Gaussian 09 GINC-KIMIK2108 CBGUSER 000121714 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.2039999999999 0 1 AuxInfo=1/0/N:13,11,14,12,16,15,10,9,7,8,5,6,3,4,2,1/E:(13,14)/CRV:5.3,6.3,10.1,12.1,13.1,14.1/rA:28SSO1O1OO1OO1NNCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;;;;;s1;s9s11;s2;s10s13;s5s6s12;s7s8s14;s11;s11;s12;s13;s13;s14;s9;s9;s10;s10;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28446.inp" -scrdir="/scratch/" chk=000121714.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121714 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 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 2 3 4 11 13 15 27 15 16 28 16 12 23 24 14 25 26 12 17 18 15 19 14 20 21 16 22 2.1008 1.4523 1.4524 1.7665 1.8055 1.3586 0.981 1.2248 1.357 0.9809 1.2256 1.4641 1.0191 1.0193 1.4642 1.0194 1.0195 1.5239 1.0957 1.0965 1.5183 1.0953 1.5299 1.0956 1.0964 1.5171 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 15 16 12 12 23 14 14 25 1 1 1 12 12 17 9 9 9 11 11 15 2 2 2 14 14 20 10 10 10 13 13 16 5 5 6 7 7 8 1 1 1 1 1 1 2 5 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 4 11 4 11 11 13 27 28 23 24 24 25 26 26 12 17 18 17 18 18 11 15 19 15 19 19 14 20 21 20 21 21 13 16 22 16 22 22 6 12 12 8 14 14 107.2156 107.2104 105.6928 120.5717 107.6254 107.6239 102.7427 111.8611 111.904 109.9271 110.2465 106.7 109.4951 109.5906 106.1569 112.5604 107.2094 106.6344 110.1087 111.6214 108.4984 109.3625 106.6972 109.4834 111.0338 110.4809 109.6996 111.9601 108.4514 109.0106 109.917 110.5114 106.8338 110.0211 107.5364 108.6066 112.257 110.8954 107.3815 122.6232 112.3251 125.0395 122.8146 113.7994 123.3648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 11 2 2 2 3 3 3 4 4 4 1 1 1 27 27 28 28 23 23 23 24 24 24 25 25 25 26 26 26 1 1 1 17 17 17 18 18 18 9 9 11 11 19 19 2 2 2 20 20 20 21 21 21 10 10 13 13 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 2 2 11 11 11 11 11 11 11 11 11 13 13 13 15 15 16 16 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 12 17 18 12 17 18 12 17 18 14 20 21 6 12 8 14 11 15 19 11 15 19 13 16 22 13 16 22 9 15 19 9 15 19 9 15 19 5 6 5 6 5 6 10 16 22 10 16 22 10 16 22 7 8 7 8 7 8 65.3982 -65.4009 -179.9993 -174.3155 -53.0892 62.9632 -59.9956 61.2306 177.283 71.3713 -167.4025 -51.3501 179.9992 58.5495 -57.4177 0.519 179.3053 0.6428 179.0207 177.5235 57.3516 -61.2965 60.168 -60.0039 -178.652 -57.8727 179.5854 63.6756 -173.9335 63.5246 -52.3852 -177.2706 -59.7921 62.156 63.1727 -179.3488 -57.4007 -57.3953 60.0831 -177.9688 -115.7296 63.0218 125.1796 -56.069 2.7772 -178.4713 59.5523 179.2639 -60.6206 -179.8459 -60.1343 59.9812 -62.1731 57.5385 177.654 -174.5264 3.8413 64.3236 -117.3087 -57.8118 120.5559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 6861 LenP2D= 21134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.11D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00140 0.00199 0.00384 0.00467 0.00558 0.00682 0.00925 0.01095 0.01430 0.02222 0.02238 0.02553 0.03825 0.04003 0.04208 0.04405 0.04493 0.04849 0.05090 0.05346 0.05505 0.05820 0.05991 0.06258 0.06563 0.06885 0.08051 0.08390 0.10828 0.11956 0.12131 0.13955 0.14818 0.15607 0.15804 0.16027 0.16162 0.16248 0.16756 0.16985 0.17917 0.18455 0.19981 0.20677 0.23409 0.24102 0.24494 0.25061 0.25551 0.26049 0.26177 0.27285 0.30246 0.31245 0.31635 0.32056 0.33435 0.34030 0.34125 0.34219 0.34348 0.34877 0.36233 0.39419 0.41800 0.44489 0.44590 0.45425 0.46826 0.49940 0.51199 0.51222 0.53961 0.54773 0.86437 0.90138 0.93296 RFO step: Lambda=-2.45740673D-07. 1 2 3 0.00180863 0.00000290 0.00000000 0.00000153 0.00000033 0.00000033 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 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 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 4.70238 3.09082 3.09784 3.67714 3.54048 2.61305 1.88197 2.36249 2.65177 1.88166 2.35566 2.74985 1.92226 1.93007 2.73400 1.92692 1.92769 2.93848 2.07905 2.08131 2.90629 2.08321 2.97349 2.08957 2.09552 2.89673 2.08870 1.96674 1.86206 1.75251 2.10383 1.85737 1.88776 1.61062 1.93904 1.91026 2.06843 2.02808 2.04610 2.08204 2.04635 2.03415 1.96968 1.80551 1.81548 1.92664 1.97959 1.95733 1.84225 1.93283 1.94958 1.92796 1.90377 1.90669 1.95411 1.84033 1.87144 1.94711 1.93451 1.91254 2.01304 1.90670 1.92336 1.86666 1.87139 1.87748 2.17271 1.94505 2.16542 2.13946 1.93096 2.21190 1.83727 -0.50932 -2.47632 -2.97914 -0.89683 1.15107 -0.92702 1.15529 -3.08000 1.35688 -2.84399 -0.79610 -1.43991 2.72270 0.68552 0.13375 -3.00668 -0.00693 -3.10672 -2.11103 2.08528 -0.04421 1.58968 -0.49719 -2.62668 -1.29637 2.88431 0.82515 1.32025 -0.78227 -2.84143 3.03289 -1.16021 0.93571 1.02215 3.11224 -1.07503 -1.19126 0.89883 2.99475 -2.54145 0.60130 1.70713 -1.43330 -0.38704 2.75571 1.14048 -3.01849 -1.00883 -3.08481 -0.96059 1.04907 -0.94835 1.17587 -3.09765 -2.83043 0.35510 1.26285 -1.83480 -0.74272 2.44282 0.00001 0.00002 -0.00002 -0.00002 -0.00009 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00010 0.00003 0.00002 0.00000 -0.00014 -0.00006 -0.00004 -0.00007 0.00000 0.00001 -0.00004 0.00000 0.00005 0.00004 -0.00002 -0.00007 0.00002 0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00007 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00005 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00009 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00005 0.00003 0.00005 0.00000 -0.00005 0.00002 -0.00007 0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00029 -0.00001 0.00002 0.00015 0.00012 0.00002 0.00000 0.00000 0.00008 0.00002 -0.00001 -0.00005 -0.00001 -0.00002 0.00008 -0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00005 0.00001 -0.00004 0.00002 -0.00007 0.00001 0.00001 0.00009 -0.00001 -0.00011 0.00008 0.00012 -0.00022 0.00005 -0.00005 -0.00001 0.00007 0.00006 0.00004 -0.00018 -0.00014 -0.00013 0.00003 0.00001 0.00001 -0.00007 0.00008 -0.00005 0.00012 -0.00002 0.00008 -0.00008 -0.00005 -0.00005 -0.00012 0.00006 -0.00010 0.00012 0.00000 0.00003 0.00019 0.00004 -0.00016 0.00010 -0.00002 -0.00017 -0.00001 -0.00007 0.00008 0.00000 -0.00003 0.00004 -0.00011 -0.00028 0.00000 0.00032 0.00025 0.00020 0.00041 0.00035 0.00030 0.00045 0.00039 0.00034 -0.00018 -0.00030 -0.00032 -0.00014 -0.00016 0.00007 -0.00029 0.00069 0.00073 0.00075 0.00038 0.00042 0.00044 -0.00006 -0.00034 -0.00007 -0.00098 -0.00126 -0.00099 0.00019 0.00019 0.00005 0.00020 0.00020 0.00006 0.00027 0.00027 0.00013 -0.00036 -0.00038 -0.00044 -0.00047 -0.00030 -0.00032 0.00006 0.00030 0.00015 0.00014 0.00038 0.00022 0.00027 0.00051 0.00036 0.00042 0.00004 0.00010 -0.00028 0.00016 -0.00022 0.00079 0.00019 -0.00005 -0.00041 -0.00047 0.00002 -0.00001 0.00002 -0.00013 -0.00002 0.00007 0.00016 0.00005 0.00003 -0.00052 -0.00001 -0.00004 -0.00020 -0.00004 0.00001 -0.00002 0.00000 0.00012 0.00001 -0.00002 -0.00007 -0.00005 0.00080 0.00007 -0.00082 -0.00004 -0.00017 -0.00002 0.00020 -0.00011 -0.00016 -0.00059 -0.00051 -0.00056 0.00056 0.00034 0.00068 -0.00016 0.00020 -0.00008 -0.00012 0.00011 0.00005 0.00006 0.00024 -0.00025 -0.00015 0.00006 0.00003 -0.00003 0.00008 0.00030 -0.00020 0.00001 -0.00015 -0.00016 0.00020 0.00011 -0.00012 -0.00009 0.00006 0.00001 -0.00003 0.00002 0.00018 -0.00001 -0.00020 -0.00132 -0.00198 -0.00165 -0.00161 -0.00171 -0.00160 -0.00114 -0.00124 -0.00114 -0.00133 -0.00143 -0.00132 0.00125 0.00146 0.00145 -0.00012 -0.00031 -0.00020 0.00029 -0.00496 -0.00494 -0.00499 -0.00178 -0.00177 -0.00181 -0.00287 -0.00276 -0.00302 0.00049 0.00061 0.00035 0.00063 0.00088 0.00086 0.00055 0.00080 0.00078 0.00050 0.00074 0.00073 0.00176 0.00157 0.00163 0.00145 0.00163 0.00145 0.00087 0.00093 0.00090 0.00082 0.00088 0.00085 0.00050 0.00056 0.00053 -0.00036 0.00014 -0.00021 0.00029 -0.00008 0.00043 0.00050 0.00018 -0.00003 -0.00026 -0.00035 0.00004 0.00000 0.00002 -0.00005 -0.00001 0.00006 0.00011 0.00004 0.00001 -0.00044 -0.00004 -0.00006 -0.00022 -0.00003 0.00002 -0.00006 0.00001 0.00008 0.00003 -0.00010 -0.00006 -0.00003 0.00088 0.00005 -0.00092 0.00004 -0.00005 -0.00024 0.00025 -0.00016 -0.00017 -0.00052 -0.00045 -0.00053 0.00038 0.00020 0.00055 -0.00012 0.00021 -0.00007 -0.00019 0.00019 0.00000 0.00018 0.00022 -0.00016 -0.00023 0.00001 -0.00002 -0.00015 0.00014 0.00020 -0.00008 0.00002 -0.00011 0.00003 0.00024 -0.00004 -0.00003 -0.00011 -0.00010 -0.00001 -0.00009 0.00010 0.00019 -0.00003 -0.00016 -0.00143 -0.00226 -0.00165 -0.00129 -0.00146 -0.00140 -0.00073 -0.00089 -0.00084 -0.00088 -0.00104 -0.00099 0.00107 0.00116 0.00113 -0.00026 -0.00047 -0.00014 0.00000 -0.00427 -0.00421 -0.00424 -0.00140 -0.00135 -0.00137 -0.00293 -0.00310 -0.00309 -0.00048 -0.00065 -0.00064 0.00082 0.00106 0.00091 0.00075 0.00100 0.00084 0.00077 0.00101 0.00086 0.00140 0.00119 0.00119 0.00098 0.00133 0.00112 0.00093 0.00123 0.00105 0.00096 0.00126 0.00108 0.00077 0.00108 0.00089 0.00006 0.00019 -0.00011 0.00002 0.00008 0.00021 4.70287 3.09101 3.09781 3.67688 3.54013 2.61310 1.88197 2.36251 2.65172 1.88166 2.35572 2.74995 1.92230 1.93008 2.73356 1.92688 1.92763 2.93826 2.07902 2.08133 2.90623 2.08321 2.97357 2.08960 2.09542 2.89667 2.08866 1.96762 1.86211 1.75159 2.10386 1.85732 1.88752 1.61087 1.93889 1.91009 2.06791 2.02764 2.04557 2.08243 2.04655 2.03470 1.96955 1.80572 1.81541 1.92644 1.97978 1.95732 1.84243 1.93305 1.94941 1.92773 1.90378 1.90667 1.95396 1.84047 1.87164 1.94704 1.93453 1.91242 2.01307 1.90693 1.92332 1.86663 1.87127 1.87738 2.17270 1.94496 2.16552 2.13965 1.93093 2.21174 1.83584 -0.51159 -2.47797 -2.98043 -0.89829 1.14967 -0.92775 1.15439 -3.08084 1.35600 -2.84504 -0.79708 -1.43884 2.72386 0.68665 0.13349 -3.00715 -0.00706 -3.10673 -2.11529 2.08107 -0.04845 1.58828 -0.49854 -2.62806 -1.29930 2.88121 0.82205 1.31976 -0.78292 -2.84207 3.03371 -1.15915 0.93662 1.02290 3.11323 -1.07418 -1.19049 0.89984 2.99561 -2.54005 0.60249 1.70832 -1.43232 -0.38571 2.75684 1.14141 -3.01725 -1.00778 -3.08385 -0.95933 1.05015 -0.94758 1.17695 -3.09676 -2.83038 0.35529 1.26274 -1.83478 -0.74264 2.44303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000031 0.007103 0.001809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.422382e-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 1 1 1 1 2 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 2 3 4 11 13 15 27 15 16 28 16 12 23 24 14 25 26 12 17 18 15 19 14 20 21 16 22 2.4884 1.6356 1.6393 1.9459 1.8735 1.3828 0.9959 1.2502 1.4033 0.9957 1.2466 1.4552 1.0172 1.0214 1.4468 1.0197 1.0201 1.555 1.1002 1.1014 1.5379 1.1024 1.5735 1.1058 1.1089 1.5329 1.1053 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 15 16 12 12 23 14 14 25 1 1 1 12 12 17 9 9 9 11 11 15 2 2 2 14 14 20 10 10 10 13 13 16 5 5 6 7 7 8 1 1 1 1 1 1 2 5 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 4 11 4 11 11 13 27 28 23 24 24 25 26 26 12 17 18 17 18 18 11 15 19 15 19 19 14 20 21 20 21 21 13 16 22 16 22 22 6 12 12 8 14 14 112.6858 106.688 100.4115 120.5404 106.4194 108.1609 92.2819 111.099 109.45 118.5126 116.2005 117.2331 119.2923 117.2471 116.548 112.8541 103.4479 104.0192 110.3883 113.4223 112.1465 105.553 110.7429 111.7025 110.4642 109.0779 109.2453 111.9625 105.443 107.2259 111.5613 110.8395 109.5803 115.3385 109.2457 110.2003 106.9515 107.2226 107.5716 124.4871 111.4433 124.0695 122.5821 110.636 126.7327 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 3 4 11 2 2 2 3 3 3 4 4 4 1 1 1 27 27 28 28 23 23 23 24 24 24 25 25 25 26 26 26 1 1 1 17 17 17 18 18 18 9 9 11 11 19 19 2 2 2 20 20 20 21 21 21 10 10 13 13 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 2 2 2 11 11 11 11 11 11 11 11 11 13 13 13 15 15 16 16 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 13 13 13 12 17 18 12 17 18 12 17 18 14 20 21 6 12 8 14 11 15 19 11 15 19 13 16 22 13 16 22 9 15 19 9 15 19 9 15 19 5 6 5 6 5 6 10 16 22 10 16 22 10 16 22 7 8 7 8 7 105.2681 -29.1819 -141.8828 -170.6922 -51.3846 65.9513 -53.1145 66.1931 -176.471 77.7435 -162.9489 -45.613 -82.5008 155.9992 39.2774 7.6631 -172.27 -0.3969 -178.0022 -120.953 119.478 -2.533 91.0821 -28.487 -150.4979 -74.2762 165.2586 47.2773 75.6445 -44.8207 -162.8019 173.7717 -66.4752 53.6123 58.5649 178.318 -61.5944 -68.2542 51.4989 171.5865 -145.6146 34.452 97.8111 -82.1222 -22.1759 157.8908 65.3445 -172.9466 -57.8016 -176.7466 -55.0377 60.1073 -54.3362 67.3726 -177.4824 -162.1719 20.3458 72.3561 -105.1262 -42.5547 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2039999999999 AuxInfo=1/0/N:13,11,14,12,16,15,10,9,7,8,5,6,3,4,2,1/E:(13,14)/CRV:5.3,6.3,10.1,12.1,13.1,14.1/rA:28SSO1O1OO1OO1NNCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;;;;;s1;s9s11;s2;s10s13;s5s6s12;s7s8s14;s11;s11;s12;s13;s13;s14;s9;s9;s10;s10;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.100804 0.000000 1.452293 2.885918 0.000000 1.452430 2.885925 2.522779 0.000000 3.719018 5.798967 3.820096 3.429044 0.000000 3.643088 5.322518 4.515149 3.054266 2.267249 0.000000 5.833651 4.674825 6.123108 5.655398 8.848835 8.626597 0.000000 6.456641 5.024823 6.408041 6.765425 9.776325 9.783600 2.268534 0.000000 4.036190 5.513653 4.480394 4.517429 3.332236 2.945758 9.807649 10.363480 0.000000 4.966555 3.112313 5.112446 5.667501 8.634637 8.398088 3.636177 2.659821 8.447678 0.000000 1.766475 3.088903 2.604454 2.604533 3.510850 3.016784 7.419611 7.952047 2.438316 6.078950 0.000000 2.740139 4.500915 3.120444 3.231279 2.391307 2.437393 8.553834 9.154016 1.464099 7.445225 1.523922 0.000000 3.057185 1.805479 3.401449 3.401439 6.530231 6.350080 3.002501 3.472655 6.987980 2.453278 4.565582 5.780104 0.000000 4.483114 2.768837 4.830842 4.830798 8.038461 7.708997 2.409316 2.418501 8.256920 1.464214 5.820063 7.146896 1.529946 0.000000 3.144343 5.073802 3.685250 2.919681 1.358645 1.224833 8.560980 9.498285 2.392948 8.090585 2.507689 1.518304 6.091637 7.528559 0.000000 5.574457 4.147820 5.731932 5.739820 8.893776 8.743636 1.357010 1.225619 9.514016 2.405066 7.085428 8.305342 2.529979 1.517148 8.551807 0.000000 2.338018 3.116567 2.831911 3.498931 4.368358 4.044295 7.690364 7.922238 2.716065 5.821144 1.095707 2.161263 4.722511 5.831303 3.458877 7.167625 0.000000 2.330612 3.205864 3.503667 2.748514 4.005591 2.823814 7.479363 8.187964 2.693326 6.263408 1.096518 2.180855 4.775086 5.908398 2.778795 7.231282 1.779135 0.000000 2.971879 4.800752 2.807395 3.661913 2.414818 3.293735 8.716083 9.139941 2.100737 7.521585 2.165682 1.095331 5.920313 7.319393 2.150857 8.395320 2.487978 3.086143 0.000000 3.146106 2.390025 3.666096 2.994475 6.260138 6.000640 2.720461 3.882345 7.102369 3.401368 4.745626 5.842842 1.095599 2.164047 5.875890 2.780583 5.135383 4.853107 6.065338 0.000000 3.143476 2.398224 2.992761 3.655640 6.408045 6.608961 3.349476 3.434103 7.086912 2.731745 4.747445 5.799174 1.096400 2.172175 6.164303 2.769861 4.844633 5.185156 5.735330 1.760160 0.000000 4.827458 2.985220 5.449574 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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|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 -88.33184 -88.11086 -18.82793 -18.82583 -18.77746 -18.77645 -18.76693 -18.76653 -14.01539 -13.98952 -10.04929 -10.04774 -9.98415 -9.97303 -9.96365 -9.95091 -7.93650 -7.71739 -5.95591 -5.95330 -5.95174 -5.74133 -5.73524 -5.72494 -1.10197 -1.05156 -1.05083 -0.98083 -0.96403 -0.96305 -0.86691 -0.84813 -0.78414 -0.76259 -0.70356 -0.67372 -0.63326 -0.59173 -0.56446 -0.54343 -0.51492 -0.50868 -0.48387 -0.47511 -0.46984 -0.44747 -0.44090 -0.43512 -0.42843 -0.42641 -0.41871 -0.40886 -0.40722 -0.38744 -0.37620 -0.36884 -0.36674 -0.35302 -0.34982 -0.33785 -0.29615 -0.29439 -0.28724 -0.28470 -0.27136 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-0.92022 0.22344 0.44658 0.25397 -0.92040 0.10159 0.00379 0.06913 -0.26708 -0.97163 0.11949 0.16170 -0.34584 -0.11282 0.17070 -0.29223 -0.07292 0.12543 -0.31794 0.72586 -0.29475 0.07503 0.12665 0.21770 -0.09729 -0.33479 0.01529 0.00921 -0.21423 0.01577 0.39750 -0.00566 0.00493 -0.00897 0.00338 0.01538 0.01366 0.01266 -0.00925 0.00154 -0.00245 0.00349 -0.01476 -0.06457 -0.00145 -0.06353 -0.00011 -0.00688 -0.00281 0.00113 0.00119 0.00191 -0.00241 0.00019 -0.00206 0.00015 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74095 1.22750 0.97529 1.00676 1.14356 0.53964 1.79962 1.80001 1.80011 0.20888 0.20818 0.20780 0.73779 0.74536 0.74802 0.60178 0.36944 0.32132 0.74107 1.22731 0.97766 1.00830 1.08074 0.84940 1.78894 1.80178 1.80675 0.21197 0.21004 0.20928 0.58046 0.74597 0.80971 0.34793 0.68489 0.81414 1.13257 0.85904 0.95822 1.02249 1.22012 1.22811 0.94794 0.46352 0.45631 0.24156 1.13256 0.85904 0.95812 1.02289 1.21434 1.00559 1.17803 0.45645 0.27539 0.42158 1.13230 0.85942 0.95346 0.86570 1.24410 1.04720 1.18297 0.48482 0.23361 0.38130 1.13249 0.85918 0.97602 0.83556 1.04420 1.24920 1.10281 0.36662 0.39742 0.24279 1.13227 0.85946 0.95062 0.86661 1.19343 1.04023 1.24695 0.40414 0.22918 0.47412 1.13252 0.85916 0.97955 0.83681 1.09403 1.27029 1.02390 0.27532 0.42042 0.29924 1.15939 0.83097 0.84735 0.79399 0.92425 1.16835 0.97009 0.15448 0.50801 0.15342 1.15943 0.83091 0.84717 0.82152 0.96033 0.89315 1.20183 0.14013 0.14413 0.53280 1.17416 0.81403 0.72709 0.72522 0.83946 0.93216 0.96180 0.05556 0.19343 0.21161 1.17427 0.81412 0.73309 0.57165 0.81892 0.84555 0.96566 0.00564 0.04241 0.22165 1.17422 0.81416 0.71944 0.79094 0.81239 0.91936 0.96517 0.04785 0.19420 0.26116 1.17429 0.81411 0.73486 0.56663 0.85891 0.82473 0.94072 0.07731 0.02503 0.13948 1.17458 0.81393 0.80872 0.22451 0.74705 0.89369 0.82744 0.17640 0.11183 0.06393 1.17458 0.81392 0.81144 0.18763 0.87267 0.81538 0.77742 0.13589 0.10377 0.14843 0.50194 0.18299 0.50202 0.20709 0.51131 0.17006 0.50737 0.17449 0.50589 0.17090 0.51588 0.23011 0.50593 0.20818 0.50455 0.21436 0.50697 0.21665 0.50824 0.21406 0.47579 0.13746 0.47515 0.13359 1.6422 0.1076 2.8730 3.3110 -89.2194 -104.1365 -118.9545 7.4756 -14.2127 11.4837 14.8841 -0.0331 -14.8511 7.4756 -14.2127 11.4837 117.0231 -67.2284 -1.3559 -33.5759 -81.0060 46.0190 -5.5910 -4.3930 -9.4207 -1.6612 -6520.3394 -753.9544 -427.5563 236.3343 -378.5849 -95.1786 21.6814 35.8435 -12.4472 -1081.0915 -1325.8769 -213.0196 167.4337 -42.1706 35.7739 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 0 260.2039999999999 AuxInfo=1/0/N:11,12,15,9,5,6,3,4,1;13,14,16,10,7,8,2/E:(7,8);/CRV:3.3,6.1,7.1,8.1,9.3;3.3,6.1,7.1/rA:28S3S1O1O1OO1OO1NNCCCCC3C3HHHHHHHHHHHH/rB:;s1;s1;;;;;;;s1;s9s11;s2;s10s13;s5s6s12;s7s8s14;s11;s11;s12;s13;s13;s14;s9;s9;s10;s10;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488390 0.000000 1.635594 3.465062 0.000000 1.639304 3.349952 2.843836 0.000000 3.405921 5.845083 3.562336 3.138043 0.000000 4.235479 6.185391 5.047706 3.874082 2.330804 0.000000 5.944054 4.640890 6.567347 5.651023 8.682179 9.408089 0.000000 5.380350 5.118810 5.810073 4.696032 7.404087 8.476363 2.325296 0.000000 4.180071 5.759595 4.592958 4.885555 3.598171 2.860568 9.959952 9.453303 0.000000 3.243346 3.347379 3.219738 3.354625 5.748908 7.094200 3.643776 2.810093 7.385919 0.000000 1.945858 3.424694 2.874157 2.908978 3.313864 3.243529 7.574441 7.207747 2.397673 5.168937 0.000000 2.924831 4.895045 3.299821 3.591649 2.414999 2.466251 8.815472 8.134894 1.455156 6.062376 1.554975 0.000000 3.173876 1.873541 4.179717 3.168722 6.208627 6.706355 2.995499 3.397140 7.004035 2.552954 4.615181 5.940469 0.000000 3.731489 2.862024 4.167833 3.783728 6.622255 7.586068 2.415583 2.487834 7.861674 1.446770 5.499553 6.655695 1.573502 0.000000 3.367839 5.565842 3.916807 3.295781 1.382769 1.250176 8.907979 7.931429 2.463331 6.249111 2.540753 1.537943 6.186027 6.892615 0.000000 4.963469 4.198897 5.468989 4.579761 7.488061 8.426571 1.403257 1.246561 9.083487 2.429998 6.740100 7.840782 2.496426 1.532884 7.850674 0.000000 2.447960 3.300920 3.057488 3.757213 4.237392 4.217149 7.781427 7.660486 2.634838 5.425741 1.100186 2.195529 4.837909 5.681521 3.498655 7.048466 0.000000 2.457182 3.476833 3.755724 2.942378 3.743035 3.056149 7.481057 7.230019 2.759577 5.537690 1.101382 2.234399 4.511382 5.644252 2.772684 6.755314 1.826755 0.000000 3.036211 5.132096 2.823685 3.911492 2.459998 3.304754 8.959525 8.181429 2.125821 5.890718 2.180315 1.102385 6.194449 6.669735 2.167528 7.911042 2.531832 3.118817 0.000000 4.159296 2.415808 5.234862 4.102418 7.175554 7.446675 2.667136 3.732444 7.739717 3.493899 5.381782 6.789154 1.105752 2.231011 7.044411 2.714538 5.536339 5.123372 7.130005 0.000000 2.919172 2.443422 4.140058 2.390381 5.523615 5.931693 3.516430 3.348145 6.632528 2.810172 4.322405 5.523934 1.108900 2.224193 5.519528 2.808310 4.788600 4.098259 5.878068 1.809472 0.000000 4.321014 2.991056 4.578642 4.686265 7.414907 8.375337 2.524105 3.247076 8.332469 2.102179 5.977951 7.202444 2.174273 1.105291 7.629266 2.143456 5.962953 6.184819 7.153369 2.532344 3.105303 0.000000 4.847617 6.406717 4.973656 5.702425 4.157064 3.693811 10.695361 10.188082 1.017216 7.964260 3.158958 2.136672 7.755605 8.517329 3.210934 9.801886 3.145202 3.678096 2.352372 8.516410 7.461107 8.916246 0.000000 4.727902 6.232663 5.365525 5.169118 3.874779 2.482294 10.323061 9.815434 1.021351 7.959148 2.921001 2.114951 7.367540 8.350015 2.568637 9.482448 3.313814 2.911549 2.979287 8.031739 6.893783 8.886217 1.740328 0.000000 2.885514 3.187773 2.474153 3.453661 5.472724 6.912781 4.472870 3.825596 6.860806 1.019681 4.732251 5.567190 2.997890 2.139267 5.950978 3.373671 4.857310 5.274986 5.266228 3.988885 3.336981 2.455929 7.342088 7.531979 0.000000 3.322650 3.950329 3.363490 2.995675 5.278811 6.718414 3.997160 2.560307 7.371920 1.020091 5.256610 5.981426 2.983115 2.117803 5.921545 2.628089 5.701597 5.581160 5.836621 3.943071 2.858309 2.994151 7.993055 7.879834 1.734974 0.000000 4.030833 6.405432 4.313366 3.358422 0.995896 2.454729 8.824048 7.382570 4.378713 6.069996 4.088565 3.294619 6.520998 6.923650 1.973655 7.610192 5.085718 4.329951 3.449011 7.455269 5.713590 7.808751 4.986367 4.480199 5.941043 5.458480 0.000000 6.748255 5.571456 7.387848 6.279749 9.292493 10.009138 0.995733 2.408693 10.756094 4.378677 8.390521 9.589745 3.844881 3.287470 9.567439 1.972601 8.664715 8.248675 9.755299 3.472639 4.190992 3.476475 11.520859 11.075190 5.278134 4.572816 9.345117 0.000000 0.8789853 0.1882216 0.1748773 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 6974 LenP2D= 21494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.62D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1590.72689752520 -1590.17829541505 0.548602110151 -1591.13667066122 -0.958375246172 -1591.14702133110 -0.010350669877 -1591.36797492525 -0.220953594147 -1591.44453810181 -0.076563176559 -1591.45934876859 -0.014810666779 -1591.46102425943 -0.001675490844 -1591.46120531516 -0.000181055728 -1591.46121313305 -0.000007817893 -1591.46121873426 -0.000005601211 -1591.46112275994 0.000095974321 -1591.46112293729 -0.000000177346 -1591.46112284831 0.000000088973 -1591.46112308096 -0.000000232649 -1591.46112310788 -0.000000026913 -1591.46112310863 -0.000000000751 -1591.46112310881 -0.000000000181 -1591.46112310886 -0.000000000047 -1591.46112310883 0.000000000030 -1591.46112311 20 1.588258660019e+03 -6.673953271278e+03 2.036281700614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 2818572288 MDV= 2616415833 LenX= 2616415833 LenY= 2616375392 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.46072972e-01 4.23259852e-02 1.13033096e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009880510 0.072203328 0.048865673 -0.043650623 0.069035053 0.056649857 -0.009274463 0.015587002 -0.183945262 0.019600500 -0.169089422 0.070280643 0.003804323 0.000933747 -0.028040999 0.007155395 -0.010341724 0.041387848 0.017602865 -0.020303920 0.017491810 -0.028643251 0.009041899 -0.019359773 0.001814625 0.010739400 0.002390747 -0.000508890 0.009849870 0.000729542 0.028285168 0.041965751 0.025094985 0.000808022 -0.005209254 -0.006321250 -0.009366443 -0.035277103 -0.016882735 0.003957891 0.012152843 0.003634416 -0.014531664 0.001818955 -0.014453639 0.011578166 0.008889491 -0.000331095 0.001246491 0.004358889 -0.002351110 0.001952410 -0.002405802 0.004825382 -0.001270398 0.000154346 -0.003881221 -0.000965351 -0.004886763 0.003594801 -0.002976379 0.003890208 -0.004927592 0.004346746 -0.012523018 0.012486321 0.009128752 0.004359313 -0.009114127 -0.001610549 0.001941504 0.011891354 0.011845662 0.007099593 -0.003247534 -0.013332701 0.002461186 -0.005464613 0.001863676 -0.011475349 0.003816538 -0.008740490 -0.004970025 -0.004818966 0.183945262 0.034167535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1591.58230485435 -1591.58232642886 -0.000021574511 -1591.58232495138 0.000001477481 -1591.58232634007 -0.000001388691 -1591.58232675115 -0.000000411079 -1591.58232678749 -0.000000036345 -1591.58232679980 -0.000000012313 -1591.58232680151 -0.000000001708 -1591.58232680189 -0.000000000374 -1591.58232680193 -0.000000000043 -1591.58232680191 0.000000000024 -1591.58232680 11 1.585963291555e+03 -6.634402241459e+03 2.018845659797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 2818572288 MDV= 2616415833 LenX= 2616415833 LenY= 2616375392 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.288778 -88.105840 -18.834606 -18.819002 -18.792333 -18.785789 -18.783302 -18.775828 -14.020411 -13.974343 -10.062163 -10.043793 -9.995141 -9.976996 -9.962095 -9.940941 -7.881072 -7.705105 -5.901536 -5.898981 -5.897513 -5.728251 -5.725189 -5.713926 -1.042910 -1.024692 -0.974598 -0.964262 -0.945833 -0.891040 -0.855807 -0.817155 -0.741663 -0.722395 -0.674824 -0.659006 -0.611448 -0.573493 -0.558615 -0.539341 -0.522352 -0.484895 -0.476292 -0.454646 -0.450692 -0.438443 -0.434908 -0.427285 -0.418953 -0.415648 -0.411871 -0.408116 -0.392242 -0.388843 -0.376234 -0.370925 -0.352307 -0.350658 -0.339639 -0.320642 -0.299407 -0.284373 -0.267496 -0.260912 -0.258976 -0.254514 -0.252803 -0.242739 -0.224896 -0.219610 -0.181692 -0.161326 -0.079819 -0.063200 -0.061719 -0.034951 -0.007872 0.019398 0.024136 0.031854 0.043985 0.078776 0.083006 0.093976 0.098583 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74111 1.22726 0.97873 1.00561 1.15039 0.64048 1.79767 1.79501 1.79681 0.21077 0.20884 0.21004 0.68800 0.67943 0.68399 0.59996 0.27039 0.48047 0.74114 1.22720 0.97954 1.00752 1.08720 0.90162 1.79445 1.80098 1.79656 0.21251 0.21125 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0.18220 -0.01263 1.17468 0.81398 0.81170 0.23196 0.73765 0.90982 0.77775 0.14907 0.10735 0.09255 1.17471 0.81388 0.81378 0.23633 0.80313 0.84067 0.76853 0.13275 0.13350 0.10840 0.50331 0.19071 0.50197 0.19861 0.50738 0.18514 0.50248 0.18519 0.49774 0.18289 0.50944 0.22544 0.49449 0.19484 0.48756 0.18632 0.48959 0.18624 0.48945 0.19220 0.46812 0.13915 0.47211 0.14618 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 S S O O O O O O N N C C C C C C H H H H H H H H H H H H 0.835049 0.027089 -0.528833 -0.525809 -0.384671 -0.225904 -0.421086 -0.215376 -0.602660 -0.609370 -0.575296 -0.154916 -0.764531 -0.084959 0.193497 0.174328 0.305983 0.299416 0.307476 0.312323 0.319370 0.265121 0.310669 0.326115 0.324173 0.318354 0.392738 0.381712 0.00000 1.31832480e+00 4.13699232e-01 9.34350210e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3508 1.0515 2.3749 4.2396 -86.8677 -111.9158 -112.1097 12.4044 -11.5833 2.0477 16.7634 -8.2847 -8.4786 12.4044 -11.5833 2.0477 42.4028 -69.6709 -41.3463 16.2996 8.8320 27.3407 25.0364 -48.1702 -14.1847 30.4312 -4932.1052 -807.7336 -852.8091 368.6378 -3.6392 -85.0412 -102.6183 208.8065 -90.4694 -1067.6661 -1151.6558 -261.7294 -119.7277 4.6749 -78.9995 0 -1591.5823268 4.452E-9 4.262E-5 12.4631474,-6.1594806,-6.3036668,9.2223552,-8.6119276,1.5224331 C01 [X(C6H12N2O6S2)] 1.3183248 0.4136992 0.9343502 @ -0.000016601 0.000009726 -0.000056143 -0.000060380 -0.000081489 -0.000026522 0.000024808 0.000003153 -0.000031590 0.000028519 0.000004335 0.000054049 -0.000023909 0.000010534 0.000014767 0.000023578 -0.000027128 0.000022258 0.000037950 0.000029644 0.000005500 0.000028418 -0.000061447 -0.000079783 -0.000009440 0.000004637 0.000040618 -0.000025916 0.000009201 0.000015754 0.000001490 -0.000048260 -0.000042125 -0.000014400 0.000010854 -0.000017888 0.000060692 0.000061492 0.000058051 0.000108993 -0.000032177 -0.000192904 -0.000053415 0.000010588 0.000022267 -0.000040593 0.000094627 0.000135629 0.000017342 0.000008086 -0.000023196 0.000003451 0.000015864 0.000015403 -0.000006961 -0.000004640 -0.000009350 -0.000008432 -0.000016651 0.000033045 -0.000017746 0.000017843 0.000012517 -0.000005552 0.000018403 0.000001128 0.000018547 0.000002070 -0.000029041 0.000006335 0.000001798 -0.000004324 -0.000065745 -0.000036755 0.000019039 -0.000029242 0.000000588 0.000053976 0.000010988 -0.000011615 0.000014230 0.000007221 0.000006719 -0.000005365 260.2039999999999 AuxInfo=1/0/N:11,12,15,9,5,6,3,4,1;13,14,16,10,7,8,2/E:(7,8);/CRV:3.3,6.1,7.1,8.1,9.3;3.3,6.1,7.1/rA:28S3S1O1O1OO1OO1NNCCCCC3C3HHHHHHHHHHHH/rB:;s1;s1;;;;;;;s1;s9s11;s2;s10s13;s5s6s12;s7s8s14;s11;s11;s12;s13;s13;s14;s9;s9;s10;s10;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000121714 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C6H12N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2039999999999 0 1 AuxInfo=1/0/N:11,12,15,9,5,6,3,4,1;13,14,16,10,7,8,2/E:(7,8);/CRV:3.3,6.1,7.1,8.1,9.3;3.3,6.1,7.1/rA:28S3S1O1O1OO1OO1NNCCCCC3C3HHHHHHHHHHHH/rB:;s1;s1;;;;;;;s1;s9s11;s2;s10s13;s5s6s12;s7s8s14;s11;s11;s12;s13;s13;s14;s9;s9;s10;s10;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24215.inp" -scrdir="/scratch/" chk=000121714-Freq.chk nprocshared=12 mem=21GB #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 000121714 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 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000229 0.000081 0.095512 0.032209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.365319e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.0109863399 200 456 200 71 71 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 28 28 28 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 0 260.2039999999999 AuxInfo=1/0/N:11,12,15,9,5,6,3,4,1;13,14,16,10,7,8,2/E:(7,8);/CRV:3.3,6.1,7.1,8.1,9.3;3.3,6.1,7.1/rA:28S3S1O1O1OO1OO1NNCCCCC3C3HHHHHHHHHHHH/rB:;s1;s1;;;;;;;s1;s9s11;s2;s10s13;s5s6s12;s7s8s14;s11;s11;s12;s13;s13;s14;s9;s9;s10;s10;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488390 0.000000 1.635594 3.465062 0.000000 1.639304 3.349952 2.843835 0.000000 3.405921 5.845083 3.562335 3.138043 0.000000 4.235479 6.185391 5.047706 3.874083 2.330805 0.000000 5.944054 4.640890 6.567347 5.651023 8.682179 9.408089 0.000000 5.380350 5.118810 5.810073 4.696032 7.404087 8.476364 2.325296 0.000000 4.180071 5.759596 4.592958 4.885554 3.598171 2.860567 9.959953 9.453303 0.000000 3.243345 3.347379 3.219738 3.354625 5.748908 7.094200 3.643776 2.810093 7.385920 0.000000 1.945859 3.424695 2.874158 2.908977 3.313864 3.243528 7.574442 7.207747 2.397673 5.168937 0.000000 2.924831 4.895045 3.299821 3.591648 2.414999 2.466251 8.815472 8.134894 1.455156 6.062375 1.554974 0.000000 3.173876 1.873540 4.179717 3.168722 6.208627 6.706355 2.995500 3.397141 7.004036 2.552954 4.615181 5.940469 0.000000 3.731489 2.862023 4.167833 3.783727 6.622255 7.586067 2.415583 2.487834 7.861675 1.446770 5.499553 6.655694 1.573502 0.000000 3.367838 5.565842 3.916806 3.295781 1.382769 1.250177 8.907979 7.931429 2.463331 6.249110 2.540753 1.537943 6.186026 6.892615 0.000000 4.963469 4.198897 5.468989 4.579762 7.488061 8.426571 1.403256 1.246561 9.083488 2.429998 6.740100 7.840782 2.496426 1.532884 7.850674 0.000000 2.447961 3.300920 3.057489 3.757213 4.237393 4.217149 7.781427 7.660487 2.634839 5.425741 1.100186 2.195529 4.837908 5.681521 3.498656 7.048467 0.000000 2.457181 3.476833 3.755724 2.942377 3.743035 3.056148 7.481057 7.230019 2.759577 5.537689 1.101382 2.234399 4.511381 5.644251 2.772684 6.755314 1.826756 0.000000 3.036210 5.132096 2.823684 3.911491 2.459997 3.304754 8.959524 8.181429 2.125822 5.890717 2.180315 1.102385 6.194448 6.669734 2.167527 7.911042 2.531832 3.118817 0.000000 4.159296 2.415808 5.234863 4.102418 7.175555 7.446675 2.667137 3.732444 7.739718 3.493899 5.381783 6.789154 1.105752 2.231011 7.044411 2.714539 5.536340 5.123372 7.130005 0.000000 2.919172 2.443422 4.140057 2.390381 5.523615 5.931692 3.516430 3.348146 6.632528 2.810172 4.322404 5.523933 1.108900 2.224193 5.519527 2.808311 4.788600 4.098258 5.878067 1.809473 0.000000 4.321014 2.991055 4.578642 4.686265 7.414908 8.375337 2.524105 3.247077 8.332470 2.102179 5.977951 7.202443 2.174273 1.105292 7.629266 2.143456 5.962953 6.184819 7.153369 2.532345 3.105304 0.000000 4.847618 6.406718 4.973656 5.702425 4.157064 3.693810 10.695362 10.188082 1.017216 7.964260 3.158958 2.136672 7.755605 8.517329 3.210934 9.801887 3.145202 3.678096 2.352373 8.516410 7.461107 8.916246 0.000000 4.727902 6.232664 5.365526 5.169118 3.874779 2.482294 10.323061 9.815435 1.021351 7.959148 2.921001 2.114951 7.367541 8.350015 2.568637 9.482449 3.313814 2.911549 2.979288 8.031739 6.893783 8.886218 1.740328 0.000000 2.885514 3.187773 2.474154 3.453661 5.472724 6.912781 4.472869 3.825596 6.860806 1.019681 4.732251 5.567190 2.997890 2.139267 5.950978 3.373671 4.857310 5.274986 5.266228 3.988885 3.336980 2.455928 7.342089 7.531979 0.000000 3.322650 3.950329 3.363490 2.995675 5.278811 6.718414 3.997160 2.560307 7.371920 1.020090 5.256610 5.981426 2.983116 2.117804 5.921545 2.628090 5.701598 5.581160 5.836620 3.943071 2.858310 2.994152 7.993055 7.879834 1.734974 0.000000 4.030833 6.405433 4.313365 3.358422 0.995896 2.454730 8.824048 7.382570 4.378713 6.069996 4.088565 3.294620 6.520998 6.923651 1.973655 7.610192 5.085719 4.329951 3.449010 7.455270 5.713590 7.808751 4.986367 4.480199 5.941043 5.458480 0.000000 6.748255 5.571456 7.387849 6.279750 9.292494 10.009139 0.995733 2.408693 10.756095 4.378677 8.390522 9.589745 3.844882 3.287470 9.567439 1.972601 8.664716 8.248675 9.755299 3.472639 4.190992 3.476476 11.520860 11.075190 5.278134 4.572817 9.345117 0.000000 C6H12N2O6S2 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 0 260.2039999999999 AuxInfo=1/0/N:11,12,15,9,5,6,3,4,1;13,14,16,10,7,8,2/E:(7,8);/CRV:3.3,6.1,7.1,8.1,9.3;3.3,6.1,7.1/rA:28S3S1O1O1OO1OO1NNCCCCC3C3HHHHHHHHHHHH/rB:;s1;s1;;;;;;;s1;s9s11;s2;s10s13;s5s6s12;s7s8s14;s11;s11;s12;s13;s13;s14;s9;s9;s10;s10;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8789854 0.1882216 0.1748773 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= 8256 NPrTT= 40840 LenC2= 6974 LenP2D= 21494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.62D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1590.82203340041 -1591.02681703508 -0.204783634667 -1591.22435274322 -0.197535708143 -1588.87661113017 2.347741613052 -1591.31554320392 -2.438932073749 -1590.16991863305 1.145624570868 -1591.46759263677 -1.297674003717 -1590.44952799803 1.018064638739 -1591.37536278381 -0.925834785780 -1591.55192094300 -0.176558159194 -1591.57640844211 -0.024487499112 -1591.57888064397 -0.002472201860 -1591.58208160534 -0.003200961365 -1591.58222578223 -0.000144176893 -1591.58225020180 -0.000024419573 -1591.58225363603 -0.000003434227 -1591.58234666499 -0.000093028954 -1591.58234465152 0.000002013463 -1591.58234691142 -0.000002259898 -1591.58234691880 -0.000000007374 -1591.58234714055 -0.000000221753 -1591.58234716022 -0.000000019675 -1591.58234716137 -0.000000001150 -1591.58234716223 -0.000000000861 -1591.58234716228 -0.000000000042 -1591.58234716225 0.000000000024 -1591.58234716228 -0.000000000022 -1591.58234716 27 1.585963087507e+03 -6.634401825848e+03 2.018845404839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217784. IVT= 142534 IEndB= 142534 NGot= 2818572288 MDV= 2616414705 LenX= 2616414705 LenY= 2616374264 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.05D-14 1.15D-09 XBig12= 1.85D+03 2.86D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.05D-14 1.15D-09 XBig12= 4.69D+02 4.66D+00. 84 vectors produced by pass 2 Test12= 1.05D-14 1.15D-09 XBig12= 2.70D+00 2.79D-01. 84 vectors produced by pass 3 Test12= 1.05D-14 1.15D-09 XBig12= 2.16D-03 4.15D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.15D-09 XBig12= 3.55D-07 4.45D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.15D-09 XBig12= 2.02D-11 4.28D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.15D-09 XBig12= 2.46D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.024 -6.923 141.816 5.106 7.011 117.186 523.416 57.222 407.152 40.430 36.072 318.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1290.600S 2017-08-27T23:44:54.000+02:00 -88.28878 -88.10586 -18.83460 -18.81901 -18.79232 -18.78580 -18.78330 -18.77584 -14.02042 -13.97434 -10.06216 -10.04380 -9.99514 -9.97698 -9.96210 -9.94094 -7.88108 -7.70512 -5.90154 -5.89899 -5.89752 -5.72826 -5.72520 -5.71394 -1.04290 -1.02470 -0.97460 -0.96426 -0.94584 -0.89104 -0.85581 -0.81716 -0.74166 -0.72240 -0.67483 -0.65901 -0.61145 -0.57349 -0.55861 -0.53934 -0.52235 -0.48490 -0.47629 -0.45464 -0.45069 -0.43844 -0.43490 -0.42729 -0.41896 -0.41565 -0.41187 -0.40812 -0.39224 -0.38884 -0.37623 -0.37092 -0.35231 -0.35066 -0.33964 -0.32064 -0.29940 -0.28438 -0.26750 -0.26092 -0.25897 -0.25452 -0.25280 -0.24274 -0.22490 -0.21962 -0.18169 -0.16133 -0.07982 -0.06321 -0.06172 -0.03495 -0.00789 0.01940 0.02414 0.03185 0.04398 0.07877 0.08300 0.09397 0.09858 0.10965 0.12215 0.13500 0.13737 0.14822 0.15380 0.16031 0.16845 0.17330 0.18390 0.19196 0.20314 0.21415 0.24512 0.26352 0.26820 0.27426 0.28154 0.29007 0.30597 0.31706 0.33202 0.34132 0.34948 0.36208 0.38037 0.38747 0.39876 0.40918 0.41948 0.42117 0.42978 0.45600 0.46628 0.47076 0.48859 0.49558 0.50767 0.52056 0.53399 0.56486 0.58151 0.58984 0.60012 0.60856 0.61278 0.62992 0.65680 0.66380 0.68026 0.69771 0.70406 0.72003 0.73127 0.74733 0.75552 0.76166 0.77958 0.79227 0.80074 0.80519 0.81159 0.82354 0.84413 0.85137 0.85798 0.87522 0.91734 0.92624 0.93703 0.97398 1.00199 1.01074 1.01533 1.04639 1.06372 1.06573 1.11148 1.13397 1.14541 1.17205 1.19659 1.26243 1.34001 1.35720 1.40253 1.47270 1.58400 1.60166 1.68694 1.68893 5.06749 5.08059 5.11972 5.12697 5.15959 5.26037 7.22804 7.36423 22.34685 22.37897 22.51087 22.54992 22.57632 22.60945 31.42670 31.47903 41.37736 41.40628 41.44283 41.44902 41.50992 41.51687 191.43834 191.59989 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 S S O O O O O O N N C C C C C C H H H H H H H H H H H H 0.835076 0.027073 -0.528852 -0.525774 -0.384645 -0.225873 -0.421046 -0.215366 -0.602618 -0.609444 -0.575251 -0.154879 -0.764550 -0.084821 0.193338 0.174250 0.305931 0.299403 0.307460 0.312328 0.319391 0.265114 0.310675 0.326100 0.324180 0.318360 0.392738 0.381703 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 S S O O O O O O N N C C C C C C 0.835076 0.027073 -0.528852 -0.525774 0.008093 -0.225873 -0.039343 -0.215366 0.034157 0.033096 0.030083 0.152580 -0.132832 0.180294 0.193338 0.174250 0.00000 1.24665104e+00 -1.00378388e+00 -4.68012431e-01 2.60024181e+02 -6.92264387e+00 1.41816356e+02 5.10578301e+00 7.01102049e+00 1.17185590e+02 -2.8007 -0.0026 -0.0011 -0.0003 3.3499 12.2255 17.3798 26.9407 33.1268 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 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 17.0950 26.6879 33.1133 39.5856 51.5760 62.5227 67.1850 79.1749 117.8091 145.2336 162.3164 177.7691 189.5166 202.7108 221.6023 237.5952 249.9864 272.1337 278.1332 291.8228 330.7774 350.4166 395.2074 421.0542 436.7301 478.1869 484.4524 489.8136 558.1825 573.0467 592.1951 596.8848 619.7834 647.1570 712.5661 733.7278 758.4535 794.3804 800.3455 837.6302 878.4164 943.5937 955.6723 1018.5662 1037.8860 1060.0521 1083.0072 1098.7970 1115.7845 1126.3753 1177.7180 1217.5343 1224.0687 1234.5280 1265.7294 1273.6963 1307.5942 1327.7449 1375.0535 1380.8255 1400.3448 1401.2190 1605.7459 1612.7252 1663.6122 1678.8702 2974.0424 3031.9782 3060.1687 3065.5403 3072.2164 3163.6164 3512.7165 3512.8706 3518.8718 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