Gaussian 09 GINC-KIMIK2121 CBGUSER 000110609 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:7,8,5,10,4,11,6,9,3,2,1/E:(1,2)/CRV:6.2,10.1/rA:28ON1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s1;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5274.inp" -scrdir="/scratch/" chk=000110609.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 000110609 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 9 11 4 7 8 12 5 13 14 6 15 16 17 18 19 20 21 22 23 24 10 25 26 11 27 28 1.4211 1.4212 1.1603 1.5399 1.5296 1.5307 1.0973 1.5293 1.0975 1.0978 1.5231 1.0955 1.0969 1.0964 1.0964 1.0952 1.094 1.0957 1.0952 1.0954 1.0952 1.5223 1.097 1.0962 1.4705 1.0963 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 7 7 8 3 3 3 5 5 13 4 4 4 6 6 15 1 1 1 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 1 10 10 25 9 9 9 11 11 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 9 7 8 12 8 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 111.548 112.4506 109.8184 108.6457 109.6721 108.1856 107.9472 113.4671 109.0816 109.361 108.9417 109.1514 106.6096 111.5249 111.088 110.282 108.0348 109.653 106.0869 108.8601 109.5143 109.5716 110.0604 109.9951 108.8272 111.2995 111.5156 110.7238 108.3504 107.8982 106.8718 110.7942 111.3097 110.8452 108.0536 107.6625 108.0354 109.6184 109.5125 109.5211 110.1956 109.3301 108.6446 111.4599 109.4519 109.6637 108.6221 109.9033 107.654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 2 2 11 11 10 10 3 3 -1 -2 180.0755 estimate D2E/DX2|estimate D2E/DX2 179.9337 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 9 9 9 6 6 6 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 25 25 25 26 26 26 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 5 17 18 10 25 26 5 13 14 5 13 14 5 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 11 27 28 11 27 28 11 27 28 -179.9958 -59.623 59.6765 -179.999 -58.9919 60.0531 58.9849 -179.3722 -63.1309 -178.5973 -56.9544 59.2868 -60.7391 60.9039 177.1451 53.8815 -67.2442 173.8936 -68.6189 170.2555 51.3933 173.8723 52.7467 -66.1156 57.8392 -62.4231 177.3032 -178.1098 61.6278 -58.6459 -60.4521 179.2856 59.0119 -178.914 -58.3308 58.9999 59.365 179.9482 -62.7211 -56.6818 63.9015 -178.7678 179.3535 59.3183 -60.5806 56.9975 -63.0377 177.0634 -58.1985 -178.2337 61.8674 60.7035 -59.4763 -177.3643 -59.8898 179.9304 62.0423 -179.2319 60.5883 -57.2998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 5050 NPrTT= 25035 LenC2= 4574 LenP2D= 15365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00221 0.00281 0.00354 0.00389 0.00426 0.00661 0.01405 0.03367 0.03529 0.03646 0.04678 0.04773 0.04876 0.04911 0.05273 0.05369 0.05391 0.05457 0.05482 0.05540 0.05590 0.05817 0.05998 0.06172 0.07772 0.08318 0.08357 0.08576 0.10859 0.11056 0.12132 0.12366 0.13491 0.13615 0.15742 0.15975 0.15994 0.16004 0.16016 0.16051 0.16086 0.16262 0.16682 0.17016 0.21620 0.21791 0.22158 0.22919 0.23396 0.25348 0.28652 0.29345 0.29592 0.29960 0.30013 0.30809 0.33600 0.33854 0.33932 0.33976 0.34021 0.34048 0.34084 0.34097 0.34118 0.34153 0.34176 0.34200 0.34210 0.34221 0.34237 0.34351 0.35409 0.35934 0.41562 0.43375 1.19710 RFO step: Lambda=-4.41348377D-08. 1 2 3 0.00286529 0.00000418 0.00000000 0.00000284 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.78185 2.75582 2.25420 2.93455 2.92491 2.92364 2.10018 2.92256 2.09870 2.09981 2.89268 2.08918 2.09222 2.10543 2.10405 2.09336 2.08752 2.08982 2.09065 2.09313 2.08982 2.91307 2.10069 2.10286 2.78426 2.08921 2.09104 1.97236 1.95767 1.92628 1.87706 1.92903 1.88525 1.88593 1.99349 1.89187 1.89803 1.90227 1.91619 1.85698 1.95608 1.93329 1.91913 1.89164 1.89413 1.86690 1.87909 1.91838 1.91174 1.93445 1.93402 1.88631 1.92925 1.95522 1.93418 1.88452 1.87992 1.87804 1.94381 1.93280 1.94035 1.88144 1.88366 1.87921 1.86651 1.93801 1.93279 1.93120 1.90405 1.89132 1.97000 1.89506 1.91497 1.90248 1.89903 1.88021 3.14980 3.15144 3.13574 -1.03866 1.03135 -3.01083 -0.90233 1.19973 1.10903 -3.04987 -1.03783 -3.01487 -0.89058 1.12145 -0.96141 1.16288 -3.10827 1.03709 -1.06547 3.12001 -1.12066 3.05997 0.96226 3.10268 1.00013 -1.09759 1.00109 -1.09236 3.10246 -3.10633 1.08340 -1.00496 -1.04690 -3.14035 1.05447 3.03406 -1.13409 0.92570 0.91551 3.03055 -1.19285 -1.11214 1.00290 3.06268 -3.13858 1.04595 -1.04828 1.00574 -1.09292 3.09604 -1.01581 -3.11447 1.07449 1.20349 -0.90792 -2.95866 -0.90935 -3.02075 1.21169 -2.98851 1.18327 -0.86747 0.00009 0.00004 -0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00022 -0.00002 -0.00004 0.00001 -0.00002 -0.00005 -0.00003 -0.00011 -0.00006 0.00003 -0.00006 -0.00006 -0.00006 -0.00004 -0.00005 -0.00001 -0.00003 -0.00005 -0.00006 -0.00002 -0.00005 -0.00006 -0.00008 -0.00003 -0.00004 -0.00006 0.00002 -0.00022 -0.00009 -0.00003 0.00010 -0.00010 0.00000 0.00013 0.00011 0.00003 -0.00004 -0.00008 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00010 0.00010 -0.00004 -0.00016 -0.00009 0.00018 0.00013 -0.00002 -0.00010 0.00002 0.00001 0.00003 0.00000 0.00004 -0.00003 -0.00008 -0.00001 0.00003 0.00008 0.00001 0.00013 -0.00007 0.00000 0.00001 -0.00013 0.00006 0.00012 -0.00008 0.00000 -0.00002 -0.00011 0.00008 -0.00002 0.00013 0.00056 0.00066 0.00047 -0.00172 -0.00167 -0.00164 0.00035 0.00035 0.00034 0.00013 0.00013 0.00012 0.00033 0.00033 0.00033 -0.00104 -0.00102 -0.00109 -0.00086 -0.00084 -0.00092 -0.00096 -0.00095 -0.00102 -0.00090 -0.00088 -0.00083 -0.00111 -0.00108 -0.00103 -0.00109 -0.00106 -0.00101 0.00206 0.00204 0.00217 0.00200 0.00198 0.00211 0.00206 0.00205 0.00217 0.00068 0.00080 0.00062 0.00072 0.00083 0.00066 0.00065 0.00076 0.00059 0.00025 0.00025 0.00019 0.00025 0.00025 0.00019 0.00025 0.00025 0.00019 0.00013 0.00008 0.00001 -0.00003 0.00006 0.00005 0.00001 0.00005 0.00004 -0.00001 0.00000 0.00005 0.00004 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00004 0.00001 0.00003 0.00006 0.00004 0.00001 0.00003 0.00006 -0.00003 -0.00002 -0.00005 0.00008 -0.00005 0.00002 0.00002 -0.00003 -0.00016 0.00011 -0.00007 0.00008 0.00002 0.00003 0.00008 0.00004 -0.00008 0.00004 -0.00001 -0.00007 -0.00006 -0.00004 0.00000 -0.00004 0.00001 0.00013 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00005 -0.00001 -0.00013 0.00005 -0.00004 0.00005 0.00010 -0.00002 0.00001 -0.00004 0.00002 0.00001 0.00008 -0.00009 0.00008 0.00002 0.00093 0.00082 0.00096 0.00034 0.00035 0.00033 -0.00056 -0.00048 -0.00042 -0.00050 -0.00042 -0.00037 -0.00052 -0.00044 -0.00039 0.00049 0.00049 0.00053 0.00040 0.00040 0.00044 0.00041 0.00041 0.00045 0.00021 0.00020 0.00018 0.00022 0.00021 0.00019 0.00024 0.00023 0.00021 0.00133 0.00145 0.00134 0.00123 0.00136 0.00124 0.00114 0.00127 0.00115 0.00095 0.00106 0.00091 0.00083 0.00093 0.00079 0.00089 0.00100 0.00086 0.00043 0.00044 0.00056 0.00043 0.00043 0.00055 0.00036 0.00037 0.00048 0.00036 0.00007 -0.00003 -0.00002 0.00004 0.00000 -0.00002 -0.00006 -0.00002 0.00002 -0.00006 -0.00001 -0.00002 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00024 -0.00014 0.00005 0.00006 -0.00008 0.00002 0.00010 -0.00005 0.00015 -0.00011 0.00000 -0.00001 0.00003 0.00008 0.00000 -0.00005 0.00005 -0.00011 0.00003 -0.00010 -0.00020 -0.00010 0.00014 0.00014 0.00011 -0.00009 0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00005 0.00006 -0.00003 0.00004 0.00013 -0.00012 0.00002 0.00000 -0.00003 0.00000 0.00006 0.00015 0.00148 0.00148 0.00143 -0.00138 -0.00132 -0.00131 -0.00021 -0.00013 -0.00008 -0.00037 -0.00030 -0.00025 -0.00019 -0.00011 -0.00006 -0.00055 -0.00053 -0.00057 -0.00046 -0.00044 -0.00048 -0.00055 -0.00053 -0.00057 -0.00069 -0.00068 -0.00065 -0.00088 -0.00087 -0.00084 -0.00085 -0.00084 -0.00081 0.00339 0.00350 0.00351 0.00323 0.00334 0.00335 0.00320 0.00332 0.00332 0.00163 0.00185 0.00153 0.00154 0.00177 0.00145 0.00154 0.00176 0.00144 0.00068 0.00069 0.00075 0.00068 0.00068 0.00074 0.00061 0.00062 0.00067 2.78220 2.75589 2.25417 2.93454 2.92495 2.92364 2.10016 2.92250 2.09868 2.09982 2.89263 2.08917 2.09220 2.10537 2.10401 2.09335 2.08752 2.08981 2.09063 2.09312 2.08981 2.91307 2.10066 2.10284 2.78426 2.08921 2.09103 1.97212 1.95753 1.92634 1.87711 1.92895 1.88527 1.88603 1.99344 1.89201 1.89792 1.90227 1.91619 1.85701 1.95615 1.93329 1.91908 1.89169 1.89402 1.86693 1.87899 1.91818 1.91164 1.93459 1.93416 1.88642 1.92916 1.95524 1.93419 1.88454 1.87995 1.87804 1.94381 1.93275 1.94036 1.88145 1.88369 1.87921 1.86650 1.93799 1.93275 1.93125 1.90402 1.89136 1.97013 1.89494 1.91499 1.90248 1.89901 1.88021 3.14986 3.15160 3.13722 -1.03719 1.03278 -3.01221 -0.90365 1.19842 1.10882 -3.05001 -1.03792 -3.01524 -0.89088 1.12121 -0.96159 1.16277 -3.10833 1.03654 -1.06600 3.11944 -1.12112 3.05953 0.96178 3.10213 0.99959 -1.09815 1.00040 -1.09304 3.10181 -3.10721 1.08253 -1.00581 -1.04774 -3.14119 1.05366 3.03744 -1.13059 0.92921 0.91874 3.03389 -1.18950 -1.10894 1.00621 3.06601 -3.13695 1.04780 -1.04674 1.00728 -1.09115 3.09749 -1.01427 -3.11271 1.07593 1.20417 -0.90723 -2.95791 -0.90867 -3.02007 1.21243 -2.98790 1.18388 -0.86680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000012 0.009062 0.002865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.362928e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 9 11 4 7 8 12 5 13 14 6 15 16 17 18 19 20 21 22 23 24 10 25 26 11 27 28 1.4721 1.4583 1.1929 1.5529 1.5478 1.5471 1.1114 1.5466 1.1106 1.1112 1.5307 1.1055 1.1072 1.1141 1.1134 1.1078 1.1047 1.1059 1.1063 1.1076 1.1059 1.5415 1.1116 1.1128 1.4734 1.1056 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 4 7 7 8 3 3 3 5 5 13 4 4 4 6 6 15 1 1 1 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 1 10 10 25 9 9 9 11 11 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 9 7 8 12 8 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 113.0079 112.1661 110.368 107.5475 110.5254 108.0171 108.0556 114.2185 108.3961 108.7492 108.992 109.7898 106.3973 112.075 110.7692 109.9583 108.383 108.5256 106.9654 107.6638 109.9149 109.5344 110.8361 110.8115 108.0777 110.5376 112.0257 110.8202 107.975 107.7114 107.6036 111.372 110.7415 111.1736 107.7984 107.926 107.6707 106.9429 111.0399 110.7409 110.6495 109.094 108.3645 112.8728 108.5792 109.7194 109.0042 108.8066 107.7279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 2 11 10 3 -1 180.4705 -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 9 9 9 6 6 6 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 25 25 25 26 26 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 6 6 6 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 5 17 18 10 25 26 5 13 14 5 13 14 5 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 11 27 28 11 27 28 11 27 179.6646 -59.5111 59.092 -172.5081 -51.6997 68.7397 63.5427 -174.7448 -59.4636 -172.7392 -51.0267 64.2545 -55.0845 66.628 -178.0908 59.4208 -61.0467 178.7633 -64.2092 175.3233 55.1333 177.7705 57.303 -62.887 57.3584 -62.5877 177.7579 -177.9796 62.0743 -57.5801 -59.9828 -179.9289 60.4166 173.8388 -64.9784 53.0387 52.4547 173.6375 -68.3454 -63.7211 57.4617 175.4789 -179.8273 59.9284 -60.0619 57.6246 -62.6197 177.3901 -58.2019 -178.4462 61.5635 68.9547 -52.0199 -169.5189 -52.1018 -173.0764 69.4247 -171.229 67.7964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:7,8,5,10,4,11,6,9,3,2,1/E:(1,2)/CRV:6.2,10.1/rA:28ON1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s1;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655103 0.000000 4.961495 7.878105 0.000000 3.758747 6.935268 1.539937 0.000000 2.395554 5.529031 2.566280 1.529295 0.000000 1.421056 4.879667 3.911858 2.523479 1.523131 0.000000 5.275545 8.226027 1.529595 2.551494 3.064694 4.460639 0.000000 6.245953 9.243937 1.530725 2.512551 3.898520 5.034743 2.501835 0.000000 1.421227 3.489175 6.213168 4.872276 3.683312 2.350072 6.587085 7.384380 0.000000 2.406233 2.630804 7.362361 6.150144 4.797004 3.690107 7.578452 8.648075 1.522261 0.000000 2.882803 1.160333 7.541812 6.469080 5.051905 4.195409 7.838158 8.889667 2.473345 1.470471 0.000000 5.108865 7.596777 1.097318 2.157782 2.805690 4.213995 2.142766 2.140651 6.411841 7.457841 7.420888 0.000000 4.053384 6.991695 2.163565 1.097526 2.152433 2.749788 3.488738 2.714024 5.008625 6.356957 6.589956 2.483659 0.000000 4.036643 7.495417 2.167348 1.097780 2.155317 2.731833 2.817419 2.737360 4.984682 6.335265 6.883789 3.064047 1.760253 0.000000 2.599557 5.729291 2.821163 2.178208 1.095544 2.133861 2.725379 4.235721 3.933577 4.854447 5.198856 3.162799 3.072768 2.530321 0.000000 2.634501 5.071294 2.814478 2.169106 1.096936 2.155700 3.414435 4.211445 3.967847 4.891803 4.818174 2.608366 2.508205 3.069055 1.751993 0.000000 2.064558 5.656028 4.199071 2.764501 2.160475 1.096400 4.607632 5.154353 2.601264 4.003580 4.820487 4.742658 3.097415 2.516227 2.486631 3.065788 0.000000 2.065262 4.938311 4.216213 2.773595 2.159640 1.096390 5.071664 5.160894 2.602549 4.004782 4.357719 4.406562 2.545616 3.081284 3.048859 2.502814 1.783263 0.000000 5.379071 8.602694 2.180848 2.771715 3.345291 4.513853 1.095186 2.830763 6.581184 7.620997 8.078698 3.065242 3.778105 2.594960 2.885500 3.978179 4.396514 5.209717 0.000000 4.769676 7.484503 2.182624 2.878482 2.810925 4.228201 1.093973 3.462434 6.137721 6.958287 7.138009 2.450695 3.859800 3.287306 2.215343 3.006971 4.502494 4.960493 1.774993 0.000000 6.316786 9.106570 2.173986 3.500439 4.095032 5.529804 1.095656 2.683654 7.652422 8.601712 8.790263 2.525558 4.316238 3.781723 3.761352 4.298923 5.699901 6.095434 1.771284 1.758691 0.000000 6.413173 9.269917 2.175527 2.744010 4.175627 5.139971 3.463693 1.095205 7.458412 8.778522 8.960811 2.486146 2.485818 3.064912 4.751224 4.389638 5.328364 5.030316 3.830155 4.316995 3.702285 0.000000 6.461954 9.712249 2.182149 2.788974 4.224778 5.191493 2.773235 1.095416 7.507989 8.826324 9.239151 3.066068 3.094741 2.560614 4.459707 4.773787 5.076421 5.385482 2.661103 3.814453 3.022161 1.772852 0.000000 7.116496 9.972632 2.176150 3.474854 4.727091 5.985502 2.742069 1.095180 8.323073 9.521869 9.687866 2.477546 3.715677 3.757083 4.945801 4.907775 6.153176 6.150003 3.198890 3.707533 2.465001 1.768258 1.772627 0.000000 2.065161 3.568378 6.419878 5.015172 3.997175 2.596572 7.025356 7.481435 1.097026 2.161891 2.732711 6.552124 4.908409 5.190894 4.503524 4.177022 2.956548 2.363761 7.084947 6.673386 8.081552 7.393772 7.652376 8.453534 0.000000 2.064671 4.499361 6.414451 5.018085 4.002104 2.604752 6.702028 7.484928 1.096243 2.150298 3.412542 6.786690 5.225112 4.887143 4.145895 4.538279 2.371738 2.970731 6.515766 6.341820 7.790971 7.608581 7.447645 8.462737 1.781616 0.000000 2.654419 3.156283 7.414937 6.310029 4.903844 3.982418 7.406590 8.757458 2.151863 1.096254 2.096084 7.563425 6.693811 6.436252 4.712524 5.068597 4.183214 4.547993 7.387318 6.706379 8.403170 9.020368 8.890660 9.581856 3.064644 2.480272 0.000000 3.349809 3.174979 8.297633 7.007452 5.737332 4.493719 8.554033 9.519402 2.153734 1.095144 2.111416 8.434368 7.144348 7.107710 5.836960 5.887955 4.663985 4.683421 8.533573 7.979217 9.597376 9.601759 9.641316 10.435239 2.505717 2.461677 1.768981 0.000000 2.7910918 0.3079263 0.2983282 -9.93972 -9.89545 -9.88752 -9.88558 -9.87416 -9.87359 -0.96694 -0.84368 -0.74873 -0.73510 -0.68971 -0.62158 -0.61308 -0.58150 -0.53888 -0.50124 -0.48175 -0.46367 -0.43911 -0.42065 -0.40728 -0.40453 -0.38807 -0.37675 -0.36312 -0.34642 -0.33671 -0.32990 -0.31249 -0.29641 -0.29466 -0.29336 -0.29051 -0.27915 -0.27753 -0.27524 -0.26826 -0.21415 0.00065 0.00678 0.06472 0.07302 0.08604 0.09239 0.10122 0.11673 0.12076 0.12756 0.13083 0.14405 0.15014 0.15585 0.15733 0.16584 0.17417 0.17749 0.18227 0.18465 0.19406 0.20278 0.20606 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76771 -14.00304 -9.96125 -9.94707 -9.94011 -9.93972 -9.89545 -9.88752 -9.88558 -9.87416 -9.87359 -0.96694 -0.84368 -0.74873 -0.73510 -0.68971 -0.62158 -0.61308 -0.58150 -0.53888 -0.50124 -0.48175 -0.46367 -0.43911 -0.42065 -0.40728 -0.40453 -0.38807 -0.37675 -0.36312 -0.34642 -0.33671 -0.32990 -0.31249 -0.29641 -0.29466 -0.29336 -0.29051 -0.27915 -0.27753 -0.27524 -0.26826 -0.21415 0.00065 0.00678 0.06472 0.07302 0.08604 0.09239 0.10122 0.11673 0.12076 0.12756 0.13083 0.14405 0.15014 0.15585 0.15733 0.16584 0.17417 0.17749 0.18227 0.18465 0.19406 0.20278 0.20606 0.21286 0.21419 0.22607 0.23396 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2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 1.13228 0.85944 0.93922 0.90091 0.96787 1.17778 1.30755 0.13749 0.38104 0.43953 1.16036 0.82966 0.94876 0.72289 0.84061 1.02826 0.87460 0.21425 0.16960 0.20524 1.17431 0.81418 0.72663 0.52584 0.86084 0.89381 0.86811 0.01734 0.11671 0.02588 1.17428 0.81421 0.72511 0.61109 0.86653 0.89134 0.91319 0.05887 0.14933 0.18122 1.17422 0.81418 0.72540 0.61027 0.86500 0.89437 0.92991 0.05608 0.14691 0.20239 1.17435 0.81413 0.74687 0.59175 0.77436 0.91279 0.92969 0.01027 0.14797 0.17841 1.17423 0.81432 0.72673 0.68490 0.92475 0.92117 0.87651 0.23522 0.23722 0.13568 1.17424 0.81427 0.72689 0.68323 0.88837 0.91406 0.91604 0.16689 0.21657 0.22290 1.17434 0.81420 0.74767 0.58419 0.79200 0.86746 0.95940 0.00126 0.10843 0.16924 1.17419 0.81421 0.72972 0.63580 0.91965 0.85971 0.93796 0.10745 0.10099 0.17126 1.17462 0.81383 0.78381 0.31388 0.79716 0.91678 0.81717 0.20149 0.12941 0.19047 0.52193 0.27023 0.51915 0.28519 0.51800 0.29486 0.51807 0.25451 0.51581 0.26391 0.52303 0.29017 0.52258 0.28724 0.51463 0.27811 0.51748 0.25395 0.51517 0.27018 0.51622 0.26909 0.51480 0.27659 0.51580 0.26734 0.51984 0.28173 0.52158 0.27766 0.50639 0.23300 0.50777 0.25060 -1.5951 4.5478 0.7814 4.8824 -73.9699 -71.2403 -68.4149 17.0779 5.8585 -1.3715 -2.7615 -0.0320 2.7935 17.0779 5.8585 -1.3715 21.3240 6.1233 -2.7673 -3.5082 59.1448 28.1047 17.4798 -0.0260 5.0073 -8.8994 -4589.2657 -422.2287 -269.3164 271.4862 96.4724 21.4490 6.3514 13.6155 7.1546 -872.7874 -788.3074 -116.2418 -25.0257 14.5000 -5.1681 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 0 138.1024 AuxInfo=1/0/N:7,8,5,10,4,11,6,9,3,2,1/E:(1,2)/CRV:6.2,10.1/rA:28ON1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s1;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.818435 0.000000 5.024753 7.932278 0.000000 3.819526 7.017848 1.552899 0.000000 2.424400 5.658515 2.602637 1.546554 0.000000 1.472089 4.983105 3.952713 2.552334 1.530742 0.000000 5.424756 8.467843 1.547795 2.573104 3.150013 4.583691 0.000000 6.325328 9.230167 1.547122 2.545087 3.947340 5.085287 2.543320 0.000000 1.458318 3.561367 6.330375 4.991581 3.758686 2.443748 6.798122 7.522319 0.000000 2.411070 2.666186 7.410919 6.219549 4.821047 3.759986 7.745101 8.720245 1.541532 0.000000 2.979313 1.192870 7.583171 6.535135 5.126719 4.273394 8.037725 8.902839 2.512516 1.473368 0.000000 5.072219 7.505335 1.111366 2.165017 2.786357 4.175512 2.166772 2.166691 6.415989 7.358579 7.315418 0.000000 4.091360 6.989519 2.175645 1.110587 2.177880 2.732406 3.515762 2.693356 5.087356 6.384483 6.590266 2.521532 0.000000 4.162185 7.675376 2.180701 1.111169 2.188649 2.834136 2.801668 2.807181 5.193574 6.518740 7.053590 3.082095 1.778998 0.000000 2.627325 5.972707 2.910261 2.196963 1.105544 2.152392 2.872423 4.348501 4.003325 4.900383 5.351299 3.205745 3.101456 2.521378 0.000000 2.634939 5.137504 2.806703 2.187817 1.107156 2.155439 3.450672 4.202767 4.006262 4.835751 4.820368 2.532713 2.569925 3.104608 1.778296 0.000000 2.127369 5.802841 4.298567 2.816751 2.190377 1.114147 4.795088 5.278648 2.708573 4.143871 4.950596 4.769373 3.069765 2.643696 2.521685 3.092694 0.000000 2.121991 4.910426 4.234361 2.817131 2.189511 1.113416 5.170507 5.167559 2.699095 4.050620 4.346519 4.343530 2.535054 3.220987 3.088845 2.516839 1.803024 0.000000 5.679455 9.025247 2.196778 2.826398 3.522646 4.761239 1.107761 2.830613 6.957692 7.992717 8.469806 3.095687 3.806481 2.599264 3.131802 4.102934 4.711945 5.419909 0.000000 4.860223 7.774312 2.213232 2.860624 2.849650 4.293509 1.104670 3.518276 6.275726 7.058979 7.337338 2.512598 3.883478 3.195198 2.291105 3.044988 4.600500 5.024024 1.789612 0.000000 6.429660 9.265716 2.198963 3.534635 4.157735 5.633127 1.105884 2.760856 7.831375 8.715607 8.919346 2.531628 4.353108 3.807747 3.891999 4.285834 5.892490 6.166760 1.787594 1.783870 0.000000 6.443192 9.132541 2.205684 2.786892 4.204448 5.144311 3.516025 1.106325 7.535958 8.777221 8.872946 2.520832 2.469353 3.165406 4.839916 4.367384 5.399047 4.985467 3.849487 4.383610 3.782096 0.000000 6.604575 9.797914 2.198689 2.820215 4.299412 5.292048 2.815760 1.107638 7.723631 9.005674 9.353875 3.097495 3.051531 2.627490 4.590372 4.796475 5.250674 5.445445 2.651667 3.850425 3.122589 1.788841 0.000000 7.198325 9.948774 2.202848 3.516880 4.785864 6.044284 2.785353 1.105887 8.460608 9.582608 9.691331 2.520476 3.719228 3.823951 5.079050 4.900055 6.294114 6.157525 3.181507 3.790641 2.543097 1.788877 1.787034 0.000000 2.127547 3.574600 6.515128 5.119856 4.077997 2.662388 7.210934 7.571712 1.111639 2.195605 2.733365 6.553415 4.970936 5.376661 4.579285 4.251728 2.989019 2.438008 7.409172 6.810793 8.235261 7.422685 7.805103 8.544405 0.000000 2.124709 4.571576 6.659018 5.253073 4.155920 2.791144 7.018666 7.784631 1.112788 2.176441 3.451361 6.915917 5.420995 5.218746 4.259334 4.647677 2.591324 3.186858 7.003163 6.538693 8.093729 7.857756 7.830169 8.763345 1.803749 0.000000 2.573258 3.205651 7.393039 6.314070 4.840199 4.007030 7.505348 8.786514 2.164393 1.105563 2.110437 7.370629 6.662111 6.572453 4.671094 4.886762 4.334266 4.553403 7.725254 6.714022 8.445784 8.978651 9.048840 9.593577 3.093449 2.543372 0.000000 3.371028 3.194842 8.392213 7.126583 5.793792 4.600583 8.741217 9.651660 2.179868 1.106531 2.108644 8.387488 7.237658 7.337986 5.880036 5.880153 4.819166 4.805025 8.920586 8.079582 9.737371 9.673709 9.878682 10.553117 2.593708 2.442819 1.786529 0.000000 2.5747630 0.2992478 0.2908136 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 5050 NPrTT= 25035 LenC2= 4553 LenP2D= 15245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.87D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.166230997891 -482.220931466928 -0.054700469037 -482.362109040487 -0.141177573559 -481.734096063112 0.628012977375 -482.355162575642 -0.621066512530 -482.434918506777 -0.079755931135 -482.435011523785 -0.000093017008 -482.435088302847 -0.000076779062 -482.435101085556 -0.000012782710 -482.435147024737 -0.000045939181 -482.435147073310 -0.000000048573 -482.435147066556 0.000000006755 -482.435147140799 -0.000000074244 -482.435147143884 -0.000000003085 -482.435147143906 -0.000000000022 -482.435147143918 -0.000000000012 -482.435147144 16 4.805506977300e+02 -2.296418460346e+03 7.465266684379e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109090. IVT= 82830 IEndB= 82830 NGot= 2818572288 MDV= 2763987439 LenX= 2763987439 LenY= 2763966262 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.27570281e-01 1.78925984e+00 3.07425729e-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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009422311 -0.022909451 0.015386629 0.015416382 -0.063241551 -0.030934110 -0.002945960 0.006599345 0.000223963 0.001409302 -0.005696263 0.002492464 0.003104633 0.001506915 0.000842183 -0.017642785 -0.005251459 -0.003579209 0.001676635 -0.004502817 0.001960965 -0.001375468 -0.002105807 -0.003878411 0.007385052 0.006110040 -0.002600255 -0.000532056 -0.007633335 -0.000029961 -0.011959769 0.061069395 0.030330615 0.002756571 -0.006989259 -0.003920202 -0.000497867 0.001355729 -0.007915750 -0.003293362 0.007147976 0.003485577 -0.000632774 0.000090538 0.006549987 0.002500761 -0.005018407 -0.003892736 -0.004163043 0.011662191 0.003054802 -0.000582802 0.003923536 -0.011774895 -0.000557836 0.006665185 0.003670870 0.005449965 -0.002704219 0.004161296 -0.005893837 -0.003092686 0.001195431 -0.000432058 0.002088599 -0.007366712 -0.001449533 0.006281271 0.003394001 -0.006023914 -0.003584602 0.001034486 0.003030707 0.004068839 -0.009968921 0.001048334 0.011666548 0.003695341 -0.000680587 -0.001019227 0.005884509 0.005463001 0.003512974 -0.001501956 0.063241551 0.012341432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -482.443283904453 -482.443446518421 -0.000162613968 -482.443446856534 -0.000000338113 -482.443458278728 -0.000011422194 -482.443458148074 0.000000130654 -482.443458336529 -0.000000188455 -482.443458384872 -0.000000048343 -482.443458391871 -0.000000006999 -482.443458392363 -0.000000000492 -482.443458392386 -0.000000000023 -482.443458392 10 4.798396285870e+02 -2.277433990873e+03 7.375215814590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109090. IVT= 82830 IEndB= 82830 NGot= 2818572288 MDV= 2763987439 LenX= 2763987439 LenY= 2763966262 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O 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 -18.769877 -14.009267 -9.966404 -9.950296 -9.946123 -9.945909 -9.901072 -9.892975 -9.891997 -9.879851 -9.878876 -0.941846 -0.832041 -0.741827 -0.728780 -0.685575 -0.616854 -0.610334 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1.237892 1.264212 1.290513 1.317036 1.333456 1.446071 1.746899 22.426966 22.479813 22.530955 22.554945 22.614368 22.630224 22.638618 22.666975 22.678735 31.487291 41.528544 29.117831 22.047961 15.959566 15.956634 15.959208 15.950215 15.960217 15.958294 15.956931 15.957097 15.957255 2.464518 2.215920 1.429928 1.439913 1.480472 1.559070 1.337363 1.572343 1.377844 1.230425 1.232744 1.308707 1.017672 1.193465 1.043490 1.255239 1.047224 1.148973 1.186921 1.189128 1.039480 1.204452 1.148608 1.627214 1.461954 1.540383 1.450149 1.459414 1.266862 1.446530 1.605914 2.156285 1.734884 1.722615 1.856720 1.402999 1.083736 1.226266 1.266833 1.149232 1.135906 1.059008 1.137959 1.397696 1.132950 1.202098 1.077206 1.170167 1.034494 1.225259 1.252077 1.204301 1.232748 1.250982 1.420630 1.135201 1.485069 1.367622 1.347826 1.393335 1.445389 1.459801 1.255151 1.416277 1.542122 1.431271 1.587633 2.251049 1.492792 1.342420 1.369006 1.713778 1.484112 1.711909 1.589906 1.572147 1.321357 2.110090 2.411791 1.780779 2.355191 1.638123 2.040589 2.204824 2.201252 2.035693 1.485307 1.922050 2.056439 1.853025 2.269351 2.907828 3.097746 3.277976 3.109054 3.015408 3.192776 2.760712 3.042049 3.175851 3.041474 2.901268 2.768234 2.682523 2.800062 2.728888 2.758841 2.633898 2.704822 2.622679 2.612537 2.695007 2.608080 2.679817 2.663586 2.785796 2.706136 3.015986 3.229112 3.209340 2.888575 5.106164 57.413246 57.414026 57.398122 57.408362 57.388014 57.396794 57.397117 57.383314 57.370889 80.061632 105.846728 4.798396285870D+02 PT1008S Wed Aug 9 21:05:15 2017 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.243112 0.005766 -0.023647 -0.385186 -0.418737 -0.280594 -0.730719 -0.723456 -0.218181 -0.450941 -0.138601 0.207838 0.195667 0.187136 0.227427 0.220280 0.186798 0.190186 0.207256 0.228573 0.214649 0.214692 0.208606 0.216867 0.198438 0.200761 0.260609 0.241626 0.00000 -9.94591 -9.90107 -9.89298 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1.29051 1.31704 1.33346 1.44607 1.74690 22.42697 22.47981 22.53095 22.55495 22.61437 22.63022 22.63862 22.66697 22.67874 31.48729 41.52854 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76988 -14.00927 -9.96640 -9.95030 -9.94612 -9.94591 -9.90107 -9.89298 -9.89200 -9.87985 -9.87888 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 1.13240 0.85936 0.94487 0.91804 0.94654 1.17877 1.28408 0.16094 0.40123 0.44287 1.16044 0.82963 0.95363 0.74677 0.83258 0.98398 0.89299 0.22664 0.18441 0.21092 1.17436 0.81419 0.72547 0.54299 0.85582 0.88606 0.85713 0.01866 0.12271 0.02387 1.17432 0.81423 0.72380 0.62553 0.85846 0.88416 0.90581 0.06377 0.15162 0.16491 1.17427 0.81420 0.72505 0.61840 0.85689 0.89270 0.92068 0.05837 0.14772 0.19901 1.17444 0.81415 0.74518 0.61486 0.75550 0.90798 0.91122 0.01832 0.15064 0.17711 1.17427 0.81434 0.72533 0.69316 0.91679 0.91441 0.86945 0.23605 0.23012 0.14040 1.17428 0.81430 0.72521 0.69568 0.88261 0.91019 0.90497 0.17033 0.22094 0.21354 1.17442 0.81423 0.74629 0.60730 0.76324 0.86736 0.94981 0.00740 0.11427 0.17078 1.17423 0.81422 0.72919 0.64152 0.91683 0.86035 0.92236 0.11418 0.09814 0.16552 1.17468 0.81387 0.78927 0.32262 0.78328 0.88960 0.82367 0.20903 0.13415 0.17997 0.51612 0.28708 0.51376 0.30110 0.51260 0.30176 0.51338 0.26511 0.51114 0.27476 0.51496 0.29892 0.51479 0.29277 0.50986 0.28827 0.51306 0.26081 0.51110 0.27618 0.51154 0.27592 0.50999 0.28521 0.51120 0.27428 0.51266 0.28988 0.51399 0.28476 0.50137 0.23425 0.50327 0.26034 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.269110 -0.021987 -0.021265 -0.366608 -0.407283 -0.269391 -0.714324 -0.712047 -0.215114 -0.436522 -0.120155 0.196795 0.185138 0.185642 0.221505 0.214102 0.186121 0.192442 0.201878 0.226130 0.212720 0.212531 0.204808 0.214524 0.197463 0.201246 0.264372 0.236387 0.00000 -6.23374335e-01 1.72015126e+00 4.42687183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5845 4.3722 1.1252 4.7846 -73.2199 -71.0465 -69.8962 16.1842 7.7582 -2.7425 -1.8323 0.3410 1.4913 16.1842 7.7582 -2.7425 21.5514 4.8818 3.2804 -2.8595 57.5126 39.1075 12.4587 1.0984 8.2916 -13.5299 -4683.4667 -428.3375 -306.5067 252.1752 182.5982 12.9105 -12.6335 59.6528 -12.8973 -887.2931 -836.8981 -127.8507 -49.6412 35.9312 0.1551 0 -482.4434584 9.76E-9 2.303E-5 -1.3623002,0.253536,1.1087642,12.0325349,5.7680689,-2.039009 C01 [X(C9H17N1O1)] -0.6233743 1.7201513 0.4426872 @ 0.000057274 -0.000086906 0.000022382 -0.000012718 0.000058389 0.000028824 0.000013926 -0.000001456 -0.000008082 -0.000004103 -0.000005522 -0.000004700 0.000001714 0.000019014 0.000004747 -0.000101428 0.000074374 -0.000040918 0.000000908 0.000013293 0.000007456 -0.000006373 0.000003733 0.000011170 0.000024027 0.000049300 0.000011264 0.000010089 0.000010110 -0.000034361 0.000015015 -0.000059034 -0.000011210 -0.000001314 0.000001642 0.000004690 0.000003146 -0.000007826 0.000000468 0.000001994 -0.000000110 -0.000006710 -0.000007361 -0.000009010 0.000004255 0.000002919 0.000001090 -0.000002328 0.000019298 -0.000016764 0.000006506 0.000002604 -0.000012289 0.000010815 0.000001149 -0.000001430 -0.000006737 -0.000000103 -0.000000957 0.000000456 0.000000401 -0.000003552 0.000000474 -0.000001073 -0.000001942 0.000000404 -0.000000570 -0.000002977 -0.000001722 -0.000001051 -0.000000493 -0.000002395 -0.000001635 -0.000010637 0.000001286 -0.000004258 -0.000001524 -0.000010101 -0.000006697 -0.000003580 0.000004083 -0.000005780 -0.000004937 0.000009983 138.1024 AuxInfo=1/0/N:7,8,5,10,4,11,6,9,3,2,1/E:(1,2)/CRV:6.2,10.1/rA:28ON1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s1;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000110609 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:7,8,5,10,4,11,6,9,3,2,1/E:(1,2)/CRV:6.2,10.1/rA:28ON1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s1;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1298.inp" -scrdir="/scratch/" chk=000110609-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 000110609 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 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| 0.000166 0.000052 0.104834 0.032134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.206754e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.6292988931 144 332 144 43 43 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 0 138.1024 AuxInfo=1/0/N:7,8,5,10,4,11,6,9,3,2,1/E:(1,2)/CRV:6.2,10.1/rA:28ON1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s1;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.818436 0.000000 5.024753 7.932278 0.000000 3.819527 7.017848 1.552899 0.000000 2.424400 5.658515 2.602637 1.546554 0.000000 1.472090 4.983106 3.952712 2.552334 1.530742 0.000000 5.424757 8.467843 1.547795 2.573104 3.150012 4.583691 0.000000 6.325328 9.230168 1.547121 2.545087 3.947340 5.085287 2.543320 0.000000 1.458318 3.561368 6.330375 4.991581 3.758686 2.443748 6.798122 7.522319 0.000000 2.411069 2.666186 7.410919 6.219549 4.821047 3.759987 7.745101 8.720245 1.541532 0.000000 2.979313 1.192870 7.583171 6.535135 5.126719 4.273395 8.037725 8.902840 2.512517 1.473368 0.000000 5.072220 7.505336 1.111366 2.165017 2.786357 4.175512 2.166772 2.166691 6.415990 7.358579 7.315419 0.000000 4.091360 6.989519 2.175644 1.110586 2.177880 2.732406 3.515761 2.693356 5.087356 6.384483 6.590266 2.521532 0.000000 4.162186 7.675377 2.180700 1.111169 2.188648 2.834136 2.801667 2.807181 5.193574 6.518740 7.053591 3.082095 1.778998 0.000000 2.627325 5.972708 2.910261 2.196964 1.105544 2.152392 2.872424 4.348502 4.003325 4.900383 5.351299 3.205745 3.101456 2.521378 0.000000 2.634939 5.137504 2.806703 2.187818 1.107156 2.155439 3.450672 4.202767 4.006262 4.835751 4.820368 2.532713 2.569925 3.104608 1.778297 0.000000 2.127370 5.802841 4.298567 2.816751 2.190377 1.114146 4.795087 5.278648 2.708572 4.143871 4.950596 4.769373 3.069765 2.643696 2.521685 3.092694 0.000000 2.121992 4.910426 4.234361 2.817131 2.189511 1.113416 5.170507 5.167559 2.699095 4.050620 4.346519 4.343530 2.535054 3.220987 3.088845 2.516839 1.803024 0.000000 5.679455 9.025248 2.196779 2.826399 3.522647 4.761239 1.107762 2.830614 6.957692 7.992717 8.469806 3.095688 3.806481 2.599264 3.131802 4.102934 4.711945 5.419910 0.000000 4.860223 7.774312 2.213232 2.860624 2.849650 4.293508 1.104670 3.518276 6.275726 7.058978 7.337338 2.512597 3.883477 3.195197 2.291105 3.044988 4.600500 5.024024 1.789612 0.000000 6.429660 9.265717 2.198963 3.534635 4.157735 5.633127 1.105883 2.760856 7.831375 8.715607 8.919346 2.531628 4.353107 3.807746 3.891999 4.285834 5.892490 6.166760 1.787594 1.783870 0.000000 6.443192 9.132541 2.205684 2.786892 4.204448 5.144311 3.516025 1.106325 7.535958 8.777220 8.872946 2.520832 2.469353 3.165407 4.839917 4.367384 5.399047 4.985467 3.849488 4.383609 3.782096 0.000000 6.604576 9.797914 2.198689 2.820215 4.299412 5.292048 2.815760 1.107638 7.723631 9.005674 9.353875 3.097495 3.051531 2.627490 4.590372 4.796475 5.250673 5.445445 2.651667 3.850424 3.122590 1.788842 0.000000 7.198325 9.948774 2.202847 3.516879 4.785863 6.044284 2.785352 1.105886 8.460607 9.582608 9.691330 2.520476 3.719227 3.823950 5.079050 4.900055 6.294113 6.157525 3.181507 3.790640 2.543096 1.788877 1.787033 0.000000 2.127547 3.574600 6.515128 5.119856 4.077997 2.662388 7.210934 7.571712 1.111639 2.195605 2.733365 6.553415 4.970936 5.376661 4.579285 4.251728 2.989019 2.438008 7.409173 6.810793 8.235261 7.422685 7.805103 8.544405 0.000000 2.124709 4.571576 6.659018 5.253073 4.155920 2.791144 7.018666 7.784631 1.112787 2.176441 3.451361 6.915918 5.420995 5.218746 4.259334 4.647677 2.591324 3.186858 7.003163 6.538692 8.093729 7.857756 7.830169 8.763345 1.803750 0.000000 2.573258 3.205652 7.393039 6.314071 4.840200 4.007031 7.505349 8.786515 2.164393 1.105564 2.110438 7.370630 6.662112 6.572453 4.671094 4.886762 4.334267 4.553404 7.725255 6.714022 8.445785 8.978651 9.048841 9.593577 3.093450 2.543373 0.000000 3.371027 3.194842 8.392213 7.126583 5.793792 4.600583 8.741217 9.651660 2.179867 1.106531 2.108644 8.387488 7.237657 7.337985 5.880035 5.880153 4.819165 4.805025 8.920586 8.079582 9.737370 9.673709 9.878682 10.553116 2.593708 2.442819 1.786529 0.000000 C9H17NO 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 0 138.1024 AuxInfo=1/0/N:7,8,5,10,4,11,6,9,3,2,1/E:(1,2)/CRV:6.2,10.1/rA:28ON1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s1;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5747624 0.2992478 0.2908136 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= 5050 NPrTT= 25035 LenC2= 4553 LenP2D= 15245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.87D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.192398845036 -482.233752314142 -0.041353469106 -482.352777847768 -0.119025533626 -481.851477984234 0.501299863534 -482.390568523211 -0.539090538978 -482.443198766785 -0.052630243574 -482.443342270477 -0.000143503692 -482.443406159352 -0.000063888875 -482.443417896833 -0.000011737480 -482.443473362492 -0.000055465659 -482.443473418447 -0.000000055955 -482.443473373775 0.000000044672 -482.443473452505 -0.000000078730 -482.443473455229 -0.000000002724 -482.443473455237 -0.000000000007 -482.443473455247 -0.000000000011 -482.443473455 16 4.798395747967e+02 -2.277433811475e+03 7.375214643304e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109334. IVT= 83074 IEndB= 83074 NGot= 2818572288 MDV= 2763987195 LenX= 2763987195 LenY= 2763966018 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= 10440 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= 2818571860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034453. 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= 10440 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= 4.99D-15 1.15D-09 XBig12= 1.11D+02 4.28D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.99D-15 1.15D-09 XBig12= 4.86D+01 2.09D+00. 84 vectors produced by pass 2 Test12= 4.99D-15 1.15D-09 XBig12= 1.45D-01 3.99D-02. 84 vectors produced by pass 3 Test12= 4.99D-15 1.15D-09 XBig12= 2.62D-05 4.47D-04. 34 vectors produced by pass 4 Test12= 4.99D-15 1.15D-09 XBig12= 1.26D-09 7.41D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.15D-09 XBig12= 5.66D-14 2.23D-08. 1 vectors produced by pass 6 Test12= 4.99D-15 1.15D-09 XBig12= 4.60D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 374 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.915 -1.258 100.212 -0.318 -3.862 89.548 154.960 -7.175 182.938 2.828 -17.126 146.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT643.600S Wed Aug 9 21:06:48 2017 -18.76988 -14.00928 -9.96640 -9.95030 -9.94613 -9.94592 -9.90107 -9.89298 -9.89200 -9.87985 -9.87888 -0.94185 -0.83205 -0.74183 -0.72878 -0.68558 -0.61685 -0.61033 -0.58007 -0.53546 -0.49827 -0.47650 -0.45724 -0.43283 -0.41318 -0.40081 -0.39803 -0.38573 -0.37523 -0.36071 -0.34397 -0.33415 -0.32945 -0.31234 -0.29765 -0.29494 -0.29046 -0.28605 -0.27775 -0.27712 -0.27476 -0.27050 -0.21405 -0.01099 -0.00379 0.05028 0.06820 0.08258 0.08574 0.09513 0.11259 0.11633 0.11939 0.12536 0.13925 0.14505 0.14936 0.15259 0.16221 0.16878 0.17242 0.17687 0.17893 0.18765 0.19571 0.19768 0.20378 0.20736 0.21312 0.22776 0.23094 0.25413 0.26089 0.27576 0.28246 0.29103 0.29973 0.31498 0.32649 0.32805 0.33407 0.33895 0.34770 0.34907 0.36379 0.37177 0.38701 0.39816 0.40891 0.44030 0.44982 0.46925 0.47235 0.49088 0.50084 0.51201 0.52370 0.54706 0.61623 0.62124 0.64058 0.69509 0.76785 0.83938 0.85482 0.85899 0.88714 0.90708 0.90828 0.93240 0.95505 0.97697 0.99114 1.00775 1.03787 1.04599 1.05525 1.06923 1.09180 1.09491 1.11753 1.13552 1.14782 1.16455 1.18716 1.21141 1.23788 1.26421 1.29050 1.31703 1.33345 1.44608 1.74690 22.42696 22.47981 22.53095 22.55494 22.61437 22.63022 22.63862 22.66697 22.67873 31.48728 41.52854 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.269112 -0.021923 -0.021213 -0.366660 -0.407276 -0.269423 -0.714288 -0.712033 -0.215036 -0.436516 -0.120257 0.196775 0.185145 0.185648 0.221509 0.214110 0.186125 0.192452 0.201865 0.226122 0.212713 0.212521 0.204794 0.214525 0.197426 0.201232 0.264382 0.236393 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.269112 -0.021923 0.175563 0.004133 0.028342 0.109154 -0.073588 -0.080193 0.183623 0.064259 -0.120257 0.00000 5.83888118e-01 -1.78244337e+00 1.58792689e-01 1.24914758e+02 -1.25844197e+00 1.00211608e+02 -3.18162045e-01 -3.86155923e+00 8.95481342e+01 -13.0954 0.0004 0.0005 0.0007 1.0466 4.4809 19.0320 27.7359 60.9643 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 14.7111 27.6912 60.9535 80.4830 82.5187 117.8295 140.8001 185.4004 201.3742 216.1339 228.5624 246.5724 326.6143 365.9832 375.8289 403.4475 446.8813 483.6476 577.9634 752.4444 801.1226 827.6081 830.0718 853.6842 914.1159 937.6344 954.4025 974.8565 1004.8908 1020.7413 1042.8311 1061.4210 1076.5338 1084.6659 1143.9445 1149.6177 1177.7786 1190.8921 1199.4114 1239.8645 1256.0933 1266.1453 1282.7230 1311.1472 1326.7317 1332.6901 1341.4456 1354.4327 1376.6728 1393.5410 1402.9059 1433.3264 1457.7555 1468.4894 1470.2393 1472.6978 1479.8077 1482.4327 1488.9670 1492.2603 2205.2493 2910.8129 2930.3752 2947.4248 2958.6002 2961.7113 2965.1216 2970.3606 2980.9865 2996.3216 3001.7293 3009.9153 3056.8029 3061.6619 3065.8655 3068.1268 3068.5171 3075.3601 2.9795 5.8492 3.5568 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