Gaussian 09 GINC-KIMIK2110 CBGUSER 000159496 EM64L-G09RevD.01 1-Sep-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 178.07859999999994 0 1 AuxInfo=1/0/N:12,13,7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:28OOOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s7;s5s8;s7;s8;s9;s10;s11;s6;s12;s12;s13;s13;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17678.inp" -scrdir="/scratch/" chk=000159496.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 000159496 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 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 9 24 10 25 11 26 12 27 13 28 7 8 19 9 12 14 10 13 15 11 16 11 17 18 20 21 22 23 1.4287 0.9725 1.4267 0.9724 1.4298 0.9727 1.4139 0.9725 1.4132 0.9723 1.4668 1.4678 1.0199 1.5372 1.5319 1.0972 1.5383 1.5345 1.0983 1.5308 1.0975 1.5281 1.0981 1.0964 1.0945 1.0956 1.094 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 13 7 7 8 6 6 6 9 9 12 6 6 6 10 10 13 1 1 1 7 7 11 2 2 2 8 8 11 3 3 3 9 9 10 4 4 4 7 7 20 5 5 5 8 8 22 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 24 25 26 27 28 8 19 19 9 12 14 12 14 14 10 13 15 13 15 15 7 11 16 11 16 16 8 11 17 11 17 17 9 10 18 10 18 18 7 20 21 20 21 21 8 22 23 22 23 23 107.434 107.4397 107.3561 107.6211 107.2213 113.6019 109.5317 109.4767 111.3229 108.5182 110.181 110.8733 109.3971 106.4296 110.6225 111.9977 106.2857 113.7549 107.5065 106.1887 109.7062 108.6169 106.4688 112.0133 110.9584 108.8963 110.4675 108.6148 106.5149 112.3434 109.6669 109.0513 108.8908 108.2738 106.3367 110.6588 110.8898 111.6268 108.3121 108.4302 109.0234 111.351 111.8554 107.7936 108.2115 108.8313 108.1013 112.5699 110.7268 108.2915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 8 8 8 19 19 19 7 7 7 19 19 19 6 6 6 12 12 12 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 13 13 13 15 15 15 6 6 6 10 10 10 15 15 15 1 1 1 7 7 7 16 16 16 2 2 2 8 8 8 17 17 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 11 16 8 11 17 9 10 18 7 20 21 8 22 23 9 12 14 9 12 14 10 13 15 10 13 15 1 11 16 1 11 16 1 11 16 4 20 21 4 20 21 4 20 21 2 11 17 2 11 17 2 11 17 5 22 23 5 22 23 5 22 23 3 10 18 3 10 18 3 10 18 3 9 18 3 9 18 3 9 18 178.9742 56.2375 -60.8881 57.4318 -178.934 -61.6036 -178.579 -58.202 61.881 59.7963 -179.2382 -62.1337 179.4581 -57.9193 59.49 56.7618 179.0459 -64.7926 179.5186 -58.1974 57.9641 -56.8428 71.1984 -173.2525 -179.6298 -51.5887 63.9604 -173.9145 -53.2125 68.7206 65.172 -174.126 -52.1929 -51.9047 68.7972 -169.2696 -63.0251 177.8361 57.1518 59.532 -59.6068 179.7089 178.4146 59.2759 -61.4084 175.4384 53.9869 -67.4573 48.3616 -73.0899 165.4658 -68.9112 169.6374 48.1931 53.1685 -67.1452 171.4766 179.5261 59.2124 -62.1658 -62.4395 177.2467 55.8686 -68.8847 172.2202 47.7829 169.7837 50.8886 -73.5486 46.6779 -72.2172 163.3455 66.7065 -174.0254 -50.0096 -170.7887 -51.5206 72.4952 -48.9931 70.2749 -165.7093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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= 5886 NPrTT= 29721 LenC2= 5606 LenP2D= 19315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.52D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00371 0.00508 0.00694 0.00731 0.00981 0.01210 0.01316 0.01498 0.01535 0.02180 0.02639 0.03374 0.04370 0.04553 0.04671 0.04753 0.04848 0.05056 0.05434 0.05684 0.05741 0.05846 0.05922 0.05997 0.06198 0.06408 0.06590 0.07087 0.07207 0.09483 0.10086 0.10983 0.11257 0.11452 0.13329 0.13596 0.14732 0.15748 0.15967 0.16005 0.16021 0.16837 0.17233 0.17415 0.18086 0.18302 0.19042 0.22211 0.22881 0.26750 0.28383 0.28578 0.29232 0.29372 0.30308 0.33829 0.33930 0.33957 0.34047 0.34133 0.34186 0.34281 0.34318 0.34652 0.34898 0.35264 0.40617 0.41195 0.41482 0.42785 0.44255 0.46375 0.52220 0.52809 0.52866 0.52906 0.54045 RFO step: Lambda=-1.17901682D-07. 1 2 3 0.00082141 0.00000121 0.00000000 0.00000114 0.00000014 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.77144 1.87363 2.79229 1.86970 2.77608 1.87456 2.76751 1.89116 2.79052 1.86834 2.82527 2.81021 1.94992 2.91307 2.92414 2.10505 2.92283 2.91642 2.09510 2.89702 2.09821 2.89383 2.09693 2.10017 2.08128 2.10341 2.09589 2.09315 1.86828 1.91252 1.87185 1.82319 1.91731 2.04110 1.93016 1.89932 1.91758 1.86016 1.98681 1.92887 1.87489 1.89585 1.88548 1.97669 1.86153 1.98615 1.89711 1.85135 1.85714 1.92340 1.92966 1.95785 1.90861 1.88755 1.97012 1.84167 1.92602 1.93708 1.88947 1.89850 1.85519 1.94025 1.90941 1.93259 1.91470 1.91095 1.92177 1.87552 1.93028 1.91845 1.91288 1.90457 1.81632 1.92974 1.94788 1.94580 1.92013 1.90332 3.11323 0.98663 -1.09914 1.34733 -2.81746 -0.76944 -3.03757 -0.93317 1.17943 0.61986 2.70905 -1.49687 3.13602 -1.05587 1.06599 0.93340 3.02366 -1.16995 3.12001 -1.07291 1.01666 -0.98399 1.23252 -3.02073 3.09723 -0.96944 1.06049 -2.98080 -0.87624 1.21781 1.25451 -2.92412 -0.83007 -0.81106 1.29350 -2.89564 -0.89256 -2.95550 1.23453 1.19038 -0.87256 -2.96572 -3.04008 1.18017 -0.91299 3.05045 0.98703 -1.09537 0.83944 -1.22399 2.97680 -1.21921 3.00055 0.91816 1.07397 -1.00643 -3.12028 -3.04678 1.15601 -0.95784 -0.96197 -3.04236 1.12698 -1.16230 3.01155 0.90039 3.05512 0.94579 -1.16537 0.94885 -1.16048 3.01154 1.08147 3.13958 -1.03023 -3.06202 -1.00391 1.10947 -0.98505 1.07306 -3.09675 0.00002 0.00005 0.00009 0.00001 0.00005 0.00002 0.00004 0.00002 -0.00001 0.00002 0.00006 0.00003 0.00003 0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00012 0.00001 -0.00008 -0.00001 -0.00009 0.00001 -0.00005 0.00001 -0.00018 0.00000 0.00002 0.00002 0.00005 0.00005 0.00013 0.00002 -0.00001 0.00005 -0.00001 0.00009 0.00001 0.00002 0.00005 0.00003 -0.00001 0.00004 0.00003 0.00001 -0.00002 0.00004 -0.00001 0.00014 0.00006 0.00008 -0.00007 -0.00016 -0.00003 -0.00010 0.00002 0.00007 -0.00005 0.00009 0.00004 -0.00006 0.00008 -0.00011 -0.00007 0.00013 0.00010 0.00000 0.00005 -0.00016 -0.00005 0.00006 -0.00009 0.00011 0.00010 0.00007 -0.00003 -0.00017 0.00006 -0.00004 0.00006 -0.00014 -0.00007 0.00013 0.00004 0.00011 0.00002 0.00002 -0.00018 0.00000 0.00003 0.00008 0.00005 -0.00001 -0.00008 -0.00006 -0.00094 -0.00080 -0.00091 0.00268 0.00279 0.00271 -0.00036 -0.00051 -0.00034 -0.00040 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-0.00003 -0.00018 0.00003 0.00020 0.00012 0.00012 0.00007 0.00009 0.00001 0.00008 0.00015 -0.00007 0.00003 0.00001 0.00012 0.00000 -0.00002 -0.00006 0.00011 0.00003 0.00002 -0.00013 0.00001 -0.00011 -0.00001 0.00019 0.00013 -0.00014 -0.00024 -0.00011 -0.00012 0.00010 0.00020 -0.00003 -0.00004 0.00011 0.00002 -0.00009 0.00000 -0.00003 -0.00002 0.00014 0.00008 0.00007 -0.00027 -0.00017 0.00014 -0.00027 0.00017 0.00018 0.00006 -0.00007 -0.00004 -0.00009 0.00004 0.00011 0.00009 -0.00018 0.00002 0.00014 -0.00035 0.00022 0.00025 -0.00033 0.00008 0.00009 0.00004 0.00009 -0.00013 -0.00008 -0.00001 -0.00154 -0.00134 -0.00162 0.00411 0.00413 0.00426 -0.00164 -0.00156 -0.00144 0.00126 0.00142 0.00143 0.00049 0.00040 0.00049 0.00015 0.00027 0.00020 -0.00020 -0.00009 -0.00015 0.00045 0.00055 0.00048 0.00074 0.00085 0.00078 -0.00058 -0.00055 -0.00066 -0.00049 -0.00046 -0.00057 -0.00055 -0.00051 -0.00062 -0.00049 -0.00030 -0.00035 -0.00058 -0.00039 -0.00044 -0.00052 -0.00032 -0.00037 -0.00053 -0.00061 -0.00054 -0.00065 -0.00072 -0.00065 -0.00060 -0.00067 -0.00061 -0.00030 -0.00033 -0.00018 -0.00014 -0.00017 -0.00002 -0.00019 -0.00022 -0.00007 0.00065 0.00060 0.00064 0.00059 0.00054 0.00058 0.00087 0.00082 0.00086 0.00022 0.00020 0.00005 0.00004 0.00001 -0.00014 -0.00005 -0.00007 -0.00022 2.77139 1.87374 2.79246 1.86972 2.77615 1.87461 2.76745 1.89113 2.79035 1.86837 2.82548 2.81033 1.95003 2.91315 2.92422 2.10506 2.92291 2.91657 2.09503 2.89706 2.09822 2.89396 2.09693 2.10015 2.08122 2.10351 2.09592 2.09317 1.86814 1.91253 1.87174 1.82318 1.91750 2.04123 1.93003 1.89908 1.91747 1.86005 1.98690 1.92908 1.87487 1.89582 1.88559 1.97671 1.86144 1.98615 1.89708 1.85134 1.85728 1.92348 1.92973 1.95758 1.90844 1.88769 1.96986 1.84184 1.92620 1.93714 1.88939 1.89846 1.85511 1.94029 1.90952 1.93267 1.91452 1.91097 1.92191 1.87517 1.93049 1.91870 1.91255 1.90466 1.81640 1.92978 1.94797 1.94567 1.92005 1.90331 3.11169 0.98528 -1.10076 1.35144 -2.81333 -0.76518 -3.03921 -0.93473 1.17799 0.62112 2.71048 -1.49544 3.13651 -1.05546 1.06647 0.93355 3.02393 -1.16975 3.11981 -1.07300 1.01651 -0.98354 1.23307 -3.02025 3.09798 -0.96860 1.06126 -2.98138 -0.87679 1.21715 1.25401 -2.92458 -0.83064 -0.81161 1.29298 -2.89626 -0.89305 -2.95580 1.23418 1.18980 -0.87295 -2.96615 -3.04060 1.17984 -0.91336 3.04991 0.98642 -1.09591 0.83879 -1.22470 2.97615 -1.21981 2.99988 0.91755 1.07367 -1.00676 -3.12046 -3.04692 1.15584 -0.95786 -0.96216 -3.04258 1.12691 -1.16165 3.01215 0.90102 3.05571 0.94633 -1.16479 0.94973 -1.15966 3.01240 1.08169 3.13978 -1.03018 -3.06198 -1.00390 1.10933 -0.98510 1.07299 -3.09697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000017 0.005095 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.168978e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 9 24 10 25 11 26 12 27 13 28 7 8 19 9 12 14 10 13 15 11 16 11 17 18 20 21 22 23 1.4666 0.9915 1.4776 0.9894 1.469 0.992 1.4645 1.0008 1.4767 0.9887 1.4951 1.4871 1.0319 1.5415 1.5474 1.1139 1.5467 1.5433 1.1087 1.533 1.1103 1.5314 1.1096 1.1114 1.1014 1.1131 1.1091 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 12 13 7 7 8 6 6 6 9 9 12 6 6 6 10 10 13 1 1 1 7 7 11 2 2 2 8 8 11 3 3 3 9 9 10 4 4 4 7 7 20 5 5 5 8 8 22 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 24 25 26 27 28 8 19 19 9 12 14 12 14 14 10 13 15 13 15 15 7 11 16 11 16 16 8 11 17 11 17 17 9 10 18 10 18 18 7 20 21 20 21 21 8 22 23 22 23 23 107.0443 109.5794 107.2492 104.461 109.8535 116.9466 110.5901 108.8232 109.8691 106.5796 113.8356 110.5164 107.4235 108.6244 108.03 113.2561 106.6581 113.7981 108.6965 106.0748 106.4061 110.2025 110.5613 112.1768 109.3553 108.1485 112.8798 105.5201 110.3531 110.9867 108.2585 108.7762 106.2947 111.1679 109.4011 110.7291 109.7042 109.4894 110.1093 107.4594 110.5968 109.9191 109.5999 109.1239 104.0673 110.5659 111.6053 111.4862 110.0153 109.0523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 8 8 8 19 19 19 7 7 7 19 19 19 6 6 6 12 12 12 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 13 13 13 15 15 15 6 6 6 10 10 10 15 15 15 1 1 1 7 7 7 16 16 16 2 2 2 8 8 8 17 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 11 16 8 11 17 9 10 18 7 20 21 8 22 23 9 12 14 9 12 14 10 13 15 10 13 15 1 11 16 1 11 16 1 11 16 4 20 21 4 20 21 4 20 21 2 11 17 2 11 17 2 11 17 5 22 23 5 22 23 5 22 23 3 10 18 3 10 18 3 10 18 3 9 18 3 9 18 3 9 178.3747 56.5295 -62.9763 77.1964 -161.4286 -44.0856 -174.0399 -53.4666 67.5766 35.5154 155.2174 -85.7644 179.6806 -60.4967 61.0766 53.4799 173.2432 -67.0329 178.7633 -61.4734 58.2504 -56.3782 70.6184 -173.0752 177.4584 -55.5451 60.7614 -170.7871 -50.205 69.7752 71.878 -167.5399 -47.5596 -46.4702 74.1119 -165.9078 -51.1398 -169.3375 70.7335 68.2036 -49.9941 -169.9231 -174.1837 67.6186 -52.3104 174.7777 56.5524 -62.7601 48.0961 -70.1292 170.5583 -69.8555 171.9191 52.6067 61.5337 -57.6641 -178.7786 -174.5678 66.2344 -54.8801 -55.1167 -174.3145 64.571 -66.5951 172.5488 51.5883 175.0457 54.1897 -66.7709 54.3652 -66.4909 172.5486 61.9636 179.8845 -59.0278 -175.4407 -57.5198 63.5679 -56.4391 61.4819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.07859999999994 AuxInfo=1/0/N:12,13,7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:28OOOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s7;s5s8;s7;s8;s9;s10;s11;s6;s12;s12;s13;s13;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793706 0.000000 2.888804 2.851918 0.000000 3.511750 5.924016 5.008024 0.000000 5.551622 4.202738 5.810700 5.413853 0.000000 3.720943 3.722670 4.175110 2.829544 2.800719 0.000000 2.425912 4.205812 3.776214 2.388958 3.549423 1.466849 0.000000 4.204080 2.436551 3.773752 4.177375 2.388939 1.467790 2.455628 0.000000 1.428682 3.755119 2.409355 2.877414 4.622199 2.480785 1.537161 2.928888 0.000000 3.754307 1.426705 2.397822 4.498131 3.781865 2.472113 2.916599 1.538314 2.515807 0.000000 2.404376 2.400520 1.429765 4.245891 4.438999 2.924245 2.543694 2.547327 1.530845 1.528124 0.000000 2.969688 5.667338 4.921416 1.413925 4.567110 2.434310 1.531935 3.779314 2.527401 4.309096 3.894010 0.000000 4.699127 2.883617 4.523883 5.209436 1.413166 2.489231 3.084539 1.534469 3.736492 2.573469 3.210698 4.439699 0.000000 2.615837 4.416344 4.181006 3.310837 3.180511 2.113269 1.097184 2.758517 2.164931 3.352293 2.854853 2.121657 2.795872 0.000000 5.217338 2.735257 4.518263 4.688332 2.610225 2.065135 3.364026 1.098291 3.872146 2.142223 3.465254 4.496615 2.121454 3.750538 0.000000 2.033359 4.145775 2.549369 2.499171 5.342524 2.822737 2.184974 3.400372 1.097462 2.845745 2.153158 2.725622 4.506236 3.077081 4.142400 0.000000 4.145571 2.032766 2.554022 4.358480 4.548212 2.783388 3.360819 2.170114 2.830948 1.098144 2.153275 4.520183 3.497761 4.054124 2.394210 2.723402 0.000000 2.583184 2.606979 2.031774 4.955946 4.300200 3.438350 2.914279 2.919953 2.177714 2.184527 1.096372 4.322258 3.028600 2.799148 3.916115 3.057909 3.068164 0.000000 4.462531 4.471621 5.166628 3.152968 2.389585 1.019862 2.047453 2.047623 3.365779 3.359576 3.864061 2.612754 2.631663 2.390466 2.371210 3.739175 3.701941 4.231396 0.000000 2.662818 6.281958 5.135675 2.043410 5.326858 3.398455 2.183016 4.619379 2.785952 4.970006 4.239407 1.094469 5.131077 2.464007 5.443780 3.043213 5.238816 4.535833 3.616239 0.000000 3.960242 6.239093 5.867270 2.051678 4.341617 2.687288 2.190152 4.082404 3.493621 4.931528 4.721184 1.095598 4.559169 2.486015 4.669250 3.751626 5.190690 5.056777 2.426706 1.769480 0.000000 4.095470 3.200437 4.277466 5.224917 2.047419 2.841736 2.883979 2.200011 3.424047 2.858756 2.944581 4.263769 1.094002 2.287988 3.061330 4.373965 3.898217 2.453309 3.070235 4.745070 4.471838 0.000000 5.477953 2.602875 4.803440 6.191674 2.038856 3.430177 4.094029 2.177661 4.522587 2.853818 3.674504 5.497833 1.094776 3.823856 2.431775 5.253614 3.764751 3.406257 3.609433 6.179996 5.645892 1.774026 0.000000 0.972547 4.867309 2.483841 4.158871 6.280050 4.420185 3.263529 4.728033 1.954371 3.972742 2.519535 3.838591 5.288148 3.512607 5.704112 2.268060 4.260602 2.737544 5.252619 3.525586 4.871227 4.697869 5.944515 0.000000 5.611427 0.972436 3.705602 6.292588 4.192713 3.940569 4.712431 2.566723 4.455059 1.952618 3.242012 6.119697 3.052854 4.974092 2.454691 4.748364 2.272067 3.518962 4.572462 6.849018 6.587203 3.645881 2.598657 5.736311 0.000000 3.750637 2.451319 0.972671 5.868564 5.975922 4.695312 4.477431 4.000339 3.249141 2.526604 1.954490 5.741810 4.606988 4.781822 4.641483 3.456064 2.746140 2.272041 5.658565 6.008094 6.629014 4.415628 4.660863 3.342766 3.303566 0.000000 4.095423 5.611874 5.112406 0.972513 5.040709 2.421151 2.532294 3.747732 3.156605 4.207062 4.295573 1.943575 4.907305 3.520316 4.059605 2.748036 3.963424 5.077373 2.684318 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13225 0.85955 0.93804 0.91397 1.26392 1.03558 1.17455 0.47531 0.24499 0.40991 1.13225 0.85954 0.93803 0.91330 0.99435 1.25259 1.22661 0.23157 0.46865 0.42470 1.13225 0.85955 0.93767 0.91228 1.11237 1.02633 1.33532 0.33713 0.28666 0.51141 1.13225 0.85959 0.94127 0.88784 1.21263 1.28993 0.97529 0.42531 0.49221 0.19760 1.13225 0.85958 0.93888 0.89895 1.29130 1.02063 1.16463 0.48052 0.26932 0.38436 1.15932 0.83097 0.82794 0.79073 0.93252 0.96876 1.16223 0.13576 0.16402 0.37180 1.17429 0.81403 0.73263 0.55220 0.87082 0.86818 0.88446 0.03079 0.09122 0.15729 1.17431 0.81401 0.73111 0.57725 0.81983 0.89055 0.90743 0.09086 0.08136 0.11110 1.17435 0.81402 0.74195 0.53618 0.84747 0.88361 0.85213 0.06430 0.09631 0.05932 1.17436 0.81400 0.74086 0.56806 0.74924 0.88002 0.95144 -0.01455 0.11698 0.20764 1.17435 0.81396 0.74292 0.53949 0.92420 0.73482 0.92732 0.15748 0.02411 0.16162 1.17433 0.81414 0.74283 0.62463 0.90232 0.93582 0.78263 0.14202 0.19639 0.10373 1.17431 0.81423 0.74417 0.58448 0.95975 0.72259 0.94441 0.24717 0.03063 0.17598 0.52253 0.25150 0.52191 0.24632 0.51419 0.22878 0.51949 0.21784 0.51897 0.22886 0.50462 0.20134 0.51614 0.23084 0.52311 0.28155 0.52468 0.25738 0.52202 0.26718 0.49086 0.14475 0.49592 0.15348 0.48946 0.14342 0.49154 0.16197 0.49599 0.14610 -5.2187 1.7468 0.6470 5.5412 -81.4505 -76.4965 -74.5639 -0.7524 1.8955 3.6208 -3.9468 1.0071 2.9397 -0.7524 1.8955 3.6208 -64.8029 -8.1082 -7.8628 2.5691 5.4311 7.2013 -20.7056 9.7949 17.3274 -12.1374 -1563.0886 -1134.2700 -322.8426 -67.0434 81.2961 8.8093 0.0952 -20.7174 13.3045 -401.7751 -280.8228 -217.1908 47.2311 -30.4389 -16.2360 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 0 178.07859999999994 AuxInfo=1/0/N:12,13,7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:28OOOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s7;s5s8;s7;s8;s9;s10;s11;s6;s12;s12;s13;s13;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852892 0.000000 2.889901 2.847462 0.000000 3.797312 5.902419 5.132123 0.000000 5.703907 4.291970 5.886560 5.474077 0.000000 3.732609 3.788278 4.212109 2.758586 2.872268 0.000000 2.409207 4.313360 3.797725 2.469299 3.748306 1.495071 0.000000 4.263533 2.520468 3.840369 4.123096 2.381224 1.487098 2.541994 0.000000 1.466584 3.776661 2.402513 3.035684 4.751562 2.485590 1.541531 2.970414 0.000000 3.810394 1.477617 2.475440 4.426430 3.804329 2.455108 2.959024 1.546696 2.521334 0.000000 2.460478 2.395685 1.469041 4.320558 4.474363 2.888831 2.551588 2.536512 1.533039 1.531351 0.000000 3.008591 5.727785 4.921150 1.464504 4.812996 2.439245 1.547386 3.830953 2.538254 4.293879 3.901604 0.000000 4.738619 2.967937 4.524946 5.244817 1.476682 2.530929 3.198019 1.543303 3.774958 2.588522 3.170598 4.583675 0.000000 2.508019 4.623607 4.190329 3.418477 3.521412 2.195939 1.113944 2.932787 2.155353 3.478823 2.887862 2.176292 3.021028 0.000000 5.292026 2.846916 4.632715 4.554880 2.514334 2.094248 3.446347 1.108682 3.925808 2.172744 3.482165 4.520109 2.135064 3.922712 0.000000 2.127793 4.104989 2.572325 2.610875 5.429428 2.810885 2.177998 3.407344 1.110326 2.796372 2.154860 2.675859 4.521610 3.068903 4.157677 0.000000 4.143946 2.134295 2.690848 4.112702 4.538273 2.700045 3.303658 2.167724 2.762531 1.109648 2.161075 4.351013 3.517945 4.085047 2.435278 2.576861 0.000000 2.651054 2.620686 2.116097 5.024614 4.216899 3.303814 2.855265 2.805081 2.175829 2.171583 1.111363 4.315966 2.850600 2.750065 3.832647 3.078285 3.083021 0.000000 4.488207 4.563927 5.216271 3.059590 2.475844 1.031852 2.094045 2.065517 3.392389 3.357268 3.847094 2.655540 2.701720 2.502565 2.374656 3.744590 3.627047 4.103963 0.000000 2.620851 6.301067 5.011722 2.079818 5.691064 3.400084 2.183725 4.676348 2.701905 4.910721 4.197345 1.101365 5.337843 2.558332 5.468186 2.838195 4.984234 4.556216 3.702618 0.000000 3.906414 6.369272 5.880449 2.128523 4.626606 2.769730 2.188348 4.195862 3.495959 4.977821 4.727660 1.113075 4.730742 2.458231 4.784228 3.748066 5.120764 4.990563 2.551212 1.804212 0.000000 4.091112 3.362524 4.287147 5.256660 2.135731 2.803259 2.914554 2.205851 3.429771 2.917939 2.926527 4.345067 1.109099 2.410409 3.078960 4.369123 3.935410 2.306349 3.045031 4.916973 4.517099 0.000000 5.433500 2.595276 4.687126 6.193161 2.147554 3.477225 4.172592 2.186056 4.483628 2.806439 3.537313 5.613895 1.107645 4.012660 2.497229 5.192393 3.769109 3.140048 3.718309 6.336198 5.822967 1.805273 0.000000 0.991480 4.903741 2.472743 4.464131 6.424628 4.455258 3.270353 4.798937 1.996578 4.039312 2.587048 3.883490 5.318881 3.432851 5.799875 2.386232 4.296797 2.842834 5.301378 3.452449 4.843385 4.696623 5.871121 0.000000 5.699732 0.989404 3.621983 6.276493 4.546291 4.169393 4.944144 2.849830 4.511983 2.035219 3.252303 6.274196 3.418175 5.352530 2.785412 4.683894 2.318761 3.584301 4.865576 6.940404 6.876339 4.043475 2.937639 5.759407 0.000000 3.801882 2.405449 0.991975 5.955224 6.035122 4.724957 4.524633 4.049337 3.262865 2.586634 2.001581 5.761516 4.605135 4.851447 4.728458 3.461638 2.877740 2.405343 5.704001 5.932946 6.669389 4.465765 4.528516 3.381482 3.133825 0.000000 4.112218 5.263849 4.933454 1.000761 4.872819 2.143005 2.409276 3.414292 3.030178 3.813056 4.036079 1.969337 4.666817 3.445191 3.686753 2.613183 3.432390 4.789120 2.476202 2.841306 2.512110 4.869732 5.558671 4.751787 5.527998 5.644736 0.000000 6.263128 4.888725 6.519453 6.323940 0.988685 3.780597 4.469644 3.267335 5.463446 4.580987 5.125441 5.530182 2.037093 4.034989 3.435188 6.238234 5.406520 4.682349 3.352991 6.333829 5.257329 2.416824 2.434894 6.984301 5.175137 6.615786 5.786761 0.000000 0.8318801 0.6977204 0.4635226 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= 157 157 157 157 157 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 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= 5886 NPrTT= 29721 LenC2= 5595 LenP2D= 19238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.67D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -705.432750760312 -705.469919273097 -0.037168512785 -705.693684315173 -0.223765042076 -705.699468694069 -0.005784378897 -705.702994795451 -0.003526101381 -705.703074303084 -0.000079507633 -705.703081297596 -0.000006994512 -705.703276863668 -0.000195566072 -705.703277062804 -0.000000199135 -705.703277097755 -0.000000034951 -705.703277138612 -0.000000040858 -705.703277140184 -0.000000001572 -705.703277140255 -0.000000000071 -705.703277140251 0.000000000004 -705.703277140269 -0.000000000018 -705.703277140 15 7.034956124068e+02 -3.538693838468e+03 1.188250728197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 2818572288 MDV= 2735521003 LenX= 2735521003 LenY= 2735494962 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05318472e+00 6.87253943e-01 2.54529761e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014195472 0.011905012 0.025626095 -0.019183952 -0.017884977 0.018283554 0.021928893 -0.021817976 -0.006075850 0.031527836 -0.011551751 -0.020039159 0.012328269 0.034143024 -0.011904643 0.003631090 -0.008336091 -0.011701455 0.007958641 0.001397019 0.013918580 -0.000964679 0.006632663 -0.003145977 -0.010293684 -0.003140853 -0.008450535 0.016371705 0.015856053 0.000678286 -0.008967025 0.016543620 -0.009420418 -0.005552867 -0.001869739 0.010677508 -0.009585334 -0.026643877 0.003454376 -0.002510738 -0.003702296 0.014367427 -0.004883507 0.003504435 -0.006238389 -0.002864499 0.004735281 -0.012694565 0.012146342 0.002165775 -0.005763661 -0.002933022 0.011240956 0.009206625 -0.001429357 0.009910244 -0.000751217 0.001506894 -0.005057663 0.001530630 -0.004991080 0.012138066 0.006933712 0.004949314 -0.011073793 0.006338050 -0.008029307 -0.011006045 -0.001394755 0.000887491 -0.015982763 -0.000373547 -0.013698569 0.002494500 -0.009626062 -0.013891917 -0.008859136 -0.000879037 -0.012643456 0.002472822 -0.012177551 -0.005008955 0.011787489 0.009621977 0.034143024 0.011782007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.725710629293 -705.725730061430 -0.000019432137 -705.725729817304 0.000000244127 -705.725730384406 -0.000000567102 -705.725730393946 -0.000000009540 -705.725730396726 -0.000000002780 -705.725730396794 -0.000000000068 -705.725730396787 0.000000000007 -705.725730397 8 7.025418712634e+02 -3.513235396754e+03 1.176140481625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 2818572288 MDV= 2735521003 LenX= 2735521003 LenY= 2735494962 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788019 -18.776411 -18.766206 -18.754852 -18.734691 -14.002611 -9.969996 -9.957032 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1.14829 0.48472 0.25773 0.41264 1.13234 0.85948 0.94100 0.92951 1.01478 1.27504 1.14912 0.28281 0.50979 0.37454 1.13233 0.85948 0.94129 0.92748 1.10307 1.00167 1.33728 0.34516 0.29989 0.52121 1.13236 0.85949 0.94658 0.90590 1.13224 1.33481 0.96910 0.37259 0.53070 0.25132 1.13235 0.85952 0.94249 0.91847 1.28518 0.98656 1.16543 0.48422 0.28345 0.40455 1.15936 0.83098 0.82579 0.80413 0.92577 0.96406 1.15094 0.14761 0.18862 0.38832 1.17436 0.81406 0.73264 0.56404 0.84851 0.85907 0.88550 0.03062 0.08805 0.18971 1.17436 0.81404 0.73164 0.58211 0.80646 0.88322 0.90564 0.06033 0.08131 0.11784 1.17440 0.81401 0.74035 0.54505 0.84271 0.87584 0.84005 0.07256 0.08712 0.07349 1.17444 0.81400 0.73817 0.59260 0.73329 0.86892 0.94646 -0.00566 0.10653 0.20774 1.17440 0.81397 0.74028 0.54684 0.91924 0.71857 0.92408 0.13696 0.01695 0.15020 1.17441 0.81415 0.74090 0.63460 0.90518 0.94681 0.73315 0.13434 0.21107 0.06426 1.17441 0.81423 0.74245 0.61735 0.95620 0.69575 0.93012 0.23984 0.03661 0.16323 0.51288 0.25993 0.51494 0.24439 0.50958 0.24844 0.51312 0.23562 0.51302 0.25840 0.49772 0.19722 0.51234 0.24322 0.51530 0.29768 0.51645 0.27502 0.51231 0.26184 0.48119 0.15645 0.48624 0.16167 0.47866 0.15912 0.47384 0.18046 0.48792 0.15929 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 O O O O O N C C C C C C C H H H H H H H H H H H H H H H -0.459461 -0.468409 -0.468858 -0.435084 -0.462224 -0.385585 -0.186549 -0.156953 -0.065579 -0.176480 -0.141509 -0.358869 -0.370184 0.227192 0.240675 0.241987 0.251255 0.228580 0.305058 0.244440 0.187019 0.208535 0.225853 0.362355 0.352091 0.362223 0.345695 0.352787 0.00000 -2.22745213e+00 3.29464061e-01 2.86734243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6616 0.8374 0.7288 5.7694 -82.6158 -77.1877 -75.3346 -1.6295 5.1713 6.7208 -4.2364 1.1917 3.0447 -1.6295 5.1713 6.7208 -61.8468 -10.6232 -8.5056 -5.3829 -7.4919 13.1027 -31.0115 2.9843 18.0778 -10.9833 -1569.4325 -1139.2281 -358.9931 -63.7125 104.8819 -0.2830 29.6949 5.3100 30.0887 -407.9806 -304.4887 -226.7092 77.8865 -16.2436 -20.8172 0 -705.7257304 7.849E-9 3.025E-5 -3.1496943,0.8860036,2.2636907,-1.2115188,3.8447132,4.9967232 C01 [X(C7H15N1O5)] -2.2274521 0.3294641 0.2867342 @ 0.000047343 0.000049734 0.000010784 -0.000090725 0.000002997 0.000046278 0.000060625 -0.000047396 -0.000029416 0.000013746 -0.000038150 -0.000019141 -0.000014356 -0.000036330 0.000006688 -0.000013251 -0.000004661 -0.000058526 0.000031893 0.000004037 0.000055600 -0.000037124 -0.000025626 -0.000000679 -0.000027040 -0.000062232 0.000016799 0.000088683 -0.000031619 -0.000048896 0.000017324 0.000063518 0.000020311 -0.000001885 0.000007507 0.000026141 -0.000035137 0.000025135 0.000001877 0.000005295 0.000002106 -0.000009838 0.000007770 -0.000007786 0.000021083 0.000011067 0.000026089 0.000000941 -0.000012132 0.000016280 0.000008354 0.000012891 0.000009269 -0.000016942 -0.000019442 0.000033369 0.000006130 0.000006821 0.000039301 -0.000037050 -0.000035599 0.000033550 0.000011621 0.000007639 0.000001225 -0.000004258 -0.000006132 -0.000017725 0.000003269 -0.000000965 -0.000035404 -0.000002894 0.000009753 -0.000045713 -0.000020593 -0.000002220 -0.000006880 0.000029771 -0.000008503 0.000041500 -0.000030754 -0.000016337 0.000003905 0.000013341 178.07859999999994 AuxInfo=1/0/N:12,13,7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:28OOOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s7;s5s8;s7;s8;s9;s10;s11;s6;s12;s12;s13;s13;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000159496 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.07859999999994 0 1 AuxInfo=1/0/N:12,13,7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:28OOOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s7;s5s8;s7;s8;s9;s10;s11;s6;s12;s12;s13;s13;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18708.inp" -scrdir="/scratch/" chk=000159496-Freq.chk nprocshared=8 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 000159496 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 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000404 0.000085 0.008192 0.002967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.658399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.8273042044 160 372 160 52 52 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 0 178.07859999999994 AuxInfo=1/0/N:12,13,7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:28OOOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s7;s5s8;s7;s8;s9;s10;s11;s6;s12;s12;s13;s13;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852892 0.000000 2.889901 2.847463 0.000000 3.797313 5.902420 5.132124 0.000000 5.703907 4.291970 5.886560 5.474077 0.000000 3.732609 3.788278 4.212109 2.758586 2.872268 0.000000 2.409207 4.313360 3.797725 2.469300 3.748306 1.495071 0.000000 4.263533 2.520468 3.840370 4.123096 2.381224 1.487098 2.541993 0.000000 1.466585 3.776661 2.402513 3.035684 4.751562 2.485590 1.541531 2.970414 0.000000 3.810394 1.477617 2.475440 4.426430 3.804329 2.455108 2.959024 1.546696 2.521334 0.000000 2.460478 2.395686 1.469041 4.320559 4.474364 2.888831 2.551588 2.536512 1.533039 1.531351 0.000000 3.008591 5.727785 4.921150 1.464504 4.812996 2.439244 1.547386 3.830952 2.538253 4.293878 3.901603 0.000000 4.738618 2.967937 4.524946 5.244817 1.476683 2.530928 3.198018 1.543302 3.774957 2.588522 3.170597 4.583675 0.000000 2.508018 4.623607 4.190329 3.418477 3.521413 2.195940 1.113943 2.932787 2.155353 3.478823 2.887862 2.176291 3.021028 0.000000 5.292026 2.846915 4.632715 4.554880 2.514333 2.094248 3.446346 1.108681 3.925807 2.172744 3.482165 4.520108 2.135064 3.922711 0.000000 2.127793 4.104990 2.572325 2.610876 5.429429 2.810886 2.177999 3.407344 1.110326 2.796372 2.154860 2.675859 4.521610 3.068903 4.157677 0.000000 4.143946 2.134295 2.690848 4.112702 4.538273 2.700045 3.303658 2.167724 2.762530 1.109648 2.161075 4.351012 3.517945 4.085047 2.435278 2.576861 0.000000 2.651054 2.620686 2.116096 5.024615 4.216900 3.303814 2.855264 2.805080 2.175829 2.171583 1.111363 4.315966 2.850599 2.750065 3.832646 3.078286 3.083021 0.000000 4.488206 4.563927 5.216270 3.059590 2.475844 1.031851 2.094044 2.065516 3.392388 3.357267 3.847093 2.655540 2.701720 2.502565 2.374655 3.744590 3.627046 4.103963 0.000000 2.620850 6.301066 5.011722 2.079819 5.691063 3.400084 2.183725 4.676348 2.701905 4.910721 4.197345 1.101365 5.337843 2.558331 5.468185 2.838195 4.984233 4.556216 3.702618 0.000000 3.906413 6.369271 5.880449 2.128523 4.626606 2.769730 2.188348 4.195861 3.495958 4.977821 4.727659 1.113074 4.730741 2.458231 4.784227 3.748065 5.120764 4.990562 2.551212 1.804212 0.000000 4.091111 3.362525 4.287147 5.256661 2.135732 2.803259 2.914553 2.205851 3.429771 2.917939 2.926527 4.345066 1.109099 2.410409 3.078959 4.369124 3.935410 2.306348 3.045030 4.916972 4.517098 0.000000 5.433499 2.595276 4.687126 6.193161 2.147554 3.477226 4.172592 2.186056 4.483627 2.806439 3.537313 5.613895 1.107646 4.012661 2.497229 5.192393 3.769110 3.140047 3.718309 6.336198 5.822967 1.805274 0.000000 0.991481 4.903741 2.472742 4.464132 6.424628 4.455259 3.270353 4.798937 1.996578 4.039312 2.587048 3.883491 5.318881 3.432851 5.799875 2.386232 4.296797 2.842835 5.301378 3.452449 4.843385 4.696623 5.871121 0.000000 5.699733 0.989404 3.621983 6.276494 4.546291 4.169393 4.944144 2.849830 4.511983 2.035219 3.252303 6.274196 3.418174 5.352531 2.785412 4.683895 2.318761 3.584301 4.865576 6.940404 6.876339 4.043476 2.937638 5.759407 0.000000 3.801882 2.405450 0.991975 5.955225 6.035122 4.724957 4.524633 4.049337 3.262865 2.586634 2.001580 5.761516 4.605135 4.851447 4.728458 3.461638 2.877741 2.405343 5.704001 5.932946 6.669388 4.465765 4.528516 3.381481 3.133825 0.000000 4.112218 5.263849 4.933454 1.000761 4.872819 2.143005 2.409276 3.414292 3.030178 3.813056 4.036079 1.969337 4.666817 3.445191 3.686752 2.613183 3.432390 4.789119 2.476202 2.841306 2.512110 4.869731 5.558671 4.751788 5.527998 5.644736 0.000000 6.263128 4.888725 6.519452 6.323940 0.988685 3.780597 4.469644 3.267334 5.463446 4.580987 5.125441 5.530182 2.037093 4.034989 3.435187 6.238234 5.406520 4.682349 3.352991 6.333828 5.257328 2.416824 2.434895 6.984301 5.175137 6.615786 5.786761 0.000000 C7H15NO5 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 0 178.07859999999994 AuxInfo=1/0/N:12,13,7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:28OOOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s7;s5s8;s7;s8;s9;s10;s11;s6;s12;s12;s13;s13;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8318800 0.6977204 0.4635226 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= 5886 NPrTT= 29721 LenC2= 5595 LenP2D= 19238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.67D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -705.476114396419 -705.499587727314 -0.023473330895 -705.713116846571 -0.213529119257 -705.721472977729 -0.008356131158 -705.725501719534 -0.004028741806 -705.725635719382 -0.000133999848 -705.725643029945 -0.000007310563 -705.725767190381 -0.000124160435 -705.725767283940 -0.000000093559 -705.725767425469 -0.000000141529 -705.725767459006 -0.000000033538 -705.725767460595 -0.000000001589 -705.725767460724 -0.000000000129 -705.725767460730 -0.000000000005 -705.725767460728 0.000000000002 -705.725767461 15 7.025417037826e+02 -3.513235172732e+03 1.176140397284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138114. IVT= 97914 IEndB= 97914 NGot= 2818572288 MDV= 2735520735 LenX= 2735520735 LenY= 2735494694 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= 12880 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048425. 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= 12880 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= 6.46D-15 1.15D-09 XBig12= 9.10D+01 1.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.46D-15 1.15D-09 XBig12= 8.89D+00 3.92D-01. 84 vectors produced by pass 2 Test12= 6.46D-15 1.15D-09 XBig12= 2.37D-02 1.96D-02. 84 vectors produced by pass 3 Test12= 6.46D-15 1.15D-09 XBig12= 9.27D-06 2.22D-04. 49 vectors produced by pass 4 Test12= 6.46D-15 1.15D-09 XBig12= 5.84D-10 3.16D-06. 3 vectors produced by pass 5 Test12= 6.46D-15 1.15D-09 XBig12= 4.84D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 388 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.071 -0.980 101.268 -2.815 1.420 84.406 159.516 -1.120 154.203 -3.756 -0.388 145.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT960.600S Fri Sep 1 17:19:11 2017 -18.78802 -18.77641 -18.76621 -18.75486 -18.73470 -14.00261 -9.97000 -9.95704 -9.95527 -9.95004 -9.94822 -9.93604 -9.93043 -0.95954 -0.94111 -0.93727 -0.91888 -0.90750 -0.84299 -0.71866 -0.70853 -0.64491 -0.61225 -0.57320 -0.55355 -0.50587 -0.49571 -0.47978 -0.46924 -0.45523 -0.43555 -0.41784 -0.41574 -0.40543 -0.39599 -0.39292 -0.37121 -0.35286 -0.34774 -0.33203 -0.32669 -0.31284 -0.29638 -0.29184 -0.27768 -0.25972 -0.25089 -0.23571 -0.22861 -0.21877 -0.20225 -0.19465 0.00267 0.02503 0.04053 0.06527 0.07198 0.07814 0.08538 0.09396 0.11030 0.11894 0.12880 0.13077 0.13269 0.13771 0.14695 0.15787 0.16773 0.17454 0.17997 0.18656 0.19328 0.19509 0.21318 0.21585 0.23246 0.24823 0.25401 0.26152 0.30764 0.31528 0.32788 0.33370 0.34378 0.35643 0.36838 0.38122 0.39160 0.40431 0.41373 0.42972 0.43564 0.46274 0.46576 0.48098 0.49418 0.49696 0.53578 0.54797 0.58833 0.61611 0.62817 0.64638 0.67604 0.68807 0.69606 0.73720 0.76965 0.77407 0.78295 0.78745 0.82500 0.82968 0.85095 0.86255 0.88738 0.89627 0.90717 0.91048 0.94109 0.96570 0.97734 0.98192 0.98576 1.00753 1.02046 1.04372 1.06788 1.09264 1.11281 1.13274 1.14668 1.17635 1.20015 1.22176 1.23677 1.28922 1.30025 1.38652 1.48676 1.53084 1.63354 1.67632 1.70308 1.73986 1.79960 22.42308 22.51077 22.55596 22.60557 22.63058 22.64172 22.67443 31.51340 41.45644 41.48385 41.50897 41.53184 41.56144 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 O O O O O N C C C C C C C H H H H H H H H H H H H H H H -0.459416 -0.468403 -0.468859 -0.435085 -0.462217 -0.385465 -0.186862 -0.156955 -0.065720 -0.176632 -0.141390 -0.358789 -0.370183 0.227310 0.240686 0.242052 0.251307 0.228581 0.305029 0.244443 0.187005 0.208556 0.225852 0.362354 0.352092 0.362228 0.345694 0.352786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O N C C C C C C C -0.097062 -0.116311 -0.106631 -0.089391 -0.109430 -0.080437 0.040448 0.083732 0.176332 0.074675 0.087190 0.072659 0.064225 0.00000 -2.24176861e+00 -2.33235114e-01 -2.68861187e-01 1.08070915e+02 -9.80371312e-01 1.01268006e+02 -2.81511629e+00 1.42034952e+00 8.44060308e+01 -10.8786 0.0005 0.0006 0.0012 5.1392 17.0565 63.2040 76.8424 99.1119 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 63.1649 76.8047 99.0614 117.9249 137.6256 179.9307 215.9242 239.2168 251.6216 267.7933 281.1160 297.5056 315.0002 330.5981 392.6111 405.6193 423.9813 443.8222 464.0825 482.4497 506.7536 572.3757 585.8181 645.1311 686.3123 792.7477 838.2443 880.3451 930.1161 947.2528 966.3130 974.8263 994.6856 1012.4116 1037.4584 1050.2132 1057.9951 1080.0993 1088.8319 1121.4332 1133.7725 1170.3259 1182.4096 1193.9189 1210.4096 1214.8307 1231.4473 1265.2343 1271.3174 1295.5786 1311.2180 1316.7260 1325.3639 1343.3968 1348.9116 1385.6663 1390.8712 1395.0028 1397.0666 1402.7615 1463.1387 1479.3705 1485.9758 2922.8287 2942.5438 2960.3921 2969.6500 2985.4108 2994.4480 3003.4934 3031.8252 3092.6697 3399.4791 3419.6872 3553.6541 3561.7598 3581.3801 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5.4194 5.4907 5.5124 5.5694 5.6899 5.7295 5.7742 5.9877 6.1585 7.2459 7.3964 7.9266 7.9646 8.0602 8.0901 3.0280 2.7888 4.5709 4.9427 6.4091 12.9939 10.2549 7.3080 7.7584 14.4046 130.8123 44.4502 75.1800 36.6660 2.4684 46.2016 66.8798 183.1753 7.9082 25.1231 43.0528 32.6969 90.8635 53.6588 43.6309 109.5802 40.1653 17.1494 34.4504 48.5571 51.7900 122.0812 1.8015 18.7375 56.2121 86.7949 33.6255 6.7573 50.3810 21.9518 17.3015 40.8314 5.6382 26.8009 17.8437 1.5836 21.9117 22.8040 35.6041 17.2556 22.5152 20.0168 8.3144 11.0672 9.3405 9.9224 51.5747 16.2688 4.3538 7.9071 9.1513 10.0166 2.3086 19.7776 108.0944 24.8705 21.3336 9.2018 33.7426 73.3881 63.0968 15.1382 47.3693 3.7804 15.7227 18.2688 9.5513 5.6912 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.16 0.14 0.27 -0.06 0.00 -0.20 -0.05 0.04 -0.06 0.08 -0.20 -0.16 -0.01 -0.08 0.20 0.00 0.04 -0.01 -0.02 0.06 -0.01 -0.01 0.02 0.02 0.02 0.04 0.12 -0.05 0.04 -0.06 0.01 0.02 -0.02 -0.03 -0.03 -0.16 -0.04 -0.08 0.08 -0.08 0.16 -0.02 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