242047 6.482834 0.000000 5.725853 2.283659 3.818775 4.486294 2.092126 4.757606 4.022312 2.505046 3.377416 6.491355 1.099717 7.653770 7.648403 8.955222 8.935623 10.080645 10.072969 4.908362 5.801015 4.561465 4.459623 5.941899 6.959983 1.808490 0.000000 5.092420 3.554114 2.682867 4.059868 2.130448 4.862041 4.460020 3.209789 2.745415 5.510683 1.101962 6.590466 6.494191 7.939072 7.768822 9.014271 8.940839 5.220355 5.819943 5.314152 4.662745 4.743917 6.079003 1.787221 1.808698 0.000000 2.939363 7.482234 3.004280 3.917406 5.194903 5.209123 6.327168 6.326668 3.823344 2.711929 5.695255 2.173125 1.096114 3.436423 2.186289 3.925350 3.449132 5.359262 5.523700 7.270939 6.586269 2.634860 3.789694 5.425965 6.778071 5.588399 0.000000 3.696126 8.863998 5.879831 4.861877 7.162081 5.509718 6.737778 7.620149 5.858861 2.761591 8.298303 2.179097 3.443171 1.097090 3.922256 2.179426 3.441698 5.985673 4.936499 7.466497 6.589754 3.635966 2.429835 8.471590 9.198549 8.268486 4.340462 0.000000 5.048727 9.924987 5.475284 6.268461 7.656306 7.409757 8.679373 8.769090 6.303444 4.701267 8.083352 3.445563 2.175587 3.920869 1.095691 3.441898 2.180564 7.409143 7.560614 9.551092 8.965995 4.863726 5.598124 7.659891 9.165261 7.976016 2.519975 5.017940 0.000000 5.521770 11.000204 7.449676 6.894771 9.103410 7.620857 8.978408 9.739664 7.707129 4.724849 10.085510 3.446990 3.925025 2.179181 3.443095 1.095690 2.179586 7.873233 7.138677 9.696501 8.961869 5.465285 4.775324 10.049307 11.073031 10.034208 5.021029 2.508869 4.348154 0.000000 6.035188 11.446315 7.295722 7.442692 9.304296 8.389277 9.778423 10.213563 7.882464 5.439169 9.999746 3.931502 3.442727 3.441451 2.182212 2.179480 1.095933 8.458366 8.208890 10.573501 9.941934 5.925750 5.962208 9.719705 11.061160 9.917228 4.356180 4.347240 2.512213 2.510923 0.000000 1.3765287 0.1995649 0.1796695 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7462 LenP2D= 24431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.07D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.441325209235 -799.208525275435 0.232799933800 -799.700071691379 -0.491546415945 -799.785785103400 -0.085713412020 -799.791238352297 -0.005453248897 -799.794790613340 -0.003552261043 -799.794967379779 -0.000176766439 -799.794991688244 -0.000024308466 -799.794996137222 -0.000004448978 -799.794979634633 0.000016502589 -799.794979581488 0.000000053145 -799.794979907044 -0.000000325556 -799.794979981847 -0.000000074803 -799.794980006330 -0.000000024482 -799.794980007308 -0.000000000979 -799.794980007380 -0.000000000072 -799.794980007380 0.000000000001 -799.794980007 17 7.966974806787e+02 -4.209090374384e+03 1.441804913348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.16658503e-01 7.51868881e-01 4.97051679e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026537494 -0.003131329 -0.004443789 -0.070029737 -0.001245034 -0.014270861 0.033000527 -0.054695278 0.016553142 -0.042499720 -0.002728117 -0.015463433 0.002774963 -0.000231998 -0.001294332 0.003623811 0.008759869 0.005578286 -0.001411271 0.016634499 0.001124774 0.056511838 -0.003443958 0.010865630 -0.033271411 0.057426425 -0.009599596 0.005425144 -0.005839246 -0.001178094 -0.000266077 -0.003374746 -0.002799692 -0.004091413 0.002483000 0.013596181 -0.005136432 -0.006590766 -0.002090180 -0.001146891 0.002707489 0.002874938 0.000248068 -0.007602574 -0.006480389 0.008303974 0.007442232 0.001749269 0.009981927 0.000098867 -0.003599488 0.000136131 -0.003884283 0.003887076 -0.004346035 -0.006811011 0.000053447 0.001084977 -0.006395388 0.002800166 0.001876227 -0.004136478 -0.002755114 0.000943759 0.002248661 -0.000244010 0.001787424 0.002237074 0.001585632 0.001018828 0.004115072 0.001181969 0.003555035 0.004474555 0.001664671 0.000039226 0.000184228 0.000995588 -0.002286036 -0.001905715 -0.000013753 -0.001892410 0.003706680 0.003603408 0.001215865 -0.003470649 -0.002942203 0.003633477 0.003267425 0.000928099 0.004678738 -0.000299506 -0.001867339 0.070029737 0.015226625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.811397985357 -799.811427766990 -0.000029781633 -799.811427062790 0.000000704200 -799.811427961077 -0.000000898287 -799.811427977477 -0.000000016400 -799.811427985937 -0.000000008461 -799.811427986308 -0.000000000370 -799.811427986362 -0.000000000055 -799.811427986364 -0.000000000002 -799.811427986 9 7.960255329427e+02 -4.186993644741e+03 1.431146247541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.813744 -18.758839 -18.753944 -14.082253 -14.063642 -10.042819 -10.025590 -9.963405 -9.953816 -9.935098 -9.928521 -9.919019 -9.911932 -9.910778 -9.910291 -9.908277 -9.905618 -1.010265 -0.973822 -0.956470 -0.875803 -0.822541 -0.779350 -0.727408 -0.697643 -0.677222 -0.668613 -0.621665 -0.607858 -0.589621 -0.549892 -0.530220 -0.503760 -0.489472 -0.475733 -0.463832 -0.439236 -0.424901 -0.420828 -0.415809 -0.406951 -0.399042 -0.386222 -0.381365 -0.374590 -0.373488 -0.365183 -0.363302 -0.350389 -0.348390 -0.335311 -0.324858 -0.323286 -0.304805 -0.301796 -0.251541 -0.244399 -0.239050 -0.229994 -0.225396 -0.220826 -0.212477 -0.068598 -0.054392 -0.040107 -0.015880 0.013319 0.060087 0.070507 0.086699 0.090528 0.095156 0.100188 0.103333 0.114116 0.125409 0.130630 0.137753 0.140789 0.144209 0.149678 0.156572 0.158254 0.163576 0.169347 0.174599 0.176437 0.184830 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41.551357 29.118034 29.117289 29.117295 22.046843 22.045257 15.958380 15.958016 15.957855 15.957425 15.955189 15.957222 15.955061 15.955094 15.956214 15.956157 15.955928 15.954764 2.262802 2.467810 2.646921 2.247570 2.046677 1.528292 1.673379 1.706120 1.608426 1.565386 1.731622 1.584104 1.857651 1.431958 1.515543 1.610101 1.463095 1.223593 1.048855 1.413891 1.245798 1.492240 1.442636 1.653846 1.340088 1.457290 1.752993 1.346847 1.426184 1.622429 1.481867 1.454674 1.664091 1.818484 1.512877 1.175881 1.528248 1.382169 2.088094 2.242230 2.230659 1.180259 1.378788 2.345190 2.193081 2.224388 1.710155 1.387414 2.364914 2.617970 1.734925 1.735681 1.770825 1.376986 1.332255 1.565427 1.386692 1.530809 1.348219 1.241197 1.196936 1.519670 1.343599 1.429992 1.448928 1.376897 1.569202 1.343504 1.317754 1.288905 1.374378 1.724073 1.451424 1.275825 1.046339 1.243899 1.380977 1.550458 1.365839 1.321700 2.093565 1.413762 1.771678 1.668705 1.698409 1.785695 1.485503 2.309209 1.430615 1.612473 2.018629 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N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.240149 -0.196609 -0.212596 -0.076074 -0.231572 -0.391437 -0.490000 0.198254 0.287038 -0.422717 -0.610088 0.476982 -0.352086 -0.457843 -0.226419 -0.222291 -0.239391 0.238625 0.244263 0.250109 0.253268 0.245319 0.215428 0.258278 0.264348 0.246285 0.259681 0.237660 0.231000 0.230108 0.232626 0.00000 -10.04282 -10.02559 -9.96341 -9.95382 -9.93510 -9.92852 -9.91902 -9.91193 -9.91078 -9.91029 -9.90828 -9.90562 -1.01027 -0.97382 -0.95647 -0.87580 -0.82254 -0.77935 -0.72741 -0.69764 -0.67722 -0.66861 -0.62167 -0.60786 -0.58962 -0.54989 -0.53022 -0.50376 -0.48947 -0.47573 -0.46383 -0.43924 -0.42490 -0.42083 -0.41581 -0.40695 -0.39904 -0.38622 -0.38136 -0.37459 -0.37349 -0.36518 -0.36330 -0.35039 -0.34839 -0.33531 -0.32486 -0.32329 -0.30480 -0.30180 -0.25154 -0.24440 -0.23905 -0.22999 -0.22540 -0.22083 -0.21248 -0.06860 -0.05439 -0.04011 -0.01588 0.01332 0.06009 0.07051 0.08670 0.09053 0.09516 0.10019 0.10333 0.11412 0.12541 0.13063 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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 -18.81374 -18.75884 -18.75394 -14.08225 -14.06364 -10.04282 -10.02559 -9.96341 -9.95382 -9.93510 -9.92852 -9.91902 -9.91193 -9.91078 -9.91029 -9.90828 -9.90562 -1.01027 -0.97382 -0.95647 -0.87580 -0.82254 -0.77935 -0.72741 -0.69764 -0.67722 -0.66861 -0.62167 -0.60786 -0.58962 -0.54989 -0.53022 -0.50376 -0.48947 -0.47573 -0.46383 -0.43924 -0.42490 -0.42083 -0.41581 -0.40695 -0.39904 -0.38622 -0.38136 -0.37459 -0.37349 -0.36518 -0.36330 -0.35039 -0.34839 -0.33531 -0.32486 -0.32329 -0.30480 -0.30180 -0.25154 -0.24440 -0.23905 -0.22999 -0.22540 -0.22083 -0.21248 -0.06860 -0.05439 -0.04011 -0.01588 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13267 0.85898 0.97012 0.95889 0.82744 1.40284 1.08848 0.16156 0.47047 0.34735 1.13254 0.85916 0.97616 0.85689 1.04028 1.32184 1.01059 0.21924 0.44660 0.37276 1.13252 0.85917 0.97291 0.86162 1.22178 1.10650 1.05181 0.37579 0.28777 0.38965 1.15940 0.83081 0.84246 0.72540 0.80834 0.98100 1.20004 0.07234 0.08658 0.38702 1.15926 0.83097 0.82809 0.70997 0.95229 0.97183 1.14527 0.07934 0.09875 0.44186 1.17431 0.81425 0.73593 0.62978 0.86249 0.85463 0.92380 0.07502 0.13935 0.18167 1.17422 0.81419 0.72654 0.64623 0.87896 0.88553 0.93409 0.06097 0.14658 0.20566 1.17458 0.81414 0.79431 0.25159 0.85988 0.88238 0.72480 0.04869 0.09253 0.16237 1.17446 0.81439 0.79488 0.13742 0.84554 0.86200 0.79491 0.07711 0.03061 0.15986 1.17444 0.81401 0.74762 0.70053 0.84475 0.97686 0.76484 0.07342 0.23108 0.09285 1.17424 0.81437 0.73539 0.70274 0.95207 0.77357 0.96563 0.18440 0.08049 0.22050 1.17438 0.81402 0.75675 0.38912 0.88986 0.90124 0.80209 -0.15022 -0.18123 0.14533 1.17441 0.81403 0.75547 0.56380 0.93162 0.90217 0.77128 0.11774 0.12928 0.19114 1.17441 0.81405 0.75382 0.55133 0.91293 0.90757 0.78527 0.07816 0.20364 0.24752 1.17442 0.81415 0.75649 0.51727 0.90755 0.91283 0.78348 -0.02808 0.14956 0.23112 1.17442 0.81416 0.75608 0.51615 0.91930 0.90328 0.78151 0.08751 0.07049 0.19793 1.17443 0.81417 0.75730 0.52825 0.92968 0.89032 0.77771 0.13091 0.01597 0.21286 0.51119 0.24651 0.51198 0.24054 0.50568 0.24111 0.50540 0.23875 0.51089 0.24853 0.51595 0.27729 0.50923 0.24021 0.50403 0.22952 0.50844 0.23990 0.51154 0.21649 0.51615 0.25374 0.51565 0.25592 0.51599 0.25681 0.51581 0.25477 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.218801 -0.236051 -0.259518 -0.093371 -0.217622 -0.391229 -0.472964 0.194743 0.308818 -0.420398 -0.603397 0.458666 -0.350924 -0.428699 -0.218791 -0.220839 -0.231610 0.242301 0.247481 0.253213 0.255851 0.240575 0.206759 0.250560 0.266452 0.251666 0.271972 0.230108 0.228426 0.227202 0.229420 0.00000 6.93059837e-01 9.78378170e-01 2.06541310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7616 2.4868 0.5250 3.0924 -108.3442 -90.2434 -99.0519 0.1775 -0.1955 3.4311 -9.1311 8.9698 0.1613 0.1775 -0.1955 3.4311 213.3249 7.4696 -9.6390 -10.9825 -14.1925 -13.0590 -15.1861 -0.5215 -5.7302 15.0463 -7068.4488 -919.0604 -231.5123 110.9892 -160.2117 -17.7133 2.8595 -44.7379 -18.0300 -1090.6918 -1164.8325 -190.0488 43.3132 -11.5608 -9.1315 0 -799.811428 6.54E-9 2.691E-5 -6.7887199,6.668811,0.1199089,0.1319575,-0.1453815,2.5509144 C01 [X(C12H14N2O3)] 0.6930598 0.9783782 0.2065413 @ -0.000029480 -0.000026298 0.000050872 -0.000137785 -0.000011379 0.000010582 0.000022321 -0.000014229 0.000012464 0.000056375 0.000024917 -0.000039488 0.000008259 -0.000001523 -0.000010268 -0.000042775 0.000007278 0.000007084 0.000046085 -0.000011376 -0.000013790 0.000121399 0.000036828 -0.000000032 -0.000067631 -0.000006913 -0.000000495 -0.000002199 -0.000007842 -0.000068175 0.000028055 -0.000013597 0.000002587 -0.000001668 0.000031981 0.000015611 0.000009862 -0.000022756 -0.000024878 -0.000014573 -0.000009304 0.000012094 -0.000016479 -0.000000856 0.000005252 0.000018165 -0.000002619 -0.000004785 0.000005238 0.000007509 0.000002638 0.000005604 -0.000011748 -0.000001561 -0.000005215 -0.000007970 -0.000002346 0.000000303 -0.000005312 -0.000010573 -0.000019800 -0.000000097 -0.000004506 -0.000001085 0.000013096 0.000024966 0.000001875 0.000014848 -0.000000313 0.000005226 -0.000004528 0.000012225 0.000004203 0.000015709 0.000014515 -0.000000065 -0.000007433 0.000009775 -0.000002643 0.000002909 0.000008862 -0.000002106 0.000010910 -0.000006498 0.000004082 -0.000005367 0.000005342 0.000001451 0.000005443 -0.000005959 0.000005001 -0.000000281 -0.000001202 220.13999999999993 AuxInfo=1/0/N:11,17,15,16,13,14,7,6,10,12,8,9,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s5;s10;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000207433 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:11,17,15,16,13,14,7,6,10,12,8,9,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s5;s10;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21947.inp" -scrdir="/scratch/" chk=000207433-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 000207433 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000029 0.029210 0.005644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.287432e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.0104248374 198 464 198 62 62 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 31 31 31 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 0 220.13999999999993 AuxInfo=1/0/N:11,17,15,16,13,14,7,6,10,12,8,9,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s5;s10;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.530236 0.000000 2.747230 4.687751 0.000000 1.458035 4.110058 2.350599 0.000000 3.681046 2.339942 2.350132 2.394981 0.000000 2.432803 3.695248 3.660149 1.473659 2.823255 0.000000 3.751993 2.448136 4.166364 2.433131 2.490808 1.536826 0.000000 4.274903 1.260861 3.662590 2.849451 1.415594 2.552155 1.527033 0.000000 2.401074 3.673779 1.260598 1.403041 1.436149 2.508147 2.910706 2.531916 0.000000 1.512867 6.429443 3.167582 2.431102 4.512126 3.565882 4.656036 5.183476 3.165521 0.000000 4.852158 2.810512 2.742240 3.733509 1.483086 4.288680 3.867297 2.498927 2.470742 5.560824 0.000000 2.413231 7.767070 4.021970 3.703072 5.732600 4.769703 6.019643 6.515605 4.313100 1.507823 6.653809 0.000000 3.031143 8.127132 3.863261 4.263537 5.916070 5.452468 6.690182 6.917296 4.492423 2.526883 6.584562 1.419492 0.000000 3.458760 8.868845 5.410364 4.772509 6.972307 5.608292 6.904284 7.609703 5.587509 2.547770 7.987750 1.416012 2.448987 0.000000 4.314902 9.479934 5.165811 5.620178 7.261581 6.727802 8.031965 8.276488 5.853301 3.826681 7.862393 2.453341 1.410948 2.825181 0.000000 4.630945 10.127697 6.408932 6.020440 8.149409 6.860610 8.216399 8.868096 6.734657 3.844264 9.073593 2.455425 2.829336 1.413904 2.449372 0.000000 4.978172 10.401924 6.308141 6.376812 8.275801 7.347649 8.714968 9.162958 6.847613 4.343257 9.019668 2.835570 2.450142 2.448015 1.416141 1.413648 0.000000 2.772778 3.924959 3.970160 2.135778 3.140801 1.109721 2.197342 2.913700 2.912273 4.160626 4.475804 5.137741 5.640920 5.978040 6.815967 7.104121 7.472696 0.000000 2.587208 4.582510 4.439528 2.094056 3.853027 1.101701 2.187922 3.499739 3.387155 3.495203 5.331041 4.639179 5.551983 5.221857 6.761753 6.499543 7.175336 1.790367 0.000000 4.598918 2.596326 5.175533 3.399663 3.349464 2.187793 1.101750 2.136349 3.915904 5.594589 4.606571 6.903145 7.598932 7.696858 8.899457 8.988931 9.528965 2.491427 2.608525 0.000000 4.041374 2.922604 4.472878 2.760804 2.993744 2.180200 1.107184 2.141287 3.299994 4.608319 4.302432 6.066389 6.878689 6.871947 8.247977 8.246889 8.856416 3.104465 2.462681 1.781855 0.000000 2.118948 6.157073 2.566029 2.537891 4.122917 3.896162 4.715161 4.966650 2.809092 1.103594 4.976964 2.172765 2.775297 3.345667 4.132116 4.537153 4.851524 4.569683 4.049418 5.754611 4.589060 0.000000 2.141896 6.586731 4.009596 2.776858 4.949317 3.599415 4.585276 5.365959 3.761839 1.106209 6.126408 2.185903 3.462520 2.676448 4.635374 4.085317 4.884972 4.356391 3.239113 5.454897 4.339403 1.814408 0.000000 4.950110 3.582367 2.742224 4.058489 2.130042 4.666128 4.519484 3.237949 2.755053 5.769261 1.101706 6.668319 6.390290 8.038808 7.565974 9.005501 8.799110 4.629963 5.736921 5.209909 5.110201 5.242047 6.482834 0.000000 5.725853 2.283659 3.818776 4.486294 2.092126 4.757606 4.022312 2.505046 3.377416 6.491355 1.099716 7.653770 7.648403 8.955222 8.935623 10.080645 10.072969 4.908363 5.801015 4.561465 4.459623 5.941899 6.959983 1.808490 0.000000 5.092420 3.554114 2.682868 4.059868 2.130448 4.862040 4.460019 3.209788 2.745415 5.510683 1.101962 6.590466 6.494191 7.939072 7.768823 9.014271 8.940839 5.220355 5.819943 5.314152 4.662745 4.743917 6.079003 1.787221 1.808698 0.000000 2.939363 7.482234 3.004280 3.917405 5.194903 5.209123 6.327168 6.326668 3.823344 2.711929 5.695256 2.173126 1.096114 3.436423 2.186290 3.925350 3.449132 5.359262 5.523700 7.270939 6.586269 2.634860 3.789694 5.425965 6.778071 5.588399 0.000000 3.696126 8.863999 5.879831 4.861877 7.162081 5.509719 6.737779 7.620150 5.858861 2.761591 8.298304 2.179097 3.443171 1.097089 3.922256 2.179425 3.441697 5.985674 4.936500 7.466497 6.589755 3.635966 2.429835 8.471591 9.198549 8.268486 4.340462 0.000000 5.048726 9.924987 5.475283 6.268461 7.656306 7.409756 8.679373 8.769090 6.303444 4.701265 8.083352 3.445562 2.175586 3.920869 1.095690 3.441898 2.180563 7.409142 7.560613 9.551091 8.965995 4.863725 5.598123 7.659891 9.165261 7.976016 2.519975 5.017939 0.000000 5.521770 11.000205 7.449676 6.894771 9.103410 7.620857 8.978408 9.739665 7.707129 4.724849 10.085511 3.446990 3.925026 2.179181 3.443095 1.095690 2.179586 7.873233 7.138677 9.696501 8.961870 5.465285 4.775324 10.049308 11.073031 10.034208 5.021029 2.508868 4.348155 0.000000 6.035188 11.446315 7.295722 7.442691 9.304296 8.389276 9.778423 10.213563 7.882464 5.439168 9.999746 3.931502 3.442727 3.441451 2.182211 2.179480 1.095933 8.458366 8.208890 10.573501 9.941933 5.925750 5.962208 9.719705 11.061160 9.917228 4.356179 4.347239 2.512213 2.510923 0.000000 C12H14N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:11,17,15,16,13,14,7,6,10,12,8,9,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s5;s10;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3765288 0.1995649 0.1796695 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= 8515 NPrTT= 43764 LenC2= 7462 LenP2D= 24431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.07D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.450838674043 -799.092410113281 0.358428560762 -799.602851912651 -0.510441799370 -799.805885786965 -0.203033874314 -799.807072086932 -0.001186299967 -799.811126600055 -0.004054513123 -799.811279289175 -0.000152689119 -799.811363738493 -0.000084449318 -799.811379965505 -0.000016227012 -799.811449835288 -0.000069869783 -799.811448609641 0.000001225647 -799.811450455104 -0.000001845463 -799.811450456987 -0.000000001882 -799.811450483524 -0.000000026537 -799.811450485036 -0.000000001512 -799.811450485106 -0.000000000071 -799.811450485139 -0.000000000033 -799.811450485134 0.000000000006 -799.811450485 18 7.960253954066e+02 -4.186993329484e+03 1.431146058755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024016. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 3.62D+02 6.65D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.55D+02 2.62D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 4.25D-01 6.58D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 1.74D-04 1.04D-03. 70 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 1.57D-08 1.32D-05. 7 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 1.71D-12 1.30D-07. 1 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 5.05D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.611 -3.118 150.573 6.441 -8.824 87.760 370.016 -16.623 297.725 13.914 -24.030 147.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1669.400S 2017-11-13T18:56:32.000+01:00 -18.81374 -18.75884 -18.75394 -14.08225 -14.06365 -10.04282 -10.02560 -9.96341 -9.95382 -9.93510 -9.92852 -9.91902 -9.91194 -9.91078 -9.91029 -9.90828 -9.90562 -1.01027 -0.97382 -0.95647 -0.87581 -0.82254 -0.77935 -0.72741 -0.69764 -0.67722 -0.66861 -0.62167 -0.60786 -0.58962 -0.54989 -0.53022 -0.50376 -0.48947 -0.47573 -0.46383 -0.43924 -0.42490 -0.42083 -0.41581 -0.40695 -0.39904 -0.38622 -0.38137 -0.37459 -0.37349 -0.36518 -0.36330 -0.35039 -0.34839 -0.33531 -0.32486 -0.32329 -0.30481 -0.30180 -0.25154 -0.24440 -0.23905 -0.22999 -0.22540 -0.22083 -0.21248 -0.06860 -0.05439 -0.04011 -0.01588 0.01332 0.06008 0.07051 0.08670 0.09053 0.09515 0.10018 0.10333 0.11412 0.12541 0.13063 0.13775 0.14079 0.14421 0.14968 0.15657 0.15826 0.16357 0.16935 0.17460 0.17645 0.18483 0.19240 0.21009 0.21789 0.22238 0.23285 0.25056 0.25600 0.26267 0.26888 0.27265 0.27794 0.28035 0.29595 0.30032 0.30289 0.31886 0.32303 0.33131 0.33988 0.34813 0.35713 0.35970 0.36749 0.37200 0.37388 0.38564 0.38794 0.40116 0.40674 0.40951 0.41575 0.42746 0.43098 0.43973 0.45159 0.46889 0.47792 0.48374 0.48725 0.50741 0.52495 0.53816 0.58294 0.60238 0.60857 0.61720 0.62426 0.65272 0.65688 0.68406 0.69952 0.71669 0.73716 0.74758 0.75486 0.77393 0.78780 0.79882 0.83611 0.84452 0.86541 0.88104 0.89397 0.90823 0.91358 0.92033 0.93809 0.95773 0.97079 0.98048 1.00537 1.02266 1.04363 1.07352 1.08005 1.08504 1.09182 1.12546 1.13836 1.14373 1.16334 1.18859 1.19930 1.25743 1.29740 1.31892 1.33539 1.42358 1.45381 1.48245 1.64355 1.69135 1.74424 22.30039 22.34747 22.41178 22.52185 22.52519 22.55086 22.55661 22.59728 22.62123 22.65106 22.67323 22.77384 31.44928 31.48908 41.48969 41.53737 41.55136 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.218816 -0.236060 -0.259526 -0.093355 -0.217667 -0.391279 -0.472947 0.194739 0.308845 -0.420321 -0.603328 0.458560 -0.350875 -0.428669 -0.218789 -0.220855 -0.231594 0.242302 0.247482 0.253218 0.255858 0.240557 0.206751 0.250547 0.266440 0.251648 0.271972 0.230111 0.228428 0.227211 0.229414 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.218816 -0.236060 -0.259526 -0.093355 -0.217667 0.098505 0.036128 0.194739 0.308845 0.026987 0.165306 0.458560 -0.078903 -0.198559 0.009639 0.006355 -0.002180 0.00000 -7.02400583e-01 -9.79829555e-01 1.63471356e-01 2.22610846e+02 -3.11786101e+00 1.50573225e+02 6.44120185e+00 -8.82371840e+00 8.77596088e+01 -3.7785 -0.0009 -0.0008 -0.0007 3.9841 8.0942 17.0987 30.3948 36.5147 1 2 3 4 5 6 7 8 9 10 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