Gaussian 09 GINC-KIMIK2157 CBGUSER 000002878 EM64L-G09RevD.01 13-Apr-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 257.09516099999985 0 1 AuxInfo=1/0/N:9,10,14,15,16,17,8,12,18,13,11,7,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,17.1,18.4/rA:32P4OO1OOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s8s9;s7s8;s11;s2s3s11;s12;s12;s14;s15;s1s16s17;s8;s9;s9;s10;s10;s7;s7;s14;s15;s16;s17;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19529.inp" -scrdir="/scratch/" chk=000002878.chk nprocshared=12 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 000002878 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 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 4 5 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 4 5 6 18 13 30 13 31 32 11 24 25 9 10 11 19 10 20 21 22 23 12 13 14 15 16 26 17 27 18 28 18 29 1.6212 1.6212 1.5013 1.7661 1.359 0.981 1.2262 0.9809 0.9809 1.4748 1.02 1.02 1.4825 1.4826 1.5209 1.0843 1.5005 1.086 1.0782 1.0857 1.0787 1.5377 1.538 1.3723 1.3724 1.3949 1.0846 1.3949 1.0849 1.3948 1.0863 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 13 1 1 11 11 24 9 9 10 10 11 8 8 10 10 20 8 8 9 9 22 7 7 7 8 8 12 11 11 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 1 1 1 1 1 1 2 4 5 7 7 7 8 8 8 8 8 9 9 9 9 9 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 18 18 18 5 6 18 6 18 18 30 31 32 24 25 25 11 19 11 19 19 20 21 20 21 21 22 23 22 23 23 8 12 13 12 13 13 14 15 15 3 11 11 16 26 26 17 27 27 18 28 28 18 29 29 16 17 17 101.6466 112.7958 105.1192 112.8138 105.1006 117.7819 111.849 118.7913 118.7892 109.6735 109.9197 105.8692 117.982 117.6567 117.9827 117.9057 114.3324 117.1805 124.0246 117.1647 117.393 111.9381 117.2551 123.3763 117.2252 117.6545 112.1589 105.9022 110.4139 108.2386 113.529 108.0549 110.4716 118.3309 118.3326 123.3366 121.9668 113.7667 124.1636 118.3309 123.5702 118.0831 118.3326 123.5802 118.0818 120.0034 119.5568 120.439 119.9983 119.4394 120.5619 119.9972 120.0045 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 5 6 18 4 6 18 4 4 5 5 6 6 30 30 24 24 24 25 25 25 11 11 19 19 11 11 19 19 9 9 9 10 10 10 19 19 19 20 20 21 21 7 7 8 8 13 13 7 7 8 8 12 12 11 11 15 15 11 11 14 14 12 12 26 26 12 12 27 27 14 14 28 28 15 15 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 5 5 5 18 18 18 18 18 18 13 13 11 11 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 31 31 31 32 32 32 16 17 16 17 16 17 3 11 8 12 13 8 12 13 20 21 20 21 22 23 22 23 7 12 13 7 12 13 7 12 13 22 23 22 23 14 15 14 15 14 15 2 3 2 3 2 3 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 1 17 1 17 1 16 1 16 73.5011 -47.5671 -177.1562 -73.5066 47.549 177.1364 -53.4165 126.6326 53.4112 -126.5398 -179.9985 0.0505 -1.2035 -177.6583 175.0462 -61.6591 59.376 59.042 -177.6632 -56.6281 -144.7518 3.8335 -1.1232 147.4621 144.7149 -3.22 0.6816 -147.2533 86.3396 -34.9669 -157.8652 156.266 34.9594 -87.9389 -58.4578 -179.7643 57.3373 0.0616 138.519 -137.5734 0.8841 149.6988 -30.2944 -91.5558 88.451 30.0026 -149.9906 -64.6354 118.9995 -178.8937 4.7413 56.3639 -120.0011 -179.979 1.4968 0.0139 -178.5103 179.979 -0.8849 -0.0139 179.1223 -0.006 -179.6729 178.6003 -1.0666 0.006 179.7997 -179.1783 0.6154 -179.9521 -0.0012 -0.2882 179.6628 179.9521 0.0012 0.1608 -179.7902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8769 LenP2D= 28579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.77D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00277 0.00337 0.00614 0.00756 0.01410 0.01659 0.01947 0.02044 0.02145 0.02156 0.02162 0.02208 0.02237 0.02271 0.02312 0.02383 0.02426 0.02521 0.02971 0.03151 0.03242 0.03652 0.04032 0.04732 0.05581 0.06696 0.07950 0.09378 0.09664 0.10645 0.10857 0.11701 0.12718 0.13588 0.14879 0.15674 0.15971 0.15999 0.16001 0.16005 0.16017 0.16023 0.16056 0.16204 0.16488 0.17526 0.18219 0.19834 0.21346 0.22008 0.22666 0.24174 0.24753 0.25031 0.25158 0.26761 0.27442 0.28323 0.28936 0.30018 0.30332 0.32174 0.33241 0.34826 0.35256 0.35279 0.35315 0.35381 0.35428 0.35468 0.35542 0.36232 0.36337 0.37452 0.42572 0.43601 0.44369 0.44576 0.46478 0.47328 0.47632 0.49945 0.50099 0.51144 0.51204 0.51221 0.52803 0.66721 0.92975 RFO step: Lambda=-1.06817674D-07. 1 2 3 0.00146471 0.00000147 0.00000000 0.00000104 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.28262 3.28344 3.01490 3.45846 2.65750 1.88057 2.36071 1.87311 1.87329 2.79926 1.93659 1.93320 2.89534 2.89499 2.91377 2.07259 2.90227 2.06661 2.06681 2.06600 2.06521 2.91333 2.94325 2.68064 2.67049 2.66057 2.07228 2.66645 2.06743 2.67131 2.06749 2.66806 2.07066 1.80700 1.99750 1.77703 1.99481 1.77798 2.07368 1.91053 1.99112 1.99012 1.99988 1.99132 1.99239 2.11586 2.03245 2.16919 2.00050 1.94473 2.06144 2.05372 2.07514 2.04450 1.99819 2.04208 2.07369 2.07363 2.04477 1.99865 1.88043 1.93069 1.87970 1.97155 1.88069 1.91773 2.10719 2.09445 2.08108 2.12404 1.92743 2.22914 2.10801 2.09476 2.08042 2.10443 2.06206 2.11660 2.07978 2.10276 2.10064 2.08372 2.10698 2.09248 2.11864 2.05520 2.10934 1.66381 -0.51871 -2.77880 -1.66526 0.51899 2.77808 -0.89931 2.23826 0.96391 -2.18170 -3.11067 0.02690 0.01505 3.08518 2.86192 -1.25849 0.83754 0.51914 2.68192 -1.50523 -2.38771 0.12849 0.07583 2.59202 2.46659 -0.05143 -0.02942 -2.54744 1.24400 -0.89382 -3.01547 2.51970 0.38188 -1.73977 -1.24995 2.89542 0.77377 -0.02292 2.49945 -2.54642 -0.02405 2.75910 -0.41548 -1.41461 1.69399 0.68600 -2.48859 -1.07167 1.99305 -3.09587 -0.03115 1.03254 -2.18593 3.11524 -0.02941 0.00639 -3.13826 -3.11238 0.04428 -0.00329 -3.12981 -0.00567 3.13378 3.13896 -0.00478 -0.00044 -3.13928 3.12561 -0.01323 3.13930 0.00185 -0.00015 -3.13760 -3.13641 0.00118 0.00245 3.14004 0.00001 0.00001 -0.00012 -0.00001 -0.00003 0.00000 0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00022 -0.00026 -0.00018 0.00010 0.00002 -0.00001 0.00002 0.00002 0.00010 0.00003 0.00005 -0.00002 -0.00006 -0.00003 0.00007 0.00019 0.00005 0.00004 0.00001 0.00008 0.00007 -0.00010 -0.00004 0.00007 0.00006 0.00001 0.00000 0.00001 0.00006 0.00003 0.00005 0.00003 0.00008 -0.00004 -0.00002 -0.00014 0.00005 0.00009 0.00004 -0.00024 -0.00025 -0.00011 0.00003 0.00015 0.00050 -0.00038 0.00021 -0.00021 -0.00012 -0.00004 0.00031 0.00002 0.00003 -0.00018 0.00034 -0.00023 0.00029 -0.00027 -0.00007 0.00006 -0.00004 0.00002 -0.00025 0.00011 0.00011 0.00011 -0.00008 -0.00004 -0.00002 -0.00008 0.00007 0.00001 0.00005 -0.00005 0.00004 -0.00006 0.00002 0.00005 -0.00004 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00008 -0.00007 0.00022 0.00037 0.00029 -0.00037 -0.00045 -0.00038 0.00089 0.00090 0.00098 0.00099 0.00090 0.00091 0.00019 -0.00028 0.00101 0.00071 0.00084 0.00086 0.00056 0.00069 0.00014 0.00023 0.00006 0.00016 -0.00079 -0.00084 -0.00052 -0.00057 0.00021 0.00038 0.00032 0.00068 0.00085 0.00079 0.00039 0.00056 0.00050 0.00035 0.00025 0.00061 0.00051 -0.00014 -0.00018 -0.00026 -0.00030 -0.00021 -0.00025 -0.00015 -0.00065 -0.00029 -0.00079 -0.00012 -0.00063 -0.00003 -0.00002 0.00001 0.00002 0.00008 0.00015 0.00005 0.00011 -0.00005 -0.00016 -0.00006 -0.00017 -0.00006 -0.00004 -0.00013 -0.00011 0.00006 0.00004 0.00017 0.00015 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00006 0.00004 -0.00007 -0.00001 0.00006 -0.00001 0.00000 -0.00006 -0.00001 -0.00003 -0.00005 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00009 -0.00005 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00009 -0.00014 -0.00008 0.00000 0.00012 -0.00011 0.00013 0.00005 0.00004 -0.00005 -0.00001 0.00003 -0.00012 0.00011 -0.00008 0.00003 -0.00018 0.00003 0.00013 0.00008 -0.00005 0.00013 -0.00010 0.00024 -0.00014 -0.00007 0.00005 -0.00004 -0.00014 0.00008 -0.00009 0.00013 0.00001 0.00000 -0.00001 0.00010 -0.00001 -0.00009 0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00004 -0.00002 0.00004 -0.00002 0.00021 0.00026 0.00016 -0.00055 -0.00050 -0.00040 0.00163 0.00161 0.00158 0.00156 0.00154 0.00153 -0.00019 -0.00021 0.00015 0.00026 0.00031 0.00016 0.00027 0.00032 0.00037 0.00003 0.00028 -0.00006 -0.00021 -0.00013 -0.00033 -0.00024 0.00009 0.00005 -0.00010 0.00015 0.00011 -0.00005 0.00023 0.00019 0.00004 0.00031 0.00033 0.00005 0.00008 -0.00006 -0.00011 0.00003 -0.00002 0.00006 0.00001 -0.00067 -0.00068 -0.00060 -0.00061 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-0.00078 0.00252 0.00251 0.00255 0.00255 0.00244 0.00244 0.00000 -0.00048 0.00115 0.00097 0.00114 0.00102 0.00083 0.00101 0.00050 0.00026 0.00034 0.00010 -0.00100 -0.00097 -0.00085 -0.00082 0.00030 0.00043 0.00022 0.00083 0.00096 0.00075 0.00062 0.00075 0.00053 0.00065 0.00058 0.00067 0.00059 -0.00020 -0.00029 -0.00023 -0.00032 -0.00015 -0.00024 -0.00082 -0.00133 -0.00089 -0.00140 -0.00085 -0.00136 -0.00016 -0.00011 -0.00007 -0.00002 0.00018 0.00023 0.00009 0.00015 0.00004 -0.00021 -0.00001 -0.00027 -0.00008 0.00012 -0.00013 0.00006 -0.00003 -0.00002 0.00022 0.00023 0.00005 0.00004 -0.00015 -0.00015 3.28279 3.28363 3.01457 3.45832 2.65753 1.88057 2.36076 1.87311 1.87332 2.79930 1.93661 1.93322 2.89526 2.89497 2.91372 2.07266 2.90243 2.06665 2.06686 2.06600 2.06529 2.91330 2.94309 2.68063 2.67056 2.66058 2.07229 2.66644 2.06745 2.67136 2.06752 2.66812 2.07069 1.80706 1.99755 1.77687 1.99459 1.77803 2.07389 1.91046 1.99101 1.98992 1.99981 1.99131 1.99253 2.11639 2.03195 2.16952 2.00021 1.94464 2.06122 2.05406 2.07528 2.04462 1.99797 2.04255 2.07336 2.07415 2.04437 1.99852 1.88054 1.93061 1.87957 1.97139 1.88070 1.91798 2.10731 2.09437 2.08103 2.12411 1.92734 2.22913 2.10803 2.09480 2.08035 2.10446 2.06206 2.11657 2.07983 2.10273 2.10062 2.08375 2.10695 2.09248 2.11861 2.05532 2.10925 1.66424 -0.51808 -2.77835 -1.66618 0.51805 2.77729 -0.89679 2.24077 0.96646 -2.17915 -3.10823 0.02934 0.01505 3.08470 2.86307 -1.25752 0.83869 0.52016 2.68275 -1.50422 -2.38720 0.12875 0.07616 2.59212 2.46559 -0.05240 -0.03027 -2.54826 1.24430 -0.89338 -3.01525 2.52052 0.38284 -1.73902 -1.24933 2.89617 0.77431 -0.02227 2.50003 -2.54576 -0.02346 2.75890 -0.41577 -1.41484 1.69367 0.68585 -2.48883 -1.07248 1.99172 -3.09675 -0.03255 1.03169 -2.18729 3.11508 -0.02952 0.00632 -3.13828 -3.11221 0.04451 -0.00320 -3.12967 -0.00563 3.13356 3.13895 -0.00505 -0.00052 -3.13916 3.12547 -0.01317 3.13927 0.00183 0.00007 -3.13737 -3.13637 0.00122 0.00230 3.13989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000016 0.007247 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.653754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 4 5 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 4 5 6 18 13 30 13 31 32 11 24 25 9 10 11 19 10 20 21 22 23 12 13 14 15 16 26 17 27 18 28 18 29 1.7371 1.7375 1.5954 1.8301 1.4063 0.9952 1.2492 0.9912 0.9913 1.4813 1.0248 1.023 1.5321 1.532 1.5419 1.0968 1.5358 1.0936 1.0937 1.0933 1.0929 1.5417 1.5575 1.4185 1.4132 1.4079 1.0966 1.411 1.094 1.4136 1.0941 1.4119 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 13 1 1 11 11 24 9 9 10 10 11 8 8 10 10 20 8 8 9 9 22 7 7 7 8 8 12 11 11 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 1 1 1 1 1 1 2 4 5 7 7 7 8 8 8 8 8 9 9 9 9 9 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 18 18 18 5 6 18 6 18 18 30 31 32 24 25 25 11 19 11 19 19 20 21 20 21 21 22 23 22 23 23 8 12 13 12 13 13 14 15 15 3 11 11 16 26 26 17 27 27 18 28 28 18 29 29 16 17 17 103.5332 114.4481 101.8163 114.2942 101.8706 118.813 109.4651 114.0829 114.0256 114.5847 114.0943 114.1553 121.2298 116.4509 124.2856 114.62 111.4251 118.1116 117.6696 118.8966 117.1411 114.488 117.0027 118.814 118.8101 117.1568 114.5142 107.7405 110.6203 107.6987 112.9615 107.7557 109.8779 120.7332 120.0031 119.2371 121.6983 110.4336 127.7205 120.7801 120.0207 119.199 120.5748 118.1471 121.2724 119.1627 120.4796 120.3576 119.3883 120.7211 119.8904 121.3893 117.7542 120.8561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 6 18 4 6 18 4 4 5 5 6 6 30 30 24 24 24 25 25 25 11 11 19 19 11 11 19 19 9 9 9 10 10 10 19 19 19 20 20 21 21 7 7 8 8 13 13 7 7 8 8 12 12 11 11 15 15 11 11 14 14 12 12 26 26 12 12 27 27 14 14 28 28 15 15 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 5 5 5 18 18 18 18 18 18 13 13 11 11 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 31 31 31 32 32 32 16 17 16 17 16 17 3 11 8 12 13 8 12 13 20 21 20 21 22 23 22 23 7 12 13 7 12 13 7 12 13 22 23 22 23 14 15 14 15 14 15 2 3 2 3 2 3 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 1 17 1 17 1 16 1 95.3294 -29.7197 -159.2138 -95.4122 29.7361 159.1722 -51.5267 128.2429 55.228 -125.0024 -178.2283 1.5413 0.8624 176.768 163.9757 -72.1063 47.9876 29.7445 153.6626 -86.2436 -136.8054 7.3618 4.3445 148.5117 141.3251 -2.9468 -1.6857 -145.9576 71.2759 -51.2119 -172.7734 144.3679 21.8802 -99.6814 -71.6169 165.8953 44.3338 -1.3133 143.2079 -145.8992 -1.378 158.0848 -23.8055 -81.0512 97.0585 39.3048 -142.5856 -61.402 114.1934 -177.3802 -1.7847 59.16 -125.2446 178.4904 -1.6851 0.3664 -179.809 -178.3265 2.5369 -0.1886 -179.3251 -0.3248 179.5522 179.8492 -0.2738 -0.0252 -179.8673 179.0841 -0.7581 179.8685 0.106 -0.0086 -179.7711 -179.7032 0.0676 0.1402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.09516099999985 AuxInfo=1/0/N:9,10,14,15,16,17,8,12,18,13,11,7,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,17.1,18.4/rA:32P4OO1OOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s8s9;s7s8;s11;s2s3s11;s12;s12;s14;s15;s1s16s17;s8;s9;s9;s10;s10;s7;s7;s14;s15;s16;s17;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.594306 0.000000 7.597746 2.261663 0.000000 1.621233 6.611509 7.883140 0.000000 1.621159 7.329479 7.943410 2.513507 0.000000 1.501290 7.615327 8.703850 2.601601 2.601809 0.000000 6.705965 2.916364 3.405264 7.323232 7.557270 7.296443 0.000000 6.799238 3.711243 2.734086 7.620027 7.143965 7.595967 2.391166 0.000000 6.481126 4.952768 4.150135 7.571191 6.711191 7.100522 3.218167 1.482536 0.000000 6.480996 4.532565 3.311137 7.390767 6.491420 7.375636 3.740860 1.482594 1.500522 0.000000 6.047505 2.428414 2.446858 6.657380 6.655948 6.876839 1.474842 1.520949 2.574322 2.574380 0.000000 4.509794 2.918930 3.494038 5.175414 5.174028 5.376274 2.474225 2.558356 2.947508 2.947505 1.537712 0.000000 6.741147 1.359041 1.226206 7.036135 7.287734 7.760708 2.441404 2.475623 3.827842 3.311846 1.538000 2.526716 0.000000 4.043123 3.028955 3.559974 4.470684 4.469592 5.216323 3.682561 3.363597 3.797212 3.285549 2.500163 1.372348 2.820743 0.000000 4.043219 3.982083 4.773159 4.949525 4.948089 4.559950 2.791967 3.336412 3.236182 3.754549 2.500229 1.372402 3.739793 2.415969 0.000000 2.743733 4.178483 4.921813 3.160109 3.159600 4.054462 4.800866 4.589281 4.711465 4.309717 3.781978 2.376127 4.184392 1.394899 2.789710 0.000000 2.743907 4.913483 5.859526 3.807524 3.806517 3.165747 4.157199 4.569413 4.272250 4.677140 3.782045 2.376194 4.851677 2.789771 1.394899 2.415969 0.000000 1.766145 4.994348 5.920678 2.690974 2.690583 2.800877 4.990907 5.083757 4.910691 4.910620 4.281360 2.743648 5.029930 2.416015 2.416031 1.394827 1.394917 0.000000 7.866245 4.024733 2.704690 8.641589 8.220054 8.651745 2.673449 1.084314 2.205901 2.208753 2.201829 3.523396 2.744083 4.313460 4.289791 5.601640 5.583449 6.137024 0.000000 7.409249 5.852831 4.858611 8.575473 7.587329 7.924496 3.872298 2.201853 1.085982 2.217849 3.479182 4.006316 4.670586 4.881230 4.169884 5.772023 5.184395 5.902750 2.481995 0.000000 5.653715 5.183209 4.797708 6.857120 5.958025 6.143553 3.370932 2.269196 1.078194 2.214224 2.836269 2.681723 4.254363 3.588574 2.559970 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74218 1.22742 0.95223 1.02834 1.05585 0.04553 1.83621 1.82960 1.83084 0.16292 0.16609 0.16552 0.65135 0.55350 0.56945 0.41815 0.25617 0.22712 1.13226 0.85944 0.94813 0.87293 1.24292 0.99821 1.24110 0.46316 0.18632 0.45493 1.13248 0.85917 0.97495 0.83815 1.04359 1.31822 1.03659 0.28582 0.43293 0.26846 1.13217 0.85967 0.92185 0.93676 1.07883 1.11912 1.31445 0.35011 0.40987 0.56313 1.13217 0.85967 0.92179 0.93690 1.09151 1.29613 1.12486 0.36671 0.54371 0.41268 1.13253 0.85918 0.95387 0.98188 1.13932 1.14484 1.11111 0.43685 0.44503 0.41144 1.15945 0.83081 0.84551 0.85705 0.98255 1.13783 0.93032 0.19383 0.43308 0.21268 1.17415 0.81417 0.73945 0.46278 0.92219 0.86312 0.90372 0.16533 0.01659 0.09917 1.17412 0.81435 0.73199 0.58374 0.94645 0.88157 0.89651 0.23768 0.13423 0.13960 1.17413 0.81437 0.73276 0.56831 0.94680 0.91707 0.86046 0.23861 0.17239 0.10185 1.17434 0.81373 0.73430 0.56656 0.89165 0.87493 0.81686 0.09040 0.01883 -0.08119 1.17433 0.81376 0.75751 0.39378 0.89818 0.83328 0.89272 -0.13128 0.04031 -0.06415 1.17459 0.81371 0.80797 0.23490 0.79434 0.87153 0.79487 0.17349 0.12275 0.16247 1.17429 0.81390 0.75072 0.54512 0.93810 0.82859 0.89101 0.03855 0.19845 0.20343 1.17430 0.81392 0.75039 0.54554 0.93195 0.82513 0.89782 0.01750 0.22884 0.22176 1.17435 0.81393 0.75443 0.54461 0.93467 0.80878 0.88318 -0.03410 0.17867 0.16322 1.17436 0.81394 0.75275 0.56605 0.94312 0.80658 0.87473 0.03631 0.19364 0.15449 1.17419 0.81400 0.73591 0.60550 0.90145 0.87560 0.91271 -0.01173 0.16706 0.07800 0.52012 0.22118 0.51792 0.23958 0.51999 0.21187 0.51777 0.23516 0.51979 0.21840 0.50679 0.21366 0.50855 0.22258 0.52049 0.20913 0.51331 0.16852 0.51810 0.21623 0.51534 0.20144 0.47603 0.13934 0.46901 0.13233 0.46891 0.13209 0.8734 2.5839 -1.0661 2.9285 -102.3302 -106.9312 -113.7705 -6.9326 21.0927 1.4744 5.3471 0.7461 -6.0932 -6.9326 21.0927 1.4744 -17.1339 39.8588 6.1813 53.2117 58.6393 -54.2866 24.2462 6.7243 -3.5437 9.0193 -4777.1243 -936.7991 -715.6704 -366.1426 644.7097 109.2304 -18.3805 17.6352 10.9915 -1016.0617 -1056.6932 -309.3646 112.0250 -4.9718 11.0844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.09516099999985 AuxInfo=1/0/N:9,10,14,15,16,17,8,12,18,13,11,7,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,17.1,18.4/rA:32P4OO1OOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s8s9;s7s8;s11;s2s3s11;s12;s12;s14;s15;s1s16s17;s8;s9;s9;s10;s10;s7;s7;s14;s15;s16;s17;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.760153 0.000000 7.849838 2.320435 0.000000 1.737087 6.752168 8.041315 0.000000 1.737522 7.600540 8.246434 2.729293 0.000000 1.595415 7.755256 9.000382 2.802996 2.800948 0.000000 6.849475 2.862123 3.434465 7.508572 7.677747 7.458877 0.000000 6.921825 3.755384 2.833269 7.716087 7.191662 7.812927 2.442056 0.000000 6.839962 5.092341 4.358449 7.935380 6.972296 7.540943 3.207988 1.532148 0.000000 6.599060 4.812808 3.712220 7.505206 6.502838 7.582581 3.828029 1.531964 1.535815 0.000000 6.193397 2.435734 2.523324 6.793787 6.785715 7.070991 1.481304 1.541901 2.678551 2.717654 0.000000 4.652237 2.915175 3.582106 5.304262 5.310782 5.574754 2.485859 2.570771 3.167254 3.052931 1.541666 0.000000 6.908914 1.406287 1.249234 7.154152 7.493216 7.960200 2.454150 2.503594 3.959236 3.567553 1.557498 2.536808 0.000000 4.136897 3.242484 3.741673 4.529160 4.554850 5.384095 3.784164 3.345127 4.003407 3.348117 2.573748 1.418536 2.947337 0.000000 4.105873 3.907627 4.893755 5.034535 5.019674 4.668320 2.826301 3.473016 3.562326 3.904263 2.559801 1.413162 3.769232 2.442843 0.000000 2.835951 4.380924 5.112073 3.214485 3.248960 4.231640 4.918456 4.599942 4.966676 4.359657 3.871747 2.457345 4.312760 1.407913 2.829359 0.000000 2.783769 4.898665 6.013064 3.894431 3.870898 3.260112 4.222743 4.693863 4.614624 4.800650 3.862795 2.452870 4.915909 2.823842 1.411025 2.457417 0.000000 1.830139 5.084791 6.092997 2.769275 2.770671 2.951135 5.082568 5.145693 5.214680 4.983713 4.364064 2.822725 5.123813 2.433126 2.437136 1.413596 1.411877 0.000000 7.976749 3.961990 2.562418 8.689936 8.239785 8.887089 2.802697 1.096765 2.246638 2.224803 2.194498 3.512878 2.630674 4.228127 4.461149 5.554832 5.735477 6.184765 0.000000 7.845213 5.921254 4.980152 8.998587 7.922985 8.465784 3.833423 2.263286 1.093603 2.275508 3.553570 4.225545 4.735391 5.086310 4.542859 6.052511 5.599296 6.264886 2.537109 0.000000 6.105505 5.264357 4.987096 7.330830 6.342291 6.649127 3.210278 2.258318 1.093711 2.255542 2.864616 2.908384 4.344471 3.858432 2.876208 4.600164 3.806182 4.566899 3.149338 1.839492 0.000000 7.496486 5.498316 3.981084 8.357414 7.229217 8.536607 4.684905 2.250123 2.274269 1.093278 3.591902 4.076858 4.161353 4.209976 4.993985 5.206413 5.860590 5.943822 2.485534 2.591230 3.157666 0.000000 5.658358 4.834112 4.052415 6.551694 5.459226 6.732491 4.200909 2.270485 2.255047 1.092862 2.944869 2.719499 3.764992 2.654573 3.548066 3.452507 4.179923 4.130712 3.133928 3.150043 2.533668 1.838775 0.000000 6.926050 2.499577 3.698965 7.408880 7.935575 7.492884 1.024798 3.362792 4.209994 4.727425 2.123109 2.851228 2.624698 4.052508 3.086773 5.101677 4.371313 5.220881 3.661046 4.856997 4.131328 5.590940 4.988786 0.000000 7.784855 3.519650 3.613266 8.502192 8.534092 8.364166 1.023005 2.501668 3.188809 3.980622 2.116148 3.366309 2.919007 4.627739 3.718985 5.821074 5.125196 6.014982 2.513945 3.533338 3.394697 4.683851 4.585019 1.718942 0.000000 5.001597 3.100086 3.119268 5.181612 5.218767 6.354914 4.159503 3.363006 4.278843 3.305767 2.780725 2.184338 2.647222 1.096605 3.438841 2.165907 3.920434 3.424813 4.047860 5.298736 4.400629 3.947565 2.702002 4.441645 4.887454 0.000000 4.972444 4.218133 5.205409 5.963169 5.945396 5.275762 2.420818 3.562406 3.505749 4.241209 2.725916 2.156988 4.069359 3.424352 1.094036 3.923033 2.188746 3.438979 4.444092 4.321773 2.753018 5.317157 4.133543 2.695412 3.191472 4.329566 0.000000 2.984497 5.000412 5.594437 2.964884 3.029954 4.546214 5.895831 5.385492 5.799144 4.979531 4.750064 3.449928 4.960622 2.177575 3.923418 1.094069 3.447955 2.181399 6.278930 6.867147 5.519726 5.682411 3.998578 6.058164 6.778732 2.497877 5.017068 0.000000 2.888865 5.794119 7.007985 4.159347 4.118249 2.781361 4.855322 5.532209 5.263679 5.655359 4.742944 3.448745 5.875732 3.919541 2.184342 3.446581 1.095745 2.176231 6.565670 6.153643 4.323174 6.719016 5.082927 4.952641 5.705459 5.016115 2.538758 4.348002 0.000000 7.468151 0.995153 2.397597 7.278977 8.269405 8.530648 3.741086 4.472196 5.896990 5.485280 3.309219 3.835882 1.975012 3.947678 4.878084 5.039058 5.803420 5.862155 4.512065 6.680844 6.163933 6.044422 5.524108 3.337288 4.268764 3.590507 5.211473 5.504899 6.711447 0.000000 2.324900 7.620160 8.995530 0.991206 3.232585 2.914755 8.379507 8.679913 8.862316 8.473203 7.733241 6.242290 8.092857 5.513407 5.876738 4.203413 4.669097 3.659345 9.659451 9.915448 8.213170 9.329073 7.515379 8.231737 9.380539 6.163466 6.745782 3.924346 4.759795 8.122144 0.000000 2.324696 8.575552 9.228548 3.232777 0.991305 2.911000 8.571519 8.086958 7.764319 7.344809 7.723846 6.248926 8.473732 5.540187 5.859805 4.236988 4.643284 3.660194 9.144053 8.670261 7.089933 8.042436 6.308915 8.833031 9.416654 6.203371 6.724901 3.987472 4.712987 9.248846 3.468900 0.000000 0.7481585 0.1889862 0.1785702 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8687 LenP2D= 28109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.61D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1197.85158295300 -1197.72248808855 0.129094864453 -1198.19589570074 -0.473407612193 -1198.23902731246 -0.043131611716 -1198.46343445495 -0.224407142487 -1198.47208431493 -0.008649859981 -1198.47352842455 -0.001444109625 -1198.47409408939 -0.000565664839 -1198.47412433999 -0.000030250600 -1198.47412807196 -0.000003731962 -1198.47438833667 -0.000260264714 -1198.47438832855 0.000000008116 -1198.47438862619 -0.000000297634 -1198.47438872556 -0.000000099370 -1198.47438874701 -0.000000021449 -1198.47438874814 -0.000000001130 -1198.47438874825 -0.000000000115 -1198.47438874825 -0.000000000003 -1198.47438874825 0.000000000000 -1198.47438875 19 1.195335520711e+03 -5.840378073077e+03 1.935453198035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279906284. IVT= 162470 IEndB= 162470 NGot= 2818572288 MDV= 2543775053 LenX= 2543775053 LenY= 2543727956 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43641111e-01 1.01658900e+00 -4.19434952e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 15 8 8 8 8 8 7 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 0.034614904 0.003571496 -0.001821042 -0.015706901 0.013488572 0.025262277 0.032457478 0.005221835 -0.028207575 -0.007328921 0.064698330 -0.002767675 -0.002722681 -0.020034251 -0.061982809 -0.048528386 -0.050914499 0.069012904 -0.001402244 0.006486590 0.011277076 -0.007008645 0.025899574 0.012607984 -0.002314701 -0.038461234 0.003881008 0.005462047 -0.012796468 -0.038233376 0.006426696 0.003015590 0.006504192 0.059049036 0.002551084 0.008145860 -0.018722257 -0.021116604 -0.003692863 -0.023027482 0.010127170 -0.020201011 -0.022798532 -0.013434679 0.016327181 -0.000784545 0.007836574 -0.012482067 -0.008110075 -0.007379261 0.009863440 0.010797638 0.003609366 -0.003522797 0.006731969 0.001872088 0.000057834 0.003588452 -0.004993082 0.001183304 -0.006788819 0.003855467 0.008345217 0.003710116 -0.000718800 -0.005032487 -0.006404275 0.008662756 -0.000233612 -0.008533963 0.006312766 0.009294210 0.010959105 -0.008719993 0.001098803 0.006644360 0.002683624 -0.001804654 0.008876194 0.000916245 0.002001552 -0.003717328 0.002686775 -0.003965270 -0.006047670 -0.002658459 0.003141988 0.005591720 0.008540388 -0.004733640 -0.002678099 0.002879609 0.002637396 -0.002284192 -0.003688571 -0.001961346 0.069012904 0.019036465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1198.52209843324 -1198.52212636568 -0.000027932443 -1198.52212264538 0.000003720304 -1198.52212683423 -0.000004188856 -1198.52212694859 -0.000000114355 -1198.52212696308 -0.000000014494 -1198.52212696530 -0.000000002218 -1198.52212696533 -0.000000000037 -1198.52212696536 -0.000000000030 -1198.52212696535 0.000000000011 -1198.52212697 10 1.193512054930e+03 -5.754236027012e+03 1.893658519928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279906284. IVT= 162470 IEndB= 162470 NGot= 2818572288 MDV= 2543775053 LenX= 2543775053 LenY= 2543727956 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.499189 -18.820300 -18.792448 -18.792171 -18.779301 -18.744683 -13.997128 -10.044514 -9.979267 -9.939485 -9.933491 -9.928524 -9.927391 -9.922408 -9.919225 -9.916256 -9.902659 -9.902305 -6.470050 -4.686995 -4.686897 -4.684202 -1.027100 -0.969433 -0.947404 -0.932227 -0.876751 -0.842912 -0.796030 -0.780669 -0.717728 -0.694117 -0.662843 -0.608409 -0.585377 -0.567576 -0.547233 -0.539700 -0.511677 -0.491748 -0.479880 -0.467577 -0.458205 -0.451934 -0.432014 -0.420856 -0.412427 -0.408889 -0.405364 -0.399545 -0.388200 -0.379117 -0.357963 -0.348926 -0.344746 -0.339494 -0.323670 -0.323135 -0.317817 -0.308185 -0.292652 -0.288059 -0.277104 -0.263556 -0.262109 -0.255855 -0.243803 -0.243045 -0.241878 -0.236120 -0.200684 -0.072278 -0.065990 -0.053217 -0.038073 0.021929 0.023621 0.029811 0.062495 0.064621 0.066719 0.077489 0.082811 0.090526 0.094941 0.103767 0.106526 0.113668 0.122605 0.125271 0.140418 0.150314 0.156234 0.159437 0.176012 0.184365 0.193635 0.197343 0.216575 0.228977 0.236304 0.245802 0.250789 0.260219 0.268524 0.271372 0.286614 0.296332 0.307455 0.314224 0.319373 0.333759 0.343986 0.350751 0.352994 0.368940 0.371460 0.374811 0.382467 0.388780 0.393776 0.404031 0.410565 0.416150 0.422986 0.426680 0.431067 0.448444 0.458397 0.464470 0.468341 0.480449 0.493947 0.511415 0.520142 0.529877 0.543354 0.566887 0.575228 0.587738 0.602717 0.607082 0.610657 0.624813 0.629198 0.651418 0.659806 0.671935 0.697734 0.714194 0.724396 0.737697 0.758410 0.763877 0.777935 0.783692 0.796115 0.816794 0.821636 0.828717 0.839455 0.857094 0.869486 0.873041 0.875806 0.892667 0.920839 0.938035 0.946648 0.963263 1.003583 1.005526 1.018708 1.045183 1.060359 1.092550 1.098494 1.112320 1.140575 1.187590 1.213072 1.222412 1.230385 1.250932 1.307540 1.322412 1.343797 1.408752 1.462730 1.489244 1.530844 1.632071 1.724442 1.738082 4.610509 4.671282 4.733295 6.203379 22.324962 22.449354 22.482048 22.549943 22.567354 22.616128 22.631463 22.651754 22.687041 22.722444 22.778888 31.502176 41.380379 41.457971 41.463285 41.527306 41.541089 166.562729 106.133082 29.115902 29.117994 29.118046 29.116664 29.119107 22.048037 15.956047 15.958716 15.953277 15.953995 15.954426 15.954502 15.953698 15.956957 15.953740 15.957703 15.957035 15.606883 14.674924 14.670767 14.674394 2.503768 2.544466 2.857682 2.750767 2.846869 1.672517 1.555374 1.530420 1.692438 1.619187 1.757483 1.996748 1.722714 1.489630 1.689153 1.349988 1.364328 1.990100 1.398875 1.260805 1.513138 1.363688 1.545346 2.189260 1.396025 1.623291 1.473516 2.068075 1.295396 1.708067 1.822381 1.794798 1.872708 1.609251 1.062189 1.818264 1.402416 1.852224 2.236441 2.368263 2.211398 1.411397 1.335477 2.140245 1.750987 1.183152 2.207947 2.110580 1.890902 1.675793 2.235179 1.460751 2.999858 1.839413 1.896761 2.260348 1.616600 1.711800 1.569068 1.944272 1.374162 1.614098 1.624216 1.638683 1.350105 1.426810 1.464956 1.687182 1.387033 1.389611 1.605442 1.764991 1.688172 1.397156 1.282431 1.708807 1.406597 1.056399 2.090830 1.203225 1.574442 1.485137 1.589968 1.328907 1.551148 1.348104 1.580383 1.623186 1.596965 1.420886 1.731743 1.795305 1.603945 1.891589 1.987460 1.814841 1.882109 2.145707 2.004093 2.240099 2.757522 1.865132 2.212853 2.261645 2.188735 2.057151 2.505236 2.231884 2.541315 2.772970 2.236026 2.037453 2.360768 1.950698 1.863693 2.218655 2.143837 2.604266 2.843913 2.378286 2.928985 2.611890 2.666379 2.049957 2.030267 2.498743 2.463991 2.490356 2.620679 2.441847 2.359282 2.531954 2.743784 2.644031 2.357506 2.868012 2.849853 2.939049 2.695550 2.737622 2.536647 2.750588 2.787574 2.753310 2.920683 2.957569 2.985051 3.026084 2.871703 2.942419 2.934297 3.099485 2.961801 2.870102 2.863212 2.663154 2.803922 2.700712 2.844526 2.634296 2.709453 2.913935 2.930893 4.699215 3.137279 3.078493 4.807564 3.235224 3.556722 4.822295 5.029914 5.202136 11.472312 11.493579 11.519384 25.433734 57.407987 57.408071 57.419101 57.409060 57.408474 57.393934 57.379926 57.394387 57.390784 57.399943 57.384907 80.071728 105.858676 105.852275 105.852478 105.845754 105.840541 431.394808 1.193512054930D+03 PT4787.200S 2017-04-13T01:11:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 P O O O O O N 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 1.281525 -0.399407 -0.190380 -0.685958 -0.686141 -0.616038 -0.583099 -0.160673 -0.540242 -0.526735 0.099576 0.391549 0.049387 -0.382171 -0.407149 -0.221737 -0.315969 -0.252675 0.258697 0.242498 0.268138 0.247068 0.261808 0.279551 0.268869 0.270384 0.318165 0.265665 0.283215 0.384630 0.398654 0.398997 0.00000 -18.74468 -13.99713 -10.04451 -9.97927 -9.93948 -9.93349 -9.92852 -9.92739 -9.92241 -9.91922 -9.91626 -9.90266 -9.90230 -6.47005 -4.68700 -4.68690 -4.68420 -1.02710 -0.96943 -0.94740 -0.93223 -0.87675 -0.84291 -0.79603 -0.78067 -0.71773 -0.69412 -0.66284 -0.60841 -0.58538 -0.56758 -0.54723 -0.53970 -0.51168 -0.49175 -0.47988 -0.46758 -0.45820 -0.45193 -0.43201 -0.42086 -0.41243 -0.40889 -0.40536 -0.39954 -0.38820 -0.37912 -0.35796 -0.34893 -0.34475 -0.33949 -0.32367 -0.32313 -0.31782 -0.30818 -0.29265 -0.28806 -0.27710 -0.26356 -0.26211 -0.25586 -0.24380 -0.24305 -0.24188 -0.23612 -0.20068 -0.07228 -0.06599 -0.05322 -0.03807 0.02193 0.02362 0.02981 0.06250 0.06462 0.06672 0.07749 0.08281 0.09053 0.09494 0.10377 0.10653 0.11367 0.12261 0.12527 0.14042 0.15031 0.15623 0.15944 0.17601 0.18436 0.19364 0.19734 0.21657 0.22898 0.23630 0.24580 0.25079 0.26022 0.26852 0.27137 0.28661 0.29633 0.30745 0.31422 0.31937 0.33376 0.34399 0.35075 0.35299 0.36894 0.37146 0.37481 0.38247 0.38878 0.39378 0.40403 0.41056 0.41615 0.42299 0.42668 0.43107 0.44844 0.45840 0.46447 0.46834 0.48045 0.49395 0.51142 0.52014 0.52988 0.54335 0.56689 0.57523 0.58774 0.60272 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0.81404 0.73711 0.62758 0.86251 0.85767 0.90969 -0.00062 0.18708 0.05295 0.51420 0.23066 0.51381 0.24609 0.51277 0.23253 0.51376 0.24188 0.51272 0.23206 0.49602 0.20657 0.49791 0.20396 0.51496 0.23153 0.50835 0.19167 0.51268 0.22265 0.51056 0.21274 0.47206 0.14657 0.47060 0.14038 0.47066 0.14043 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 P O O O O O N 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 1.230135 -0.419986 -0.208264 -0.664935 -0.664175 -0.616559 -0.651553 -0.227309 -0.508070 -0.496984 0.150383 0.394295 0.082544 -0.371647 -0.394063 -0.208846 -0.301880 -0.222317 0.255143 0.240104 0.254693 0.244358 0.255225 0.297409 0.298133 0.253513 0.299985 0.264668 0.276699 0.381372 0.389025 0.388907 0.00000 6.58864273e-01 3.95216185e-01 3.64896765e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6747 1.0045 0.0927 1.9550 -104.1892 -106.9282 -113.6883 -6.0501 18.1297 3.3815 4.0794 1.3404 -5.4197 -6.0501 18.1297 3.3815 9.3982 29.6857 14.8829 48.0554 22.3324 -30.3045 45.3624 -1.7919 6.0061 -1.2360 -5231.9499 -1007.5646 -758.9025 -290.9464 535.6126 131.3508 -15.2086 -13.4603 -17.6134 -1016.7392 -1138.5443 -325.1694 153.2833 6.8641 14.5485 0 -1198.522127 3.143E-9 3.032E-5 3.0329082,0.9965271,-4.0294353,-4.4981162,13.4789595,2.5140539 C01 [X(C11H14N1O5P1)] 0.6588643 0.3952162 0.0364897 @ -0.000052274 -0.000053205 0.000102904 -0.000001402 -0.000033701 -0.000004007 0.000061388 -0.000000206 -0.000046527 0.000002976 -0.000002689 0.000010835 -0.000012258 -0.000029525 0.000002095 0.000050038 0.000052949 -0.000092228 0.000031817 0.000033843 0.000010830 -0.000080318 0.000044913 0.000012697 -0.000010435 0.000022778 -0.000009826 0.000104939 -0.000036063 -0.000023249 0.000003774 0.000008003 0.000004736 0.000050944 -0.000008893 0.000001762 -0.000062234 0.000025953 0.000079131 -0.000028680 0.000010278 -0.000005321 -0.000010954 -0.000002348 0.000003719 0.000027060 0.000018603 0.000003213 0.000015542 -0.000034765 -0.000022139 -0.000044390 0.000011262 -0.000005555 0.000012270 -0.000013309 -0.000008652 0.000008135 -0.000005501 0.000016236 -0.000001508 -0.000023850 0.000008473 -0.000027296 0.000017198 -0.000033520 -0.000017706 0.000012813 0.000007109 -0.000023082 -0.000006282 0.000003639 -0.000007523 -0.000009772 -0.000007827 0.000001393 0.000002169 -0.000002320 -0.000002646 -0.000003882 0.000006749 -0.000005196 0.000008913 -0.000002025 -0.000003342 -0.000005323 0.000007386 0.000004466 0.000000473 0.000006613 0.000006813 0.000003098 -0.000015597 0.000009687 -0.000003931 -0.000009335 257.09516099999985 AuxInfo=1/0/N:9,10,14,15,16,17,8,12,18,13,11,7,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,17.1,18.4/rA:32P4OO1OOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s8s9;s7s8;s11;s2s3s11;s12;s12;s14;s15;s1s16s17;s8;s9;s9;s10;s10;s7;s7;s14;s15;s16;s17;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000002878 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H14NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.09516099999985 0 1 AuxInfo=1/0/N:9,10,14,15,16,17,8,12,18,13,11,7,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,17.1,18.4/rA:32P4OO1OOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s8s9;s7s8;s11;s2s3s11;s12;s12;s14;s15;s1s16s17;s8;s9;s9;s10;s10;s7;s7;s14;s15;s16;s17;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5501.inp" -scrdir="/scratch/" chk=000002878-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000002878 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 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000196 0.000051 0.121606 0.030470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.846786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.5433584236 216 500 216 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.09516099999985 AuxInfo=1/0/N:9,10,14,15,16,17,8,12,18,13,11,7,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,17.1,18.4/rA:32P4OO1OOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s8s9;s7s8;s11;s2s3s11;s12;s12;s14;s15;s1s16s17;s8;s9;s9;s10;s10;s7;s7;s14;s15;s16;s17;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.760152 0.000000 7.849839 2.320435 0.000000 1.737087 6.752167 8.041315 0.000000 1.737522 7.600539 8.246434 2.729293 0.000000 1.595415 7.755256 9.000382 2.802996 2.800948 0.000000 6.849476 2.862123 3.434465 7.508572 7.677746 7.458877 0.000000 6.921825 3.755384 2.833269 7.716087 7.191662 7.812927 2.442056 0.000000 6.839963 5.092341 4.358449 7.935381 6.972295 7.540943 3.207988 1.532148 0.000000 6.599061 4.812808 3.712220 7.505206 6.502838 7.582580 3.828029 1.531964 1.535815 0.000000 6.193397 2.435734 2.523325 6.793787 6.785715 7.070991 1.481304 1.541901 2.678550 2.717654 0.000000 4.652238 2.915174 3.582106 5.304262 5.310782 5.574754 2.485858 2.570770 3.167253 3.052931 1.541665 0.000000 6.908914 1.406287 1.249235 7.154152 7.493215 7.960199 2.454150 2.503593 3.959236 3.567553 1.557498 2.536807 0.000000 4.136897 3.242483 3.741674 4.529160 4.554849 5.384094 3.784164 3.345127 4.003407 3.348117 2.573748 1.418536 2.947337 0.000000 4.105874 3.907627 4.893756 5.034536 5.019674 4.668320 2.826301 3.473016 3.562326 3.904263 2.559801 1.413162 3.769232 2.442843 0.000000 2.835951 4.380923 5.112072 3.214485 3.248960 4.231641 4.918456 4.599941 4.966676 4.359657 3.871747 2.457346 4.312759 1.407912 2.829359 0.000000 2.783769 4.898665 6.013064 3.894431 3.870897 3.260112 4.222743 4.693863 4.614624 4.800650 3.862795 2.452870 4.915909 2.823841 1.411025 2.457417 0.000000 1.830139 5.084790 6.092997 2.769275 2.770670 2.951135 5.082568 5.145692 5.214680 4.983713 4.364064 2.822725 5.123812 2.433125 2.437136 1.413596 1.411877 0.000000 7.976750 3.961990 2.562418 8.689936 8.239785 8.887089 2.802697 1.096766 2.246638 2.224803 2.194498 3.512878 2.630674 4.228128 4.461150 5.554832 5.735478 6.184766 0.000000 7.845213 5.921254 4.980152 8.998587 7.922985 8.465783 3.833422 2.263286 1.093603 2.275508 3.553569 4.225545 4.735391 5.086310 4.542860 6.052511 5.599296 6.264886 2.537109 0.000000 6.105506 5.264357 4.987096 7.330830 6.342290 6.649127 3.210278 2.258318 1.093711 2.255542 2.864615 2.908383 4.344470 3.858432 2.876209 4.600164 3.806182 4.566899 3.149338 1.839492 0.000000 7.496486 5.498315 3.981084 8.357414 7.229216 8.536606 4.684904 2.250123 2.274269 1.093277 3.591901 4.076857 4.161352 4.209976 4.993985 5.206412 5.860589 5.943821 2.485534 2.591230 3.157665 0.000000 5.658358 4.834111 4.052415 6.551695 5.459225 6.732491 4.200909 2.270484 2.255047 1.092862 2.944869 2.719499 3.764991 2.654573 3.548066 3.452507 4.179922 4.130712 3.133928 3.150043 2.533668 1.838774 0.000000 6.926050 2.499578 3.698965 7.408880 7.935574 7.492884 1.024798 3.362792 4.209993 4.727425 2.123109 2.851228 2.624698 4.052508 3.086773 5.101677 4.371313 5.220881 3.661047 4.856997 4.131328 5.590940 4.988785 0.000000 7.784855 3.519650 3.613266 8.502192 8.534092 8.364166 1.023005 2.501668 3.188809 3.980623 2.116148 3.366308 2.919007 4.627740 3.718985 5.821074 5.125196 6.014982 2.513945 3.533338 3.394697 4.683851 4.585019 1.718942 0.000000 5.001597 3.100086 3.119268 5.181612 5.218767 6.354914 4.159503 3.363006 4.278843 3.305767 2.780726 2.184339 2.647222 1.096606 3.438842 2.165906 3.920434 3.424812 4.047860 5.298736 4.400628 3.947565 2.702002 4.441645 4.887454 0.000000 4.972445 4.218133 5.205409 5.963170 5.945396 5.275762 2.420818 3.562406 3.505748 4.241209 2.725915 2.156988 4.069359 3.424352 1.094036 3.923033 2.188747 3.438979 4.444092 4.321773 2.753018 5.317157 4.133542 2.695411 3.191472 4.329566 0.000000 2.984498 5.000411 5.594437 2.964885 3.029954 4.546214 5.895830 5.385491 5.799144 4.979530 4.750064 3.449928 4.960621 2.177575 3.923418 1.094069 3.447955 2.181399 6.278930 6.867147 5.519726 5.682410 3.998578 6.058164 6.778732 2.497876 5.017068 0.000000 2.888865 5.794119 7.007985 4.159346 4.118248 2.781360 4.855322 5.532209 5.263679 5.655359 4.742944 3.448745 5.875731 3.919540 2.184342 3.446580 1.095745 2.176230 6.565670 6.153643 4.323174 6.719015 5.082927 4.952641 5.705459 5.016114 2.538759 4.348001 0.000000 7.468150 0.995153 2.397597 7.278976 8.269404 8.530647 3.741086 4.472196 5.896989 5.485279 3.309219 3.835881 1.975011 3.947677 4.878084 5.039057 5.803419 5.862154 4.512065 6.680843 6.163933 6.044421 5.524107 3.337288 4.268763 3.590507 5.211473 5.504898 6.711446 0.000000 2.324899 7.620159 8.995530 0.991205 3.232585 2.914756 8.379507 8.679912 8.862316 8.473202 7.733241 6.242290 8.092856 5.513406 5.876738 4.203413 4.669097 3.659345 9.659451 9.915448 8.213170 9.329072 7.515379 8.231737 9.380538 6.163465 6.745783 3.924346 4.759794 8.122143 0.000000 2.324696 8.575552 9.228548 3.232778 0.991305 2.910999 8.571519 8.086958 7.764319 7.344809 7.723846 6.248926 8.473732 5.540187 5.859805 4.236988 4.643283 3.660194 9.144054 8.670261 7.089933 8.042435 6.308915 8.833030 9.416654 6.203371 6.724902 3.987473 4.712987 9.248845 3.468899 0.000000 C11H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.09516099999985 AuxInfo=1/0/N:9,10,14,15,16,17,8,12,18,13,11,7,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,17.1,18.4/rA:32P4OO1OOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s8s9;s7s8;s11;s2s3s11;s12;s12;s14;s15;s1s16s17;s8;s9;s9;s10;s10;s7;s7;s14;s15;s16;s17;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7481586 0.1889862 0.1785702 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= 9870 NPrTT= 49874 LenC2= 8687 LenP2D= 28109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.61D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1197.90710758006 -1198.07774762825 -0.170640048184 -1198.02227407359 0.055473554657 -1197.16850172298 0.853772350612 -1197.16846944063 0.000032282353 -1196.19056411409 0.977905326536 -1196.58219020653 -0.391626092433 -1194.68073076611 1.901459440415 -1198.33278321414 -3.652052448028 -1198.20088839830 0.131894815837 -1198.40085331824 -0.199964919942 -1198.51866024796 -0.117806929714 -1198.52021356488 -0.001553316926 -1198.52192804857 -0.001714483690 -1198.52208200878 -0.000153960210 -1198.52209828116 -0.000016272380 -1198.52210156233 -0.000003281170 -1198.52210182184 -0.000000259506 -1198.52210187315 -0.000000051316 -1198.52210189764 -0.000000024485 -1198.52210190041 -0.000000002767 -1198.52210190079 -0.000000000383 -1198.52210190079 0.000000000000 -1198.52210190078 0.000000000006 -1198.52210190 24 1.193512137369e+03 -5.754236365043e+03 1.893658767349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753371. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.04D-14 1.01D-09 XBig12= 3.05D+02 7.06D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.04D-14 1.01D-09 XBig12= 9.09D+01 2.63D+00. 96 vectors produced by pass 2 Test12= 1.04D-14 1.01D-09 XBig12= 3.91D-01 1.33D-01. 96 vectors produced by pass 3 Test12= 1.04D-14 1.01D-09 XBig12= 4.07D-04 2.09D-03. 78 vectors produced by pass 4 Test12= 1.04D-14 1.01D-09 XBig12= 5.90D-08 2.28D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.01D-09 XBig12= 4.76D-12 3.34D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.01D-09 XBig12= 2.07D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.226 -0.701 131.692 5.198 10.572 144.133 333.858 5.155 222.020 30.430 45.421 322.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2340.400S 2017-04-13T01:22:04.000+02:00 -76.49919 -18.82030 -18.79244 -18.79216 -18.77931 -18.74469 -13.99711 -10.04451 -9.97927 -9.93948 -9.93349 -9.92852 -9.92739 -9.92241 -9.91922 -9.91626 -9.90265 -9.90230 -6.47005 -4.68700 -4.68690 -4.68420 -1.02710 -0.96943 -0.94741 -0.93222 -0.87675 -0.84291 -0.79603 -0.78066 -0.71773 -0.69412 -0.66284 -0.60841 -0.58538 -0.56757 -0.54723 -0.53970 -0.51167 -0.49175 -0.47988 -0.46757 -0.45820 -0.45193 -0.43201 -0.42086 -0.41243 -0.40889 -0.40536 -0.39954 -0.38820 -0.37912 -0.35796 -0.34893 -0.34474 -0.33949 -0.32367 -0.32313 -0.31782 -0.30818 -0.29264 -0.28806 -0.27710 -0.26355 -0.26210 -0.25585 -0.24380 -0.24304 -0.24188 -0.23612 -0.20068 -0.07228 -0.06599 -0.05321 -0.03807 0.02193 0.02362 0.02981 0.06250 0.06462 0.06672 0.07749 0.08282 0.09054 0.09495 0.10378 0.10654 0.11367 0.12262 0.12527 0.14042 0.15031 0.15624 0.15944 0.17602 0.18437 0.19363 0.19736 0.21659 0.22898 0.23631 0.24579 0.25079 0.26022 0.26854 0.27138 0.28663 0.29636 0.30745 0.31426 0.31937 0.33376 0.34399 0.35077 0.35301 0.36895 0.37147 0.37480 0.38247 0.38877 0.39377 0.40405 0.41056 0.41616 0.42298 0.42669 0.43107 0.44840 0.45841 0.46449 0.46835 0.48046 0.49394 0.51141 0.52015 0.52992 0.54337 0.56688 0.57521 0.58773 0.60273 0.60709 0.61066 0.62483 0.62921 0.65141 0.65983 0.67193 0.69771 0.71421 0.72439 0.73769 0.75843 0.76391 0.77796 0.78370 0.79612 0.81681 0.82164 0.82870 0.83946 0.85710 0.86949 0.87306 0.87582 0.89268 0.92084 0.93804 0.94666 0.96327 1.00360 1.00552 1.01871 1.04518 1.06035 1.09256 1.09850 1.11233 1.14056 1.18759 1.21307 1.22242 1.23039 1.25093 1.30756 1.32241 1.34382 1.40876 1.46273 1.48924 1.53085 1.63207 1.72444 1.73807 4.61051 4.67129 4.73328 6.20338 22.32496 22.44936 22.48205 22.54994 22.56736 22.61613 22.63147 22.65176 22.68704 22.72245 22.77889 31.50219 41.38038 41.45797 41.46328 41.52730 41.54108 166.56273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 P O O O O O N 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 1.230244 -0.419970 -0.208290 -0.664972 -0.664226 -0.616531 -0.651609 -0.227534 -0.507939 -0.496980 0.150790 0.393998 0.082477 -0.371401 -0.394085 -0.208829 -0.301899 -0.222308 0.255177 0.240079 0.254659 0.244358 0.255210 0.297411 0.298120 0.253433 0.300007 0.264633 0.276698 0.381350 0.389021 0.388905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O O N C C C C C C C C C C C 1.230244 -0.038619 -0.208290 -0.275951 -0.275320 -0.616531 -0.056078 0.027643 -0.013201 0.002589 0.150790 0.393998 0.082477 -0.117967 -0.094078 0.055805 -0.025201 -0.222308 0.00000 -6.57061875e-01 -3.98657766e-01 -3.54643327e-02 2.08226427e+02 -7.01071288e-01 1.31691623e+02 5.19811509e+00 1.05716190e+01 1.44133416e+02 -91.8696 -6.1351 -4.2449 0.0007 0.0009 0.0016 4.8432 6.5404 30.6394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -91.8673 6.2210 30.5079 39.8892 50.9355 63.0992 87.9241 113.8338 132.2689 167.6607 199.3648 221.5172 242.8241 261.7375 279.1803 288.9414 314.5938 321.5651 339.6835 358.7088 364.1914 380.4504 405.3672 413.8189 444.1829 481.3304 515.3248 570.1314 585.6873 599.7933 620.8962 630.9782 666.3358 717.8381 719.2453 736.2497 752.6261 779.4731 825.8127 834.6079 853.9272 884.4840 898.4363 937.6209 953.0129 968.5069 980.2865 990.0486 1008.0600 1010.1859 1043.0293 1047.3497 1054.4543 1074.0528 1085.5359 1101.3180 1108.3622 1120.4093 1131.9587 1167.2370 1172.6444 1194.9541 1218.9444 1269.9828 1299.8131 1301.6308 1369.9609 1372.6858 1398.6410 1443.7798 1470.2554 1485.3500 1577.7484 1608.3073 1624.7556 1644.4704 3100.7788 3106.7721 3115.9862 3126.7957 3140.8039 3163.2359 3166.2004 3197.9394 3215.1827 3466.8976 3517.7497 3590.0283 3593.7506 3606.3298 1.4547 9.5811 10.7606 5.6457 2.8906 3.8475 6.9769 4.7306 6.7578 4.0134 4.5172 3.8160 5.3150 2.3648 3.4993 1.8385 1.2101 4.1413 4.2019 5.8926 3.4445 6.1185 3.1689 4.2081 3.8029 3.5671 3.4875 2.6450 1.3844 1.9656 3.3306 3.1250 9.9817 8.2501 5.1935 5.0968 4.3891 1.1347 1.2484 1.8642 1.9685 1.3698 4.1816 3.5848 2.7642 1.4854 1.1760 1.9201 1.3826 3.4871 2.2906 1.2344 2.5883 1.3962 2.2473 1.1740 1.6701 2.2351 2.0277 1.4623 2.0437 1.2560 1.8945 2.2043 1.8493 1.5042 5.1945 1.6521 3.8415 1.0862 1.3291 2.3106 7.2579 4.9795 1.1503 9.5302 1.0526 1.0652 1.0845 1.0896 1.0895 1.0948 1.0961 1.1166 1.1146 1.0444 1.0642 1.0659 1.0662 1.0996 0.0072 0.0002 0.0059 0.0053 0.0044 0.0090 0.0318 0.0361 0.0697 0.0665 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