Gaussian 09 GINC-KIMIK2024 CBGUSER 000086578 EM64L-G09RevD.01 17-Jun-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 144.08709999999996 0 1 AuxInfo=1/0/N:8,9,11,7,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s4s5;s5;s5;s2s3s4;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15079.inp" -scrdir="/scratch/" chk=000086578.chk nprocshared=4 mem=7GB #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 000086578 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 7 7 8 8 8 9 9 9 11 11 11 6 11 10 6 10 21 7 10 22 6 7 8 9 12 13 14 15 16 17 18 19 20 23 24 25 1.4238 1.4213 1.233 1.4532 1.3842 1.0155 1.4538 1.3843 1.0154 1.5419 1.5377 1.5421 1.5391 1.0974 1.0964 1.0957 1.0949 1.0961 1.0958 1.0953 1.0957 1.096 1.0948 1.094 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 7 7 10 6 6 6 7 7 8 1 1 1 3 3 5 4 4 4 5 5 13 5 5 5 15 15 16 5 5 5 18 18 19 2 2 3 1 1 1 23 23 24 1 3 3 3 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 11 11 11 11 11 11 11 10 21 21 10 22 22 7 8 9 8 9 9 3 5 12 5 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 23 24 25 24 25 25 111.5579 124.4398 117.9029 117.4876 124.7585 117.5497 117.5093 107.6043 110.4067 111.0258 110.4576 109.1274 108.22 107.4739 110.8295 108.98 111.7595 107.6768 110.0097 112.4229 106.3015 107.4586 111.3272 111.5473 107.4848 112.3981 110.9627 110.872 107.3428 107.4605 107.5852 111.8759 110.9554 111.015 107.7416 107.2688 107.7932 122.0047 122.0007 115.9801 111.5397 111.3562 107.7035 110.7309 107.9732 107.3369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 6 10 10 10 21 21 21 6 6 21 21 10 10 10 22 22 22 7 7 22 22 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 11 11 11 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 5 12 23 24 25 1 5 12 1 5 12 2 4 2 4 5 13 14 5 13 14 2 3 2 3 1 3 12 1 3 12 1 3 12 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 57.6158 179.9996 -58.8017 49.283 -74.9771 167.5919 89.9104 -31.8954 -152.819 -85.2254 152.9688 32.0452 -174.7769 6.5813 0.3774 -178.2644 27.8094 -94.2362 150.921 -157.2361 80.7182 -34.1246 177.0491 -4.309 2.0928 -179.2653 -68.8639 50.9889 170.5467 170.5199 -69.6274 49.9305 50.4934 170.3462 -70.096 -49.1936 69.9551 -169.9826 71.3906 -169.4607 -49.3984 -169.7547 -50.606 69.4563 59.0281 179.2371 -61.2682 -59.8664 60.3427 179.8374 -179.2714 -59.0623 60.4324 -61.8051 58.5522 178.3979 56.6361 176.9935 -63.1609 176.8762 -62.7664 57.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 143 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4340 LenP2D= 15421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.24D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00249 0.00420 0.00825 0.01025 0.01312 0.01351 0.01388 0.01630 0.03670 0.03982 0.04600 0.05209 0.05320 0.05334 0.05455 0.05473 0.05570 0.05636 0.06161 0.07801 0.07927 0.09229 0.09255 0.10292 0.10678 0.12103 0.14113 0.15503 0.15845 0.15978 0.15990 0.16000 0.16000 0.16004 0.16042 0.16124 0.16290 0.16539 0.17645 0.19612 0.23095 0.24452 0.25467 0.27595 0.28502 0.28633 0.29994 0.33498 0.34045 0.34117 0.34146 0.34154 0.34157 0.34194 0.34231 0.34292 0.34318 0.34496 0.34656 0.35002 0.36311 0.40417 0.41563 0.45070 0.45315 0.46108 0.47724 0.87025 RFO step: Lambda=-2.85255777D-07. 1 2 3 0.00113473 0.00000101 0.00000000 0.00000092 0.00000034 0.00000034 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 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 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 2.79814 2.76578 2.40013 2.74882 2.65730 1.92710 2.78770 2.61991 1.92694 2.94135 2.93661 2.92823 2.92043 2.10254 2.09477 2.09000 2.08397 2.08926 2.09048 2.08172 2.08999 2.09064 2.10071 2.09384 2.08073 1.98062 2.17655 2.10660 1.99306 2.18216 2.09379 1.99960 1.85949 1.90863 1.92977 1.93828 1.90855 1.91849 1.97331 1.85566 1.89138 1.92496 1.88763 1.93100 1.93712 1.93348 1.89740 1.89514 1.90946 1.89059 1.95678 1.91816 1.93275 1.88785 1.88807 1.87786 1.94029 1.93046 1.92393 1.88514 1.90405 1.87841 2.12270 2.15099 2.00883 1.94368 1.94894 1.84859 1.90772 1.90703 1.90657 1.05670 -3.11184 -1.03558 0.99371 -1.14439 3.06510 1.44943 -0.62554 -2.73933 -1.55802 2.65020 0.53641 -3.01857 0.16095 -0.00338 -3.10705 0.52826 -1.57848 2.62920 -2.75323 1.42321 -0.65229 3.07338 -0.10683 0.06500 -3.11520 -1.18171 0.96365 3.05137 3.00527 -1.13256 0.95517 0.89048 3.03584 -1.15962 -0.91914 1.21012 -3.01291 1.15781 -2.99611 -0.93595 -3.00517 -0.87591 1.18425 1.07261 -3.11037 -1.03798 -0.97459 1.12562 -3.08518 -3.08897 -0.98875 1.08363 -0.99867 1.09556 -3.11236 1.04346 3.13769 -1.07022 -3.10760 -1.01337 1.06190 -0.00019 -0.00016 0.00009 0.00003 0.00004 0.00003 0.00001 0.00000 0.00003 0.00009 -0.00002 0.00005 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00005 0.00005 0.00000 -0.00005 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00006 0.00005 -0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00005 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00007 -0.00001 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00005 0.00000 0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00024 -0.00039 -0.00011 0.00017 0.00001 0.00003 0.00011 0.00011 0.00003 -0.00023 -0.00015 0.00014 0.00003 0.00002 0.00006 0.00006 0.00005 0.00002 0.00002 0.00005 0.00000 0.00004 0.00003 0.00008 0.00011 0.00007 0.00005 -0.00030 0.00024 0.00014 -0.00020 0.00006 0.00013 -0.00010 -0.00009 -0.00002 0.00007 0.00000 -0.00006 -0.00007 0.00019 0.00005 -0.00020 0.00010 0.00006 -0.00021 -0.00006 0.00029 -0.00005 -0.00002 -0.00002 0.00001 0.00010 -0.00002 -0.00009 0.00002 0.00006 0.00004 -0.00005 -0.00009 -0.00003 0.00008 0.00015 -0.00001 -0.00016 0.00015 0.00004 0.00007 -0.00004 -0.00012 -0.00011 -0.00046 -0.00048 -0.00030 0.00034 0.00025 0.00032 -0.00007 0.00002 -0.00001 0.00000 0.00010 0.00007 -0.00040 -0.00011 -0.00051 -0.00021 -0.00048 -0.00073 -0.00054 -0.00046 -0.00071 -0.00052 0.00063 0.00033 0.00063 0.00033 -0.00003 -0.00012 -0.00027 -0.00003 -0.00012 -0.00027 0.00009 0.00000 -0.00015 0.00033 0.00029 0.00040 0.00029 0.00025 0.00036 0.00032 0.00028 0.00039 -0.00071 -0.00074 -0.00065 -0.00080 -0.00084 -0.00074 -0.00088 -0.00091 -0.00082 -0.00064 -0.00068 -0.00060 -0.00048 -0.00053 -0.00044 -0.00046 -0.00051 -0.00042 -0.00006 -0.00020 0.00009 -0.00002 0.00007 0.00001 0.00010 -0.00002 0.00004 0.00035 -0.00007 0.00009 -0.00004 -0.00001 -0.00010 0.00005 -0.00006 0.00005 -0.00001 -0.00003 0.00002 0.00002 0.00013 0.00010 -0.00004 0.00002 -0.00026 0.00010 0.00013 0.00022 -0.00006 -0.00021 0.00013 0.00013 0.00016 -0.00006 -0.00003 -0.00031 -0.00017 0.00034 -0.00028 0.00015 -0.00031 0.00028 0.00015 -0.00005 -0.00004 -0.00004 -0.00021 0.00020 -0.00008 0.00008 -0.00035 0.00014 0.00018 0.00005 -0.00015 -0.00015 0.00005 0.00002 0.00021 0.00003 -0.00006 -0.00003 0.00011 0.00002 0.00017 0.00024 -0.00047 -0.00003 0.00009 -0.00084 -0.00052 -0.00015 0.00209 0.00256 0.00221 -0.00006 -0.00049 -0.00072 0.00024 -0.00019 -0.00043 0.00064 0.00037 0.00036 0.00010 -0.00105 -0.00106 -0.00125 -0.00155 -0.00157 -0.00175 0.00019 0.00046 0.00066 0.00093 -0.00019 -0.00009 -0.00020 -0.00026 -0.00016 -0.00027 -0.00007 0.00004 -0.00008 0.00092 0.00092 0.00102 0.00112 0.00112 0.00122 0.00067 0.00067 0.00077 0.00018 0.00036 0.00025 -0.00002 0.00017 0.00005 0.00027 0.00046 0.00034 -0.00016 -0.00033 -0.00036 0.00007 -0.00010 -0.00013 -0.00023 -0.00040 -0.00043 -0.00030 -0.00059 -0.00003 0.00015 0.00008 0.00005 0.00022 0.00009 0.00007 0.00012 -0.00021 0.00023 0.00000 0.00001 -0.00004 0.00011 -0.00001 0.00006 0.00002 0.00001 0.00001 0.00005 0.00016 0.00017 0.00007 0.00009 -0.00021 -0.00020 0.00037 0.00035 -0.00026 -0.00014 0.00026 0.00003 0.00008 -0.00008 0.00004 -0.00031 -0.00022 0.00027 -0.00009 0.00020 -0.00051 0.00038 0.00020 -0.00027 -0.00010 0.00025 -0.00026 0.00018 -0.00010 0.00009 -0.00025 0.00012 0.00009 0.00007 -0.00009 -0.00011 0.00000 -0.00007 0.00018 0.00010 0.00009 -0.00004 -0.00005 0.00017 0.00021 0.00031 -0.00051 -0.00014 -0.00002 -0.00129 -0.00099 -0.00045 0.00242 0.00281 0.00253 -0.00013 -0.00046 -0.00073 0.00024 -0.00009 -0.00036 0.00024 0.00027 -0.00014 -0.00012 -0.00153 -0.00180 -0.00179 -0.00201 -0.00228 -0.00227 0.00082 0.00079 0.00129 0.00126 -0.00022 -0.00021 -0.00047 -0.00029 -0.00028 -0.00054 0.00002 0.00004 -0.00022 0.00125 0.00122 0.00142 0.00141 0.00137 0.00158 0.00099 0.00095 0.00116 -0.00052 -0.00038 -0.00040 -0.00082 -0.00067 -0.00069 -0.00060 -0.00046 -0.00048 -0.00080 -0.00101 -0.00096 -0.00041 -0.00063 -0.00057 -0.00069 -0.00090 -0.00085 2.79783 2.76519 2.40011 2.74897 2.65737 1.92715 2.78792 2.62000 1.92701 2.94147 2.93640 2.92846 2.92043 2.10255 2.09473 2.09011 2.08396 2.08932 2.09049 2.08173 2.09000 2.09069 2.10087 2.09402 2.08080 1.98071 2.17634 2.10640 1.99343 2.18252 2.09352 1.99946 1.85975 1.90866 1.92985 1.93820 1.90859 1.91818 1.97308 1.85593 1.89129 1.92516 1.88712 1.93138 1.93732 1.93321 1.89730 1.89538 1.90920 1.89077 1.95669 1.91825 1.93250 1.88797 1.88816 1.87793 1.94020 1.93035 1.92392 1.88507 1.90423 1.87851 2.12279 2.15095 2.00879 1.94384 1.94915 1.84890 1.90721 1.90688 1.90655 1.05540 -3.11284 -1.03604 0.99614 -1.14158 3.06763 1.44929 -0.62600 -2.74006 -1.55779 2.65011 0.53605 -3.01833 0.16122 -0.00353 -3.10717 0.52673 -1.58028 2.62741 -2.75524 1.42093 -0.65456 3.07420 -0.10603 0.06629 -3.11394 -1.18193 0.96344 3.05091 3.00498 -1.13284 0.95463 0.89050 3.03588 -1.15984 -0.91789 1.21133 -3.01149 1.15922 -2.99474 -0.93438 -3.00418 -0.87496 1.18541 1.07208 -3.11074 -1.03838 -0.97541 1.12495 -3.08587 -3.08957 -0.98921 1.08316 -0.99947 1.09454 -3.11332 1.04305 3.13707 -1.07080 -3.10829 -1.01428 1.06105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000032 0.005776 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.583068e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 7 7 8 8 8 9 9 9 11 11 11 6 11 10 6 10 21 7 10 22 6 7 8 9 12 13 14 15 16 17 18 19 20 23 24 25 1.4807 1.4636 1.2701 1.4546 1.4062 1.0198 1.4752 1.3864 1.0197 1.5565 1.554 1.5496 1.5454 1.1126 1.1085 1.106 1.1028 1.1056 1.1062 1.1016 1.106 1.1063 1.1116 1.108 1.1011 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 6 6 10 7 7 10 6 6 6 7 7 8 1 1 1 3 3 5 4 4 4 5 5 13 5 5 5 15 15 16 5 5 5 18 18 19 2 2 3 1 1 1 23 23 24 1 3 3 3 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 11 11 11 11 11 11 11 10 21 21 10 22 22 7 8 9 8 9 9 3 5 12 5 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 23 24 25 24 25 25 113.4812 124.7071 120.6995 114.1939 125.0286 119.9652 114.5688 106.5408 109.3564 110.5678 111.0554 109.3519 109.9216 113.0622 106.3217 108.3683 110.2921 108.1532 110.638 110.9888 110.78 108.7133 108.5833 109.4041 108.3229 112.1155 109.9026 110.7385 108.1658 108.1785 107.5937 111.1704 110.6074 110.2328 108.0103 109.0942 107.6248 121.6218 123.2425 115.0977 111.3644 111.6658 105.9161 109.3041 109.2645 109.2387 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 11 6 6 6 10 10 10 21 21 21 6 6 21 21 10 10 10 22 22 22 7 7 22 22 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 11 11 11 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 5 12 23 24 25 1 5 12 1 5 12 2 4 2 4 5 13 14 5 13 14 2 3 2 3 1 3 12 1 3 12 1 3 12 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 60.5443 -178.2955 -59.3346 56.9354 -65.5686 175.6174 83.046 -35.8405 -156.9519 -89.2683 151.8452 30.7339 -172.9511 9.2217 -0.1937 -178.0209 30.2672 -90.4405 150.6419 -157.7483 81.5441 -37.3735 176.0914 -6.1208 3.7244 -178.4878 -67.7069 55.2129 174.8308 172.1895 -64.8908 54.7272 51.021 173.9408 -66.4413 -52.6629 69.3345 -172.627 66.3379 -171.6647 -53.6263 -172.1833 -50.186 67.8525 61.4558 -178.2109 -59.4718 -55.8401 64.4932 -176.7677 -176.9848 -56.6514 62.0877 -57.2197 62.7709 -178.3249 59.786 179.7765 -61.3192 -178.0525 -58.0619 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:8,9,11,7,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s4s5;s5;s5;s2s3s4;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.234137 0.000000 2.319770 2.290244 0.000000 3.416005 2.290287 2.347495 0.000000 2.442539 4.126687 2.480048 2.486706 0.000000 1.423764 3.633444 1.453176 2.816239 1.541947 0.000000 2.971394 3.637488 2.821378 1.453815 1.537740 2.485254 0.000000 3.786958 4.448466 3.067286 3.094846 1.542135 2.532594 2.529921 0.000000 2.857379 5.598032 3.826283 3.809080 1.539118 2.539580 2.506902 2.496259 0.000000 3.199496 1.233001 1.384158 1.384257 2.908715 2.510517 2.514840 3.406404 4.366146 0.000000 1.421329 4.487960 2.716921 4.356983 3.722389 2.352534 4.245255 4.879669 4.194214 3.737838 0.000000 2.060982 4.340091 2.069878 3.793772 2.177116 1.097377 3.445237 2.694691 2.866664 3.334749 2.589711 0.000000 2.745313 4.077487 3.269331 2.051925 2.189289 2.819179 1.096368 3.487142 2.688875 3.013930 4.010668 3.846352 0.000000 4.005932 4.329056 3.791753 2.066358 2.191505 3.455398 1.095661 2.712158 2.844015 3.328236 5.320742 4.306448 1.767577 0.000000 4.160053 3.745221 2.780818 2.821994 2.205364 2.800430 2.805365 1.094865 3.475315 2.903218 5.082068 3.006972 3.851622 3.026590 0.000000 4.612506 5.147820 4.041660 3.517876 2.188371 3.493501 2.788091 1.096065 2.735132 4.142943 5.819011 3.725890 3.744987 2.521634 1.765085 0.000000 4.053578 5.157175 3.496699 4.070522 2.187055 2.795751 3.489361 1.095833 2.744957 4.150421 4.999113 2.507739 4.338665 3.741368 1.766231 1.768608 0.000000 2.570581 5.839128 4.111812 4.051299 2.196541 2.823924 2.743626 3.471901 1.095294 4.623776 3.890894 3.296182 2.466003 3.198022 4.353429 3.740135 3.773272 0.000000 3.155153 6.184143 4.175744 4.643368 2.185320 2.784443 3.472063 2.764809 1.095677 4.973231 4.286798 2.677475 3.707070 3.849217 3.780885 3.113310 2.559587 1.769624 0.000000 3.888757 6.182922 4.650082 4.177517 2.186285 3.498443 2.783782 2.718890 1.095962 4.975328 5.259675 3.843796 3.035293 2.681351 3.739826 2.498098 3.058779 1.764509 1.770746 0.000000 2.827938 2.510535 1.015510 3.263280 3.375802 2.127011 3.836858 3.793460 4.637641 2.060269 2.720630 2.328698 4.241054 4.798424 3.405883 4.829238 4.016885 4.912274 4.819026 5.521030 0.000000 4.342058 2.511115 3.263445 1.015415 3.389892 3.830282 2.123724 3.852757 4.613879 2.060510 5.242840 4.805667 2.567194 2.327518 3.490804 4.074597 4.889111 4.815984 5.518822 4.821414 4.097476 0.000000 2.088427 4.943071 2.977158 4.972678 4.015515 2.556757 4.845547 4.926843 4.450457 4.224759 1.094848 2.310619 4.789998 5.889520 5.123631 5.935000 4.814458 4.324632 4.284464 5.542687 2.729265 5.917721 0.000000 2.085588 3.808104 2.518694 4.143053 4.140289 2.753420 4.389156 5.221018 4.896533 3.311983 1.094050 3.150720 4.183294 5.484131 5.209021 6.177353 5.467810 4.641120 5.123270 5.912133 2.357390 4.926453 1.801011 0.000000 2.040318 5.384142 3.757835 5.138811 4.475352 3.274294 4.901446 5.756310 4.663954 4.657639 1.094067 3.511139 4.451050 5.944984 6.059714 6.626987 5.869609 4.127820 4.745483 5.706388 3.793432 5.965996 1.770569 1.762751 0.000000 1.3344586 1.1122057 0.7574454 -9.98830 -9.93637 -9.93020 -9.92892 -9.88789 -9.88524 -0.97633 -0.95410 -0.85585 -0.81907 -0.75023 -0.65797 -0.63285 -0.62536 -0.59727 -0.57507 -0.49089 -0.47807 -0.46350 -0.45709 -0.43540 -0.42504 -0.40771 -0.39093 -0.38045 -0.36469 -0.35431 -0.34648 -0.33769 -0.33177 -0.31043 -0.30765 -0.29665 -0.27378 -0.22647 -0.20822 -0.19595 -0.19523 0.02764 0.04919 0.06591 0.07985 0.09041 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76497 -18.70648 -14.00885 -14.00540 -10.00831 -9.98830 -9.93637 -9.93020 -9.92892 -9.88789 -9.88524 -0.97633 -0.95410 -0.85585 -0.81907 -0.75023 -0.65797 -0.63285 -0.62536 -0.59727 -0.57507 -0.49089 -0.47807 -0.46350 -0.45709 -0.43540 -0.42504 -0.40771 -0.39093 -0.38045 -0.36469 -0.35431 -0.34648 -0.33769 -0.33177 -0.31043 -0.30765 -0.29665 -0.27378 -0.22647 -0.20822 -0.19595 -0.19523 0.02764 0.04919 0.06591 0.07985 0.09041 0.10361 0.11261 0.11678 0.12463 0.13200 0.14043 0.14425 0.15360 0.16393 0.17396 0.17741 0.18271 0.19235 0.20240 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0.03977 -0.03396 -0.09999 0.03233 -0.00413 -0.00032 0.01661 -0.18881 0.31892 0.06960 -0.23513 0.04082 -0.02322 0.08355 0.15153 0.07520 0.71708 0.34845 -0.05169 -0.37345 -0.16141 0.87404 -0.62622 -0.73844 0.67377 0.30046 0.64045 -0.11668 0.60161 0.15559 -0.34382 -0.46390 0.16050 -1.35239 -0.15749 0.01894 0.55004 0.75729 0.84758 -0.01078 -0.83431 0.13923 0.06833 -0.18563 -0.79425 -0.03816 -0.29795 0.07708 -0.52308 -0.20308 0.03192 0.10916 0.14905 0.78298 -0.51080 0.17993 -0.08499 -0.70789 -0.15645 0.46020 -0.62261 -0.05103 0.13913 -0.28277 0.10261 0.61756 -1.27600 -0.12362 0.07956 0.10634 -0.28860 -0.38848 0.36861 0.81775 0.97847 -1.53904 1.10612 -0.40681 0.74910 -0.01488 -0.75912 0.10866 -0.45203 -0.09984 0.04281 -0.27783 -0.63130 -0.08282 0.17976 0.02996 0.22799 -0.03406 -0.05250 -0.09433 0.03380 0.00436 0.00640 -0.02769 0.00427 0.00769 0.04053 -0.00199 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13228 0.85944 0.93736 0.89979 1.30112 0.98276 1.17221 0.44511 0.14663 0.35904 1.13242 0.85932 0.96612 0.83090 1.03835 1.20175 1.17855 0.21915 0.43147 0.42368 1.15907 0.83125 0.81858 0.68220 0.95945 1.08807 1.10394 0.05702 0.33111 0.33531 1.15906 0.83130 0.81866 0.67692 0.96024 1.08191 1.10231 0.08852 0.31945 0.32793 1.17432 0.81400 0.72754 0.48446 0.87569 0.85344 0.86468 -0.02230 -0.00086 -0.03830 1.17444 0.81401 0.74762 0.55599 0.81453 0.86141 0.86792 0.06910 0.04784 0.16491 1.17428 0.81418 0.73154 0.63434 0.77540 0.95708 0.92434 0.04905 0.22084 0.15782 1.17422 0.81424 0.72415 0.70110 0.93917 0.89491 0.88887 0.23829 0.18537 0.17005 1.17421 0.81426 0.72418 0.71038 0.86170 0.93226 0.93077 0.13893 0.20428 0.23841 1.17440 0.81446 0.79046 0.09818 0.88226 0.82847 0.82399 0.07852 0.18073 0.17128 1.17428 0.81431 0.74778 0.65645 0.94181 0.78012 0.94869 0.18617 0.10035 0.19283 0.52401 0.23731 0.51824 0.23261 0.52014 0.26156 0.51298 0.23699 0.51386 0.26841 0.51454 0.27194 0.51168 0.23608 0.51440 0.27508 0.51415 0.27755 0.49555 0.17511 0.49481 0.18049 0.52011 0.28024 0.51692 0.25193 0.51742 0.24154 -3.9094 0.3344 -0.5156 3.9574 -82.6933 -57.4624 -63.4615 3.2113 2.6500 -6.4586 -14.8209 10.4100 4.4110 3.2113 2.6500 -6.4586 -36.7560 12.2082 3.5554 11.5984 1.0008 4.1927 9.2922 -0.8983 5.6012 -4.1373 -1211.1671 -784.1880 -299.2485 2.5861 14.0960 -19.3908 -9.9524 -0.2351 -12.1474 -305.8107 -209.4987 -181.8266 -14.1892 3.6185 -11.7112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:8,9,11,7,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s4s5;s5;s5;s2s3s4;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.373959 0.000000 2.448644 2.337372 0.000000 3.434331 2.337900 2.356537 0.000000 2.431164 4.176069 2.471633 2.496656 0.000000 1.480709 3.684911 1.454612 2.829964 1.556494 0.000000 2.909437 3.705300 2.833435 1.475189 1.553988 2.492949 0.000000 3.801891 4.410441 2.989023 3.058471 1.549554 2.534283 2.558561 0.000000 2.802527 5.664780 3.829013 3.838446 1.545427 2.549737 2.528803 2.534046 0.000000 3.293926 1.270095 1.406181 1.386395 2.922988 2.534269 2.538916 3.347928 4.396910 0.000000 1.463588 4.734206 2.960165 4.453950 3.781333 2.462029 4.247457 4.984614 4.170869 3.933170 0.000000 2.113935 4.414719 2.088606 3.838245 2.209379 1.112615 3.479944 2.743359 2.860310 3.387206 2.702009 0.000000 2.592646 4.196258 3.288772 2.136651 2.177520 2.783530 1.108504 3.503288 2.668601 3.078831 3.894515 3.814324 0.000000 3.930025 4.420541 3.810867 2.108618 2.186336 3.463069 1.105980 2.744320 2.826574 3.369553 5.315036 4.340792 1.795217 0.000000 4.193816 3.651462 2.692094 2.731201 2.214481 2.814242 2.801560 1.102789 3.510862 2.796224 5.229932 3.103265 3.846340 3.039030 0.000000 4.606565 5.149253 3.993214 3.516721 2.188572 3.500194 2.838454 1.105589 2.746970 4.120253 5.900868 3.762106 3.789838 2.573828 1.788493 0.000000 4.078617 5.083018 3.381671 4.031332 2.199739 2.778676 3.523817 1.106233 2.804346 4.070446 5.103008 2.523586 4.350958 3.784042 1.789158 1.784780 0.000000 2.423015 5.917029 4.101993 4.105343 2.198071 2.785394 2.780623 3.503712 1.101600 4.661668 3.733567 3.211823 2.457348 3.217205 4.375836 3.776507 3.807109 0.000000 3.186704 6.247848 4.186762 4.672216 2.194236 2.823596 3.501095 2.768243 1.105975 5.007755 4.343591 2.685781 3.704907 3.828008 3.804270 3.064980 2.581710 1.786084 0.000000 3.816791 6.232883 4.647620 4.181799 2.189718 3.514298 2.781100 2.785378 1.106320 4.988149 5.226400 3.867950 2.996787 2.627425 3.790079 2.537814 3.173808 1.798558 1.785517 0.000000 3.020581 2.494632 1.019780 3.254916 3.388651 2.161131 3.852509 3.724228 4.666780 2.047601 3.070594 2.384139 4.263542 4.820285 3.322197 4.782737 3.904072 4.921649 4.863650 5.544482 0.000000 4.348713 2.511068 3.261199 1.019692 3.422745 3.846023 2.172236 3.845908 4.673827 2.034072 5.314168 4.854542 2.690548 2.424742 3.414538 4.116162 4.876301 4.907493 5.571853 4.860970 4.063619 0.000000 2.136182 5.298622 3.310281 5.160991 4.129825 2.725155 4.919469 5.123971 4.422989 4.520617 1.111648 2.489400 4.717066 5.955862 5.407287 6.095209 5.000886 4.120643 4.315123 5.525687 3.205254 6.087991 0.000000 2.137102 4.053950 2.711415 4.266158 4.190559 2.795096 4.429776 5.279617 4.893657 3.505604 1.108013 3.163598 4.153272 5.534160 5.297060 6.243270 5.491689 4.551290 5.163105 5.908594 2.618724 5.029868 1.810476 0.000000 2.058717 5.564508 3.962473 5.132760 4.487167 3.373687 4.796637 5.828193 4.611231 4.778961 1.101076 3.659542 4.208809 5.815265 6.160115 6.657054 5.983405 3.932220 4.827967 5.613400 4.132181 5.917601 1.804385 1.801127 0.000000 1.3095139 1.0752130 0.7419399 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4332 LenP2D= 15359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.58D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.139559321705 -534.111735625529 0.027823696176 -534.330632203796 -0.218896578268 -534.328370442279 0.002261761517 -534.397622112535 -0.069251670256 -534.420104511385 -0.022482398850 -534.420581065903 -0.000476554518 -534.420619502460 -0.000038436557 -534.420620069725 -0.000000567265 -534.420791638611 -0.000171568886 -534.420791842824 -0.000000204213 -534.420791837176 0.000000005648 -534.420791902856 -0.000000065679 -534.420791907361 -0.000000004505 -534.420791907636 -0.000000000276 -534.420791907663 -0.000000000027 -534.420791907672 -0.000000000009 -534.420791908 17 5.325395796713e+02 -2.644606270241e+03 8.795453329106e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53806632e+00 1.31550150e-01 -2.02864604e-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 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027928064 -0.001867928 0.026114145 0.054348591 0.001446317 -0.006874797 -0.010039344 -0.008187144 -0.015159281 0.000542095 -0.003801174 -0.007639829 -0.005825298 -0.005544521 0.004506102 0.012810836 -0.009499443 -0.006937475 0.002650709 0.002122480 0.009870905 0.005327009 0.002512257 -0.002751583 0.000781251 0.004560978 0.003688680 -0.026195474 -0.007906383 0.010181848 0.002532952 0.019390762 0.008779536 -0.005292118 0.002083921 -0.010302554 -0.011144187 0.006173516 0.005065209 -0.006550410 -0.005763612 -0.000620278 0.006367825 -0.000509836 -0.001244937 -0.003137441 -0.003938687 0.003155778 -0.004030997 0.002493952 -0.004976585 0.000989372 0.004772838 0.003041332 -0.003415006 0.002323383 -0.004950394 -0.001343173 -0.006760927 0.000066446 0.006480550 -0.002351369 -0.001103617 0.006989376 0.001160599 -0.001810469 -0.000614458 0.003396464 -0.011541579 0.009201666 0.000987175 -0.002599066 -0.003506261 0.002706382 0.004042464 0.054348591 0.010231021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.433468227569 -534.433484575899 -0.000016348331 -534.433483145681 0.000001430218 -534.433484771332 -0.000001625651 -534.433484815604 -0.000000044272 -534.433484817542 -0.000000001938 -534.433484817767 -0.000000000225 -534.433484817788 -0.000000000021 -534.433484817774 0.000000000014 -534.433484818 9 5.318761791682e+02 -2.627653901072e+03 8.715517004321e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 O O O O O O O O O O O O O O O O O O O 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 -18.765898 -18.713440 -14.016206 -14.014042 -10.014109 -9.991376 -9.940022 -9.936433 -9.929436 -9.888882 -9.886590 -0.952093 -0.933909 -0.850855 -0.817453 -0.745089 -0.648388 -0.631440 -0.622167 -0.594053 -0.569892 -0.487664 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22.594998 22.623697 22.650969 22.670570 31.474555 31.488247 41.544955 41.566175 29.117667 29.118299 22.045247 22.046151 15.959766 15.960813 15.958707 15.958226 15.959162 15.956221 15.956233 2.227477 2.481500 2.199064 2.023480 1.546938 1.594199 1.535035 1.400871 1.674354 1.458240 1.504132 1.509863 1.521149 1.361400 1.451379 1.139666 1.112205 1.164950 1.219015 1.200064 1.562993 1.162412 1.394761 1.768848 1.388930 1.418086 1.382294 1.942561 2.072766 2.089184 2.029634 2.364145 2.252645 1.386758 1.722919 1.284698 1.331379 1.330074 1.288268 1.287863 1.373266 1.352979 1.542835 1.425981 1.203224 0.970810 1.271578 1.366790 1.370144 1.534017 1.569657 1.666139 1.365092 1.466959 1.799415 1.412597 1.503527 1.795807 1.149652 1.570814 1.787635 1.416966 1.666579 1.432540 2.024311 1.701256 2.138280 1.859711 2.232566 1.582942 2.774787 2.478920 1.673342 2.310770 2.314893 2.660910 2.580305 2.284009 2.109427 2.076341 2.066964 2.396057 2.421308 2.467252 2.716835 2.729002 2.633753 2.765961 2.762606 2.938169 2.834429 2.996663 2.786090 2.980584 3.064744 2.908116 3.055806 2.676171 2.683495 2.691261 2.743791 2.663151 2.647973 2.649345 2.682825 2.719698 2.690377 2.888890 2.855170 2.744509 2.837491 3.259047 3.609220 3.744191 5.153909 5.176404 57.397621 57.397925 57.396489 57.402190 57.399476 57.399879 57.379418 80.072898 80.076346 105.845478 105.846202 5.318761791682D+02 PT931.400S 2017-06-17T19:28:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C H H H H H H H H H H H H H H -0.235743 -0.281705 -0.365989 -0.366299 0.267332 -0.117785 -0.438867 -0.730374 -0.729396 0.157243 -0.542782 0.238682 0.249151 0.218300 0.250037 0.217723 0.213524 0.252239 0.210522 0.208302 0.329339 0.324701 0.199654 0.231146 0.241043 0.00000 -9.99138 -9.94002 -9.93643 -9.92944 -9.88888 -9.88659 -0.95209 -0.93391 -0.85085 -0.81745 -0.74509 -0.64839 -0.63144 -0.62217 -0.59405 -0.56989 -0.48766 -0.46939 -0.45757 -0.44775 -0.43155 -0.42264 -0.40257 -0.38477 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76590 -18.71344 -14.01621 -14.01404 -10.01411 -9.99138 -9.94002 -9.93643 -9.92944 -9.88888 -9.88659 -0.95209 -0.93391 -0.85085 -0.81745 -0.74509 -0.64839 -0.63144 -0.62217 -0.59405 -0.56989 -0.48766 -0.46939 -0.45757 -0.44775 -0.43155 -0.42264 -0.40257 -0.38477 -0.37565 -0.36136 -0.35023 -0.34405 -0.33616 -0.33246 -0.30828 -0.30473 -0.29361 -0.27287 -0.22508 -0.21100 -0.20068 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0.02157 0.00228 0.03340 0.03088 0.01174 0.14390 0.02754 0.02801 -0.01981 0.02715 0.01168 0.08054 -0.01276 -0.05498 -0.08256 0.00155 0.00984 0.00266 0.00921 -0.13617 0.33880 0.10513 -0.30506 0.10548 0.12134 -0.15522 -0.12677 0.00331 0.60789 0.65616 -0.14741 -0.17699 0.06214 1.03202 -0.06103 -0.58889 0.54579 0.36754 0.91853 -0.52280 -0.35932 0.51108 -0.02811 -0.29143 0.31562 -1.06460 0.07474 0.03436 -0.57224 0.62373 -0.76728 -0.44956 -0.33261 0.13153 -0.03031 -0.28910 -0.73234 -0.03074 -0.08029 0.01289 -0.86895 -0.34978 0.18564 0.09255 0.19768 0.70689 -0.35117 0.03387 0.01402 -0.33376 -0.28700 0.40413 0.38311 -0.05786 -0.53503 0.03169 0.55176 -0.49045 -1.25334 0.09215 0.08592 -0.08193 -0.15739 -0.31646 0.13022 0.42318 1.17112 1.19714 -1.37374 -0.44849 1.00640 -0.22351 -0.30252 -0.39269 0.16419 -0.12372 0.16797 -0.07004 -0.32863 0.02601 -0.12295 0.01137 0.24529 -0.03384 -0.06716 -0.07679 0.03807 0.00349 0.00479 -0.02412 -0.00112 0.00710 0.04118 -0.00128 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13240 0.85935 0.94396 0.91786 1.29145 0.96478 1.15114 0.45889 0.17736 0.37946 1.13250 0.85924 0.96993 0.85008 1.01112 1.19091 1.18342 0.23390 0.43825 0.43469 1.15911 0.83123 0.81911 0.69569 0.96085 1.08918 1.08161 0.06621 0.34225 0.32189 1.15910 0.83129 0.81965 0.68908 0.95848 1.08940 1.08041 0.10065 0.33189 0.30348 1.17436 0.81400 0.72700 0.49336 0.86992 0.84744 0.85666 -0.01955 0.01598 -0.02802 1.17452 0.81402 0.74469 0.57212 0.80852 0.84873 0.85124 0.07695 0.04436 0.15006 1.17433 0.81420 0.73008 0.64499 0.76000 0.95534 0.91590 0.04841 0.21383 0.14890 1.17425 0.81426 0.72268 0.70814 0.93541 0.88838 0.88388 0.23851 0.18292 0.17003 1.17424 0.81427 0.72288 0.71854 0.85656 0.92882 0.92510 0.13829 0.20786 0.23398 1.17448 0.81444 0.79136 0.12487 0.86970 0.81258 0.81669 0.06694 0.18109 0.17801 1.17436 0.81433 0.74709 0.66685 0.93601 0.74460 0.95159 0.18993 0.08726 0.20215 0.51593 0.25251 0.51140 0.24032 0.51487 0.26999 0.50952 0.24066 0.51042 0.27676 0.51041 0.28112 0.50782 0.23706 0.51038 0.28384 0.51038 0.28736 0.49305 0.18230 0.49271 0.18235 0.51263 0.28962 0.51162 0.26531 0.51361 0.24910 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 O O N N C C C C C C C H H H H H H H H H H H H H H -0.276658 -0.304044 -0.367139 -0.363436 0.248844 -0.085196 -0.405976 -0.718456 -0.720539 0.169841 -0.514170 0.231557 0.248280 0.215149 0.249820 0.212823 0.208466 0.255115 0.205775 0.202260 0.324648 0.324936 0.197746 0.223072 0.237284 0.00000 -1.52219386e+00 2.59682941e-01 -1.06497920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8690 0.6600 -0.2707 3.9343 -83.1650 -58.0774 -63.1401 3.4654 2.9123 -6.2687 -15.0375 10.0501 4.9874 3.4654 2.9123 -6.2687 -38.8820 18.4812 5.7449 9.2836 4.9095 6.8759 8.7737 1.5524 8.3512 -4.9259 -1243.6444 -807.9505 -309.7915 30.9842 31.0842 -2.2018 -17.4897 8.6719 -23.2832 -313.8888 -213.8465 -185.4097 -20.6620 5.6346 -5.4584 0 -534.4334848 4.134E-9 5.847E-5 -11.1800044,7.472004,3.7080004,2.5764676,2.1652203,-4.6606472 C01 [X(C7H14N2O2)] -1.5221939 0.2596829 -0.1064979 @ 0.000097369 0.000051138 -0.000196733 0.000086395 -0.000036797 -0.000010771 0.000055070 0.000056440 -0.000034574 -0.000016988 0.000014273 -0.000002660 -0.000002209 0.000002370 0.000083920 -0.000101664 0.000076240 0.000160920 -0.000060936 0.000036255 0.000017751 0.000016387 -0.000083753 -0.000060408 -0.000033996 -0.000025743 0.000012440 -0.000098678 -0.000013786 0.000078340 -0.000092239 -0.000200920 0.000154488 0.000058962 0.000033978 -0.000019955 0.000021586 -0.000004499 -0.000013455 -0.000026436 -0.000032791 -0.000033621 -0.000005598 0.000010020 0.000023672 -0.000017652 -0.000015020 0.000007815 -0.000008260 0.000022100 0.000013924 0.000010619 0.000021583 -0.000028682 0.000010863 0.000017651 -0.000023519 -0.000005176 -0.000012336 -0.000021271 0.000005976 0.000020957 -0.000011138 0.000020018 0.000013617 0.000055498 0.000032327 0.000029306 -0.000067731 0.000055229 0.000005733 -0.000068063 -0.000000971 0.000013982 -0.000016187 144.08709999999996 AuxInfo=1/0/N:8,9,11,7,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s4s5;s5;s5;s2s3s4;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000086578 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:8,9,11,7,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s4s5;s5;s5;s2s3s4;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4361.inp" -scrdir="/scratch/" chk=000086578-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086578 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000475 0.000118 0.077062 0.017862 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.362535e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.7925643391 138 320 138 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 25 25 25 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 0 144.08709999999996 AuxInfo=1/0/N:8,9,11,7,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s4s5;s5;s5;s2s3s4;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.373959 0.000000 2.448644 2.337371 0.000000 3.434331 2.337899 2.356536 0.000000 2.431164 4.176068 2.471633 2.496656 0.000000 1.480709 3.684911 1.454612 2.829964 1.556494 0.000000 2.909437 3.705300 2.833435 1.475188 1.553989 2.492949 0.000000 3.801891 4.410441 2.989023 3.058471 1.549554 2.534283 2.558562 0.000000 2.802527 5.664780 3.829013 3.838446 1.545428 2.549738 2.528804 2.534046 0.000000 3.293926 1.270095 1.406180 1.386395 2.922988 2.534269 2.538916 3.347928 4.396910 0.000000 1.463588 4.734206 2.960165 4.453950 3.781332 2.462028 4.247457 4.984614 4.170868 3.933170 0.000000 2.113935 4.414719 2.088606 3.838246 2.209380 1.112616 3.479944 2.743359 2.860310 3.387206 2.702009 0.000000 2.592646 4.196258 3.288771 2.136651 2.177519 2.783529 1.108504 3.503288 2.668602 3.078831 3.894514 3.814324 0.000000 3.930025 4.420541 3.810866 2.108618 2.186335 3.463068 1.105980 2.744319 2.826574 3.369553 5.315036 4.340792 1.795217 0.000000 4.193816 3.651462 2.692094 2.731201 2.214481 2.814242 2.801561 1.102790 3.510862 2.796224 5.229932 3.103265 3.846340 3.039030 0.000000 4.606565 5.149253 3.993214 3.516721 2.188572 3.500195 2.838455 1.105589 2.746970 4.120253 5.900868 3.762107 3.789838 2.573828 1.788493 0.000000 4.078616 5.083018 3.381671 4.031331 2.199739 2.778677 3.523818 1.106232 2.804345 4.070445 5.103008 2.523587 4.350958 3.784041 1.789157 1.784780 0.000000 2.423015 5.917029 4.101994 4.105344 2.198072 2.785395 2.780623 3.503713 1.101601 4.661668 3.733567 3.211824 2.457348 3.217205 4.375837 3.776508 3.807110 0.000000 3.186704 6.247848 4.186762 4.672216 2.194237 2.823596 3.501096 2.768242 1.105974 5.007755 4.343591 2.685781 3.704907 3.828007 3.804270 3.064980 2.581710 1.786085 0.000000 3.816791 6.232882 4.647620 4.181799 2.189718 3.514298 2.781100 2.785378 1.106320 4.988149 5.226400 3.867950 2.996787 2.627425 3.790080 2.537814 3.173808 1.798558 1.785517 0.000000 3.020581 2.494632 1.019780 3.254916 3.388650 2.161130 3.852509 3.724228 4.666780 2.047601 3.070594 2.384139 4.263542 4.820285 3.322197 4.782737 3.904072 4.921650 4.863649 5.544482 0.000000 4.348713 2.511068 3.261198 1.019691 3.422745 3.846022 2.172235 3.845908 4.673827 2.034072 5.314168 4.854542 2.690547 2.424742 3.414538 4.116162 4.876300 4.907493 5.571853 4.860969 4.063619 0.000000 2.136182 5.298621 3.310282 5.160990 4.129825 2.725155 4.919469 5.123971 4.422989 4.520616 1.111648 2.489400 4.717066 5.955862 5.407287 6.095209 5.000886 4.120644 4.315123 5.525687 3.205254 6.087991 0.000000 2.137102 4.053949 2.711415 4.266158 4.190559 2.795095 4.429776 5.279617 4.893657 3.505604 1.108014 3.163598 4.153271 5.534159 5.297060 6.243270 5.491689 4.551290 5.163105 5.908594 2.618724 5.029868 1.810476 0.000000 2.058717 5.564508 3.962473 5.132760 4.487167 3.373687 4.796637 5.828193 4.611231 4.778961 1.101077 3.659542 4.208809 5.815264 6.160115 6.657054 5.983405 3.932220 4.827967 5.613400 4.132181 5.917601 1.804385 1.801127 0.000000 C7H14N2O2 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 0 144.08709999999996 AuxInfo=1/0/N:8,9,11,7,6,10,5,4,3,2,1/E:(1,2)/CRV:6.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s4s5;s5;s5;s2s3s4;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3095141 1.0752130 0.7419399 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= 4465 NPrTT= 22428 LenC2= 4332 LenP2D= 15359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.58D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.159565832489 -534.091838085111 0.067727747378 -534.330225202318 -0.238387117207 -534.325960061065 0.004265141253 -534.391014541906 -0.065054480841 -534.432898111821 -0.041883569915 -534.433306191748 -0.000408079928 -534.433371527290 -0.000065335542 -534.433380019155 -0.000008491865 -534.433411681846 -0.000031662691 -534.433411922263 -0.000000240416 -534.433411908368 0.000000013895 -534.433412071927 -0.000000163559 -534.433412085782 -0.000000013855 -534.433412085950 -0.000000000168 -534.433412085975 -0.000000000025 -534.433412085976 -0.000000000001 -534.433412086 17 5.318765460234e+02 -2.627654663144e+03 8.715521406959e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.20D+02 5.67D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 5.57D+01 2.32D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 2.25D-01 6.38D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 1.57D-04 1.49D-03. 37 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 1.37D-08 1.50D-05. 4 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 6.70D-13 7.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.068 -0.855 94.612 -1.585 4.720 80.478 177.068 -2.893 140.351 -8.186 14.346 135.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT867.200S 2017-06-17T19:32:16.000+02:00 -18.76588 -18.71343 -14.01618 -14.01404 -10.01410 -9.99136 -9.94002 -9.93643 -9.92943 -9.88888 -9.88659 -0.95209 -0.93390 -0.85085 -0.81745 -0.74509 -0.64838 -0.63144 -0.62216 -0.59405 -0.56989 -0.48766 -0.46939 -0.45757 -0.44774 -0.43154 -0.42264 -0.40256 -0.38477 -0.37565 -0.36136 -0.35023 -0.34404 -0.33615 -0.33245 -0.30828 -0.30472 -0.29361 -0.27286 -0.22506 -0.21099 -0.20068 -0.19768 0.01116 0.04713 0.05886 0.07953 0.08598 0.10090 0.10955 0.11288 0.11783 0.12547 0.13302 0.13858 0.15355 0.16084 0.16978 0.17258 0.17612 0.18393 0.19501 0.20579 0.21027 0.21515 0.21973 0.23894 0.24593 0.26157 0.26400 0.28308 0.28715 0.29682 0.31214 0.32262 0.33222 0.34591 0.36069 0.38306 0.39232 0.40211 0.40549 0.41572 0.43453 0.45251 0.49018 0.49604 0.51163 0.55264 0.56115 0.59464 0.61746 0.63657 0.69019 0.72782 0.75269 0.79559 0.83105 0.83307 0.83721 0.84685 0.85619 0.88607 0.90361 0.95351 0.96468 0.97793 0.98803 1.03313 1.05010 1.05903 1.08078 1.10255 1.11041 1.14937 1.15352 1.16052 1.17491 1.19064 1.24645 1.27275 1.29383 1.36412 1.44920 1.46351 1.66602 1.76347 22.38746 22.46872 22.52878 22.59501 22.62370 22.65097 22.67058 31.47457 31.48827 41.54497 41.56618 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 O O N N C C C C C C C H H H H H H H H H H H H H H -0.276975 -0.304047 -0.367386 -0.363491 0.248102 -0.084033 -0.405882 -0.718287 -0.720417 0.169896 -0.514223 0.231486 0.248249 0.215164 0.249793 0.212804 0.208447 0.255123 0.205763 0.202240 0.324618 0.324939 0.197752 0.223048 0.237318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.276975 -0.304047 -0.042769 -0.038552 0.248102 0.147453 0.057530 -0.047243 -0.057292 0.169896 0.143895 0.00000 1.54040837e+00 1.43678287e-02 1.50797993e-01 1.05068342e+02 -8.54815121e-01 9.46117987e+01 -1.58461573e+00 4.72019165e+00 8.04784481e+01 -14.9978 -12.7769 -0.0008 0.0003 0.0006 8.7115 69.6468 99.7801 111.4427 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 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 69.6127 99.7710 111.4053 170.7011 188.2324 200.7396 212.8029 219.3859 272.0338 312.0350 336.1988 354.5804 418.7828 459.7487 475.9209 501.4275 520.2321 576.3233 617.0991 708.1713 720.6787 801.4532 852.0370 881.3089 907.4146 942.6557 948.6423 1002.2577 1016.5532 1027.4499 1059.9321 1110.6532 1133.7129 1143.1355 1182.6316 1202.4795 1228.6349 1265.1872 1288.8888 1318.2146 1339.5806 1379.9272 1393.2586 1409.9232 1410.9943 1425.9860 1437.1430 1458.4579 1461.9849 1468.8651 1479.0159 1480.0041 1485.8318 1495.3962 1660.6747 2932.8396 2949.8636 2972.6324 2980.9723 2984.9553 3020.1318 3036.8239 3066.7862 3073.4076 3098.5013 3106.3512 3108.0721 3574.5917 3579.3025 3.3151 5.0499 2.4652 1.1866 2.1827 1.3954 1.8917 1.3200 2.4325 2.7637 2.7378 3.2703 4.0766 3.6081 3.0732 2.2626 1.6696 1.1132 5.4414 4.5922 8.3335 5.5128 3.6059 2.4469 2.0499 2.1978 1.3773 1.5686 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