Gaussian 09 GINC-KIMIK2064 CBGUSER 000216787 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:9,7,8,11,5,6,10,4,3,2,1/E:(2,3)/CRV:7.3,10.2/rA:27ON2NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s4;s6;s1s2s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16202.inp" -scrdir="/scratch/" chk=000216787.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000216787 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 6 10 4 10 10 11 24 5 7 8 6 12 13 9 14 15 16 17 18 19 20 21 22 23 25 26 27 1.4709 1.4001 1.4831 1.2957 1.4156 1.4842 1.026 1.5583 1.54 1.538 1.5281 1.1073 1.1033 1.5194 1.1131 1.0926 1.0945 1.0987 1.0925 1.0985 1.0956 1.095 1.0979 1.099 1.1022 1.1087 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 4 10 10 11 2 2 2 5 5 7 4 4 4 6 6 12 1 1 1 5 5 9 4 4 4 15 15 16 4 4 4 18 18 19 6 6 6 21 21 22 1 1 2 3 3 3 25 25 26 1 2 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 11 11 11 11 11 11 10 10 11 24 24 5 7 8 7 8 8 6 12 13 12 13 13 5 9 14 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 3 3 25 26 27 26 27 27 115.9346 121.1513 116.3222 113.0848 113.4658 110.9833 108.4412 107.0319 110.4066 109.6011 110.3163 111.1787 109.3028 110.3615 109.9063 110.3547 105.5823 110.1285 103.2419 105.0525 113.8063 111.8223 112.0601 111.689 111.9888 110.374 108.3209 107.7451 106.4931 111.6685 110.4378 111.6256 108.0864 108.4741 106.3376 111.5475 111.6581 110.7579 108.1002 108.1309 106.4341 126.9617 106.5517 126.4276 108.3972 109.7176 113.8565 107.7506 109.3439 107.6101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 10 6 6 10 10 10 4 4 11 11 24 24 10 10 10 24 24 24 2 2 2 7 7 7 8 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 4 4 4 12 12 12 13 13 13 1 1 1 5 5 5 14 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 10 10 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 9 14 2 3 5 7 8 1 3 1 2 1 2 25 26 27 25 26 27 6 12 13 6 12 13 6 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 9 14 1 9 14 1 9 14 21 22 23 21 22 23 21 22 23 39.2696 161.1327 -81.2973 -13.7689 163.5651 -19.3765 102.0597 -138.932 3.3333 -173.4901 152.6172 -30.0303 18.686 -163.9615 166.8963 49.4762 -71.181 -59.3432 -176.7633 62.5796 44.8616 -76.6451 167.6598 -75.4145 163.0787 47.3837 162.8688 41.362 -74.333 173.9952 -64.3077 54.1537 -64.2147 57.4824 175.9439 57.0783 178.7754 -62.7632 -178.4357 -58.1339 59.9431 61.1234 -178.5748 -60.4978 -60.6474 59.6544 177.7314 -55.0522 -170.415 61.3525 66.1014 -49.2614 -177.4938 -177.8543 66.7829 -61.4496 175.8443 -63.0781 55.3494 -64.8005 56.2771 174.7046 63.3101 -175.6123 -57.1848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4688 LenP2D= 16238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.40D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00263 0.00328 0.00506 0.00519 0.00588 0.00925 0.01414 0.01855 0.03530 0.03968 0.04301 0.04619 0.04785 0.05100 0.05379 0.05479 0.05572 0.05640 0.05668 0.05736 0.05758 0.07052 0.07396 0.07732 0.08113 0.08313 0.09739 0.14591 0.15549 0.15810 0.15848 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16028 0.16058 0.16113 0.16235 0.16702 0.17783 0.19195 0.22221 0.24586 0.26292 0.27370 0.28522 0.28834 0.29088 0.30722 0.32269 0.32577 0.32836 0.32935 0.33288 0.33372 0.33483 0.33611 0.33809 0.33836 0.33879 0.34030 0.34227 0.34300 0.34393 0.34541 0.35101 0.37492 0.40524 0.43858 0.44609 0.65649 RFO step: Lambda=-3.49205250D-07. 1 2 3 0.00155501 0.00000305 0.00000000 0.00001667 0.00001661 0.00001661 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.82382 2.70136 2.81975 2.46258 2.61469 2.76194 1.92445 2.94748 2.93496 2.92410 2.90743 2.09404 2.09113 2.88718 2.09706 2.09082 2.08847 2.08592 2.09066 2.08623 2.08739 2.08846 2.08667 2.08587 2.08676 2.08259 2.09648 1.99528 2.10243 2.13186 2.03292 2.11148 1.94441 1.89003 1.86857 1.93909 1.91524 1.90472 1.94804 1.90803 1.92537 1.88947 1.90997 1.88139 1.90924 1.84704 1.86314 1.99494 1.92142 1.92216 1.93559 1.94870 1.90903 1.89621 1.89578 1.87691 1.93851 1.91543 1.92797 1.89947 1.89888 1.88244 1.92391 1.92904 1.93048 1.89561 1.89315 1.89069 2.23538 1.89022 2.15758 1.91739 1.89483 1.96498 1.90755 1.89914 1.87899 0.70091 2.85798 -1.37763 -0.20885 2.93840 -0.27655 1.86095 -2.37059 -0.01837 3.11678 3.03562 -0.10063 0.01908 -3.11717 2.64435 0.55928 -1.51934 -0.62784 -2.71291 1.49165 0.78102 -1.30881 2.90842 -1.32799 2.86536 0.79941 2.84727 0.75743 -1.30851 3.00370 -1.16207 0.91319 -1.13875 0.97866 3.05392 0.97536 3.09278 -1.11515 -3.12414 -1.02303 1.05035 1.04643 -3.13565 -1.06227 -1.08215 1.01896 3.09233 -0.99652 -3.06364 1.04558 1.10423 -0.96289 -3.13685 -3.13278 1.08328 -1.09068 3.06601 -1.12144 0.97241 -1.11507 0.98067 3.07452 1.05850 -3.12895 -1.03510 0.00005 -0.00006 -0.00006 -0.00001 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00008 0.00005 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00006 0.00002 0.00004 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00002 -0.00002 0.00001 -0.00005 0.00000 0.00004 -0.00005 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00003 0.00000 0.00003 0.00002 0.00003 0.00001 0.00004 -0.00005 -0.00001 -0.00007 -0.00005 0.00003 0.00003 0.00007 0.00003 0.00002 0.00003 0.00003 0.00000 0.00005 -0.00001 0.00003 -0.00009 -0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00009 -0.00020 -0.00011 -0.00019 0.00025 0.00023 0.00013 0.00024 -0.00002 -0.00017 0.00000 0.00002 0.00006 0.00007 -0.00001 0.00010 0.00005 0.00005 0.00005 0.00007 0.00006 0.00001 0.00008 0.00005 0.00000 -0.00003 -0.00004 0.00004 0.00011 0.00005 -0.00028 -0.00008 0.00007 -0.00002 0.00009 -0.00010 -0.00008 0.00004 0.00007 0.00007 -0.00010 -0.00003 0.00008 -0.00010 -0.00001 0.00007 0.00013 -0.00001 -0.00014 -0.00003 0.00007 -0.00004 0.00015 -0.00002 -0.00007 -0.00009 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00010 -0.00004 -0.00001 0.00004 0.00000 -0.00009 0.00003 0.00000 -0.00003 -0.00007 -0.00004 -0.00018 -0.00012 0.00010 0.00031 0.00011 0.00014 0.00020 0.00030 0.00006 0.00118 0.00109 0.00118 -0.00101 -0.00073 -0.00090 -0.00113 -0.00119 -0.00142 -0.00019 0.00002 -0.00024 0.00010 0.00031 0.00006 -0.00082 -0.00088 -0.00073 -0.00077 -0.00083 -0.00068 -0.00071 -0.00077 -0.00063 0.00031 0.00031 0.00027 0.00032 0.00031 0.00027 0.00019 0.00019 0.00014 0.00016 0.00013 0.00012 0.00007 0.00004 0.00002 0.00021 0.00018 0.00017 0.00023 0.00015 0.00031 0.00035 0.00027 0.00043 0.00025 0.00017 0.00033 0.00028 0.00037 0.00022 0.00032 0.00041 0.00025 0.00010 0.00019 0.00004 0.00000 -0.00011 -0.00013 0.00004 -0.00013 -0.00009 -0.00015 0.00007 -0.00008 0.00036 0.00009 0.00001 -0.00008 -0.00002 0.00011 0.00003 0.00012 0.00001 0.00007 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00010 -0.00004 -0.00042 0.00017 -0.00011 -0.00009 0.00026 0.00013 -0.00044 0.00050 -0.00065 0.00017 0.00032 -0.00054 0.00024 -0.00026 0.00033 -0.00010 0.00038 -0.00037 0.00014 0.00025 0.00001 -0.00002 0.00000 -0.00011 -0.00025 0.00002 0.00004 0.00012 0.00020 -0.00001 0.00013 0.00009 -0.00010 -0.00016 0.00004 -0.00027 -0.00020 0.00004 0.00011 0.00014 0.00020 -0.00017 0.00025 -0.00007 -0.00002 -0.00035 -0.00021 0.00012 0.00011 0.00035 0.00187 0.00175 0.00195 0.00067 -0.00018 0.00303 0.00201 0.00242 -0.00335 -0.00237 -0.00015 -0.00096 -0.00071 -0.00152 -0.00097 -0.00090 -0.00098 -0.00041 -0.00034 -0.00042 -0.00074 -0.00097 -0.00142 0.00018 -0.00005 -0.00050 0.00007 -0.00015 -0.00060 -0.00081 -0.00101 -0.00091 -0.00135 -0.00156 -0.00145 -0.00134 -0.00154 -0.00144 -0.00027 -0.00031 -0.00012 -0.00083 -0.00087 -0.00068 -0.00035 -0.00039 -0.00020 -0.00166 -0.00159 -0.00159 -0.00149 -0.00141 -0.00141 -0.00091 -0.00083 -0.00083 0.00110 0.00093 0.00107 0.00074 0.00057 0.00072 0.00072 0.00055 0.00070 -0.00009 -0.00031 -0.00024 -0.00015 0.00012 0.00014 -0.00002 0.00031 -0.00009 0.00019 0.00009 0.00003 -0.00002 0.00005 0.00009 0.00013 0.00017 0.00007 0.00012 0.00006 0.00008 0.00004 0.00005 0.00006 0.00002 -0.00013 -0.00007 -0.00039 0.00027 0.00006 -0.00026 0.00029 0.00020 -0.00046 0.00060 -0.00074 0.00010 0.00037 -0.00047 0.00031 -0.00036 0.00030 -0.00002 0.00027 -0.00038 0.00022 0.00039 0.00000 -0.00015 -0.00003 -0.00004 -0.00029 0.00016 0.00002 0.00005 0.00011 0.00000 0.00011 0.00010 -0.00011 -0.00014 0.00004 -0.00017 -0.00024 0.00003 0.00015 0.00014 0.00010 -0.00014 0.00025 -0.00010 -0.00009 -0.00039 -0.00039 0.00001 0.00021 0.00067 0.00198 0.00189 0.00215 0.00098 -0.00013 0.00421 0.00309 0.00360 -0.00436 -0.00310 -0.00105 -0.00209 -0.00190 -0.00294 -0.00116 -0.00088 -0.00121 -0.00031 -0.00003 -0.00037 -0.00156 -0.00185 -0.00215 -0.00059 -0.00088 -0.00118 -0.00064 -0.00092 -0.00123 -0.00050 -0.00070 -0.00064 -0.00104 -0.00124 -0.00118 -0.00115 -0.00135 -0.00129 -0.00011 -0.00018 0.00000 -0.00076 -0.00083 -0.00066 -0.00014 -0.00021 -0.00003 -0.00143 -0.00144 -0.00128 -0.00114 -0.00115 -0.00099 -0.00065 -0.00066 -0.00050 0.00138 0.00130 0.00129 0.00105 0.00097 0.00097 0.00082 0.00074 0.00074 2.82374 2.70105 2.81951 2.46243 2.61480 2.76209 1.92442 2.94780 2.93486 2.92429 2.90752 2.09407 2.09110 2.88723 2.09715 2.09094 2.08864 2.08599 2.09077 2.08629 2.08747 2.08850 2.08672 2.08594 2.08678 2.08246 2.09641 1.99489 2.10270 2.13192 2.03267 2.11178 1.94460 1.88956 1.86917 1.93835 1.91533 1.90509 1.94758 1.90834 1.92501 1.88977 1.90996 1.88167 1.90886 1.84726 1.86352 1.99493 1.92126 1.92214 1.93555 1.94841 1.90919 1.89622 1.89583 1.87702 1.93851 1.91554 1.92807 1.89936 1.89874 1.88248 1.92374 1.92879 1.93052 1.89576 1.89329 1.89079 2.23523 1.89047 2.15747 1.91730 1.89444 1.96459 1.90755 1.89935 1.87966 0.70289 2.85988 -1.37548 -0.20787 2.93827 -0.27234 1.86404 -2.36699 -0.02272 3.11368 3.03457 -0.10272 0.01719 -3.12010 2.64319 0.55840 -1.52056 -0.62815 -2.71294 1.49128 0.77946 -1.31066 2.90627 -1.32858 2.86448 0.79823 2.84663 0.75651 -1.30974 3.00320 -1.16278 0.91255 -1.13978 0.97742 3.05274 0.97422 3.09142 -1.11644 -3.12425 -1.02320 1.05034 1.04566 -3.13648 -1.06293 -1.08229 1.01875 3.09230 -0.99795 -3.06508 1.04430 1.10309 -0.96404 -3.13784 -3.13344 1.08262 -1.09118 3.06739 -1.12014 0.97371 -1.11401 0.98164 3.07549 1.05932 -3.12821 -1.03436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000027 0.007490 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.752226e-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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 6 10 4 10 10 11 24 5 7 8 6 12 13 9 14 15 16 17 18 19 20 21 22 23 25 26 27 1.4943 1.4295 1.4921 1.3031 1.3836 1.4616 1.0184 1.5597 1.5531 1.5474 1.5385 1.1081 1.1066 1.5278 1.1097 1.1064 1.1052 1.1038 1.1063 1.104 1.1046 1.1052 1.1042 1.1038 1.1043 1.1021 1.1094 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 6 4 10 10 11 2 2 2 5 5 7 4 4 4 6 6 12 1 1 1 5 5 9 4 4 4 15 15 16 4 4 4 18 18 19 6 6 6 21 21 22 1 1 2 3 3 3 25 25 26 1 2 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 11 11 11 11 11 11 10 10 11 24 24 5 7 8 7 8 8 6 12 13 12 13 13 5 9 14 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 3 3 25 26 27 26 27 27 114.3211 120.4601 122.1466 116.478 120.979 111.4062 108.2906 107.0612 111.1017 109.7349 109.1326 111.6146 109.3221 110.3157 108.2586 109.4334 107.7959 109.3911 105.8277 106.7499 114.3015 110.0891 110.1318 110.9012 111.6522 109.3791 108.6446 108.62 107.5388 111.0685 109.746 110.4644 108.8316 108.7979 107.8561 110.2317 110.5256 110.6084 108.6105 108.4696 108.3287 128.0776 108.3016 123.62 109.8582 108.5658 112.5852 109.2943 108.8126 107.6584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 10 6 6 10 10 10 4 4 11 11 24 24 10 10 10 24 24 24 2 2 2 7 7 7 8 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 4 4 4 12 12 12 13 13 13 1 1 1 5 5 5 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 10 10 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 5 9 14 2 3 5 7 8 1 3 1 2 1 2 25 26 27 25 26 27 6 12 13 6 12 13 6 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 9 14 1 9 14 1 9 14 21 22 23 21 22 23 21 22 40.1592 163.7505 -78.9323 -11.966 168.3578 -15.8452 106.6246 -135.825 -1.0524 178.5784 173.928 -5.7659 1.0935 -178.6004 151.5104 32.0446 -87.0519 -35.9724 -155.4382 85.4653 44.7493 -74.9895 166.6404 -76.088 164.1732 45.8031 163.1366 43.3978 -74.9722 172.0993 -66.5819 52.3217 -65.2454 56.0733 174.977 55.8843 177.203 -63.8933 -179.0 -58.6151 60.1804 59.9558 -179.6593 -60.8638 -62.0027 58.3822 177.1776 -57.0965 -175.5338 59.9073 63.2677 -55.1695 -179.7284 -179.4952 62.0675 -62.4914 175.6695 -64.2537 55.7153 -63.8888 56.188 176.157 60.6474 -179.2758 -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 = -0.0001|-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 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 0 140.09839999999997 AuxInfo=1/0/N:9,7,8,11,5,6,10,4,3,2,1/E:(2,3)/CRV:7.3,10.2/rA:27ON2NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s4;s6;s1s2s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412596 0.000000 2.256854 2.421015 0.000000 2.909483 1.483094 3.769834 0.000000 2.458777 2.506563 4.161982 1.558252 0.000000 1.470940 2.850898 3.608405 2.546286 1.528055 0.000000 3.752749 2.452791 4.520878 1.540009 2.544257 3.175806 0.000000 4.184962 2.429284 4.773610 1.538046 2.530168 3.869449 2.526259 0.000000 2.344371 4.239635 4.585845 3.916657 2.552994 1.519387 4.598247 5.039006 0.000000 1.400054 1.295729 1.415627 2.422119 2.766599 2.434162 3.318625 3.554060 3.634272 0.000000 3.585422 2.922122 1.484221 4.395328 5.090763 4.866767 5.211157 5.013366 5.887668 2.463788 0.000000 2.764131 2.893069 4.374570 2.189715 1.107256 2.170974 3.481247 2.621696 2.733023 3.076840 5.154767 0.000000 3.417497 3.450013 5.214992 2.200392 1.103278 2.173700 2.697665 2.898627 2.871378 3.816714 6.159360 1.760552 0.000000 2.062315 3.160445 3.883881 2.830792 2.199669 1.113120 2.887200 4.303279 2.194988 2.821185 5.202765 3.110996 2.554296 0.000000 4.542649 3.416693 5.556892 2.192984 2.838939 3.675541 1.092628 2.767495 4.920236 4.287894 6.257366 3.743530 2.552751 3.380277 0.000000 3.452669 2.760916 4.326648 2.198094 2.790174 2.866824 1.094453 3.493782 4.263820 3.239630 5.240779 3.850986 2.967275 2.232268 1.772980 0.000000 4.419284 2.657671 4.672948 2.181057 3.503612 4.110611 1.098733 2.795721 5.587874 3.677332 5.109704 4.332267 3.745888 3.796743 1.769983 1.757222 0.000000 4.889499 3.400653 5.760668 2.190857 2.796121 4.272894 2.794668 1.092454 5.304345 4.465625 6.089812 2.902503 2.737321 4.651973 2.589776 3.800899 3.177357 0.000000 4.825455 2.660853 4.960785 2.179973 3.494377 4.692169 2.770698 1.098515 5.976345 3.926480 4.943677 3.664064 3.885358 4.993768 3.096028 3.787564 2.589049 1.773505 0.000000 4.215781 2.692168 4.735815 2.192677 2.791710 4.091746 3.492189 1.095559 5.071870 3.618480 4.847428 2.435914 3.315756 4.756605 3.794358 4.355465 3.790661 1.775447 1.756148 0.000000 3.331218 4.952323 5.587350 4.333907 2.867486 2.174766 4.820696 5.367827 1.094987 4.535528 6.881057 3.116636 2.752220 2.575161 4.906889 4.496339 5.885390 5.416155 6.356398 5.493145 0.000000 2.623484 4.436451 4.709621 4.195241 2.805394 2.178318 5.166386 5.078044 1.097850 3.822122 5.868116 2.530032 3.232599 3.113254 5.500305 5.011021 6.119326 5.372177 6.057109 4.875808 1.775170 0.000000 2.544949 4.781472 4.608920 4.700654 3.500126 2.167944 5.265660 5.942192 1.099004 3.938546 6.005666 3.735553 3.878618 2.527058 5.683983 4.748139 6.194889 6.292155 6.809342 5.983424 1.776450 1.759482 0.000000 2.281694 3.250141 1.025998 4.464649 4.540522 3.745568 5.279088 5.506377 4.406939 2.048328 2.113848 4.649613 5.587715 4.100901 6.268566 4.990419 5.557690 6.449967 5.816759 5.367162 5.471100 4.447778 4.242825 0.000000 4.351425 3.931312 2.109570 5.412359 6.088585 5.704270 6.095014 6.084324 6.657484 3.367382 1.102179 6.191340 7.151883 5.944206 7.168304 6.012777 5.926425 7.159852 5.956929 5.944109 7.679614 6.671137 6.626538 2.448710 0.000000 4.010736 2.640262 2.131300 4.073659 5.076744 5.083825 4.727733 4.547332 6.296016 2.675528 1.108682 5.242991 6.076503 5.315834 5.766007 4.882884 4.424563 5.625581 4.264933 4.523223 7.203315 6.359860 6.534387 3.012456 1.785796 0.000000 3.894439 3.267560 2.176314 4.636325 5.218115 5.155328 5.695990 5.005167 6.036570 2.887642 1.100821 5.046879 6.304654 5.691734 6.674083 5.865583 5.662869 6.077736 4.990714 4.603883 7.040142 5.816533 6.237340 2.548114 1.797328 1.783102 0.000000 1.2529961 0.9713541 0.6386378 -9.93530 -9.91050 -9.89363 -9.88571 -9.87340 -9.86921 -0.97972 -0.84294 -0.80977 -0.73047 -0.68593 -0.62324 -0.62153 -0.61407 -0.55219 -0.53904 -0.47637 -0.46871 -0.43525 -0.40936 -0.39626 -0.39448 -0.38398 -0.37345 -0.35951 -0.34585 -0.34322 -0.33534 -0.32946 -0.31993 -0.31510 -0.30990 -0.29467 -0.28297 -0.27582 -0.21809 -0.18734 -0.17862 0.01430 0.06266 0.07893 0.09388 0.09629 0.10712 0.11642 0.12409 0.13248 0.14018 0.14623 0.14750 0.15018 0.16708 0.17221 0.17699 0.18349 0.19045 0.19833 0.20204 0.20431 0.21378 0.21712 0.22946 0.23224 0.24835 0.25602 0.25793 0.27419 0.27618 0.29030 0.29806 0.31682 0.32444 0.33306 0.33904 0.34946 0.37002 0.37435 0.38842 0.39757 0.40372 0.42467 0.43679 0.45546 0.46850 0.50407 0.51387 0.53232 0.54161 0.55338 0.57843 0.62032 0.67804 0.70824 0.72680 0.75782 0.77991 0.82218 0.85440 0.88223 0.90684 0.91750 0.92836 0.95254 0.96733 0.97901 0.99328 1.03985 1.06535 1.08376 1.08615 1.09248 1.10088 1.11336 1.12794 1.14895 1.15288 1.18343 1.19074 1.25628 1.26550 1.28461 1.29744 1.38577 1.45372 1.54204 1.78122 22.40831 22.49251 22.56329 22.57273 22.64098 22.65550 22.66217 22.67844 31.50333 31.59162 41.55580 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 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-0.49358 -0.52760 -1.35599 -0.30703 0.38338 -0.31559 0.53448 -0.29445 -0.15101 -0.31302 -0.72723 -0.59062 -0.70505 -0.95175 0.74585 0.45731 -1.00489 0.15876 -0.55243 0.33190 -0.78959 0.46355 0.06591 0.12709 0.00545 -0.10655 -0.29301 -0.41845 -0.19822 -0.01116 -0.04467 -0.18010 0.01420 -0.00677 -0.00406 -0.00160 0.01202 0.03442 -0.02299 -0.01103 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 N 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 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 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 N 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 1.13233 0.85935 0.94616 0.88989 1.00984 1.13042 1.29998 0.20613 0.33267 0.47729 1.15962 0.83051 0.86514 0.73867 0.97577 1.02961 0.95835 0.10957 0.11600 0.32084 1.15929 0.83104 0.83248 0.75697 0.91980 0.95915 1.19013 0.10140 0.13042 0.48233 1.17442 0.81401 0.73545 0.47959 0.78019 0.87753 0.88498 -0.00413 -0.00146 0.01522 1.17426 0.81416 0.72296 0.63992 0.90643 0.86946 0.90433 0.22633 0.05942 0.16299 1.17445 0.81403 0.74716 0.53276 0.68149 0.91857 0.94474 0.00075 0.04372 0.14673 1.17424 0.81424 0.72859 0.68013 0.92090 0.92553 0.87353 0.22436 0.24280 0.14838 1.17424 0.81422 0.72865 0.68417 0.92412 0.89327 0.90084 0.22162 0.19256 0.20559 1.17421 0.81426 0.72731 0.68761 0.92291 0.88651 0.92191 0.21557 0.16592 0.22135 1.17447 0.81436 0.78977 0.22674 0.83873 0.84716 0.82297 -0.04434 0.16069 0.19164 1.17426 0.81443 0.73262 0.69708 0.85457 0.89950 0.92847 0.15495 0.18580 0.19993 0.51113 0.26702 0.51254 0.27677 0.51605 0.25601 0.51595 0.27739 0.51710 0.26227 0.51096 0.24883 0.51656 0.28315 0.51160 0.25490 0.51447 0.26181 0.51289 0.27393 0.51115 0.26026 0.51081 0.25203 0.49651 0.20705 0.51387 0.26569 0.50483 0.22826 0.51479 0.26851 1.0960 1.1136 -0.8201 1.7646 -59.7436 -68.6001 -69.0676 -1.5753 2.9049 -0.5970 6.0602 -2.7963 -3.2639 -1.5753 2.9049 -0.5970 -29.1245 12.2216 -8.4408 -2.5676 10.4370 -7.3714 0.7693 3.3419 -0.4709 2.0791 -1220.4693 -1010.4989 -278.8634 -10.2832 12.0245 3.3349 6.3074 4.7109 10.1769 -375.5350 -284.0198 -220.8218 -0.1237 0.6468 8.4372 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 0 140.09839999999997 AuxInfo=1/0/N:9,7,8,11,5,6,10,4,3,2,1/E:(2,3)/CRV:7.3,10.2/rA:27ON2NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s4;s6;s1s2s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.457512 0.000000 2.280371 2.368390 0.000000 2.945660 1.492146 3.732184 0.000000 2.475217 2.521539 4.124430 1.559740 0.000000 1.494303 2.878906 3.637481 2.562781 1.538545 0.000000 3.832734 2.468455 4.569416 1.553112 2.566949 3.218925 0.000000 4.219007 2.444521 4.692454 1.547369 2.541075 3.895098 2.526234 0.000000 2.410930 4.313601 4.684475 3.947833 2.576069 1.527829 4.619022 5.088458 0.000000 1.429497 1.303142 1.383632 2.428196 2.764335 2.456809 3.369677 3.553682 3.712509 0.000000 3.677855 2.889209 1.461558 4.379303 5.138408 4.930217 5.137473 5.019368 6.077921 2.490507 0.000000 2.726351 2.894258 4.257868 2.191914 1.108120 2.159481 3.505204 2.645489 2.774008 3.028522 5.227735 0.000000 3.433818 3.464806 5.191355 2.203586 1.106576 2.173597 2.710243 2.915090 2.845204 3.819919 6.193881 1.789406 0.000000 2.102431 3.150156 3.953453 2.809753 2.184371 1.109717 2.895609 4.292337 2.175505 2.840477 5.191383 3.086395 2.530788 0.000000 4.631986 3.437170 5.607129 2.205084 2.867609 3.734267 1.106412 2.745451 4.939245 4.343247 6.200213 3.774603 2.573586 3.418018 0.000000 3.548435 2.794006 4.445526 2.213640 2.804772 2.903242 1.105169 3.504743 4.261297 3.320696 5.183695 3.866051 2.957014 2.236758 1.796492 0.000000 4.481359 2.643676 4.697246 2.183641 3.517886 4.142802 1.103823 2.787434 5.609016 3.705389 4.960177 4.343642 3.762740 3.799069 1.795122 1.781872 0.000000 4.918071 3.423964 5.695095 2.202070 2.795187 4.286356 2.796303 1.106329 5.318543 4.470715 6.106698 2.923417 2.737953 4.633719 2.556661 3.802515 3.190945 0.000000 4.866106 2.670486 4.888267 2.183442 3.503418 4.715450 2.745187 1.103985 6.026236 3.932504 4.912282 3.689962 3.895532 4.973354 3.046427 3.780941 2.548581 1.797564 0.000000 4.216998 2.694616 4.592866 2.193097 2.792791 4.103105 3.496242 1.104601 5.130730 3.584153 4.890206 2.445245 3.331801 4.736715 3.782481 4.368450 3.781601 1.797686 1.785153 0.000000 3.389166 4.982413 5.665604 4.317625 2.868695 2.173358 4.769268 5.375362 1.105166 4.584982 7.025674 3.173793 2.693860 2.520865 4.850812 4.411048 5.837098 5.384821 6.353372 5.530068 0.000000 2.690523 4.543292 4.811711 4.237398 2.813349 2.176375 5.196702 5.136555 1.104218 3.922191 6.157698 2.554833 3.180088 3.096074 5.511320 5.024435 6.155612 5.380970 6.129490 4.946773 1.794323 0.000000 2.619431 4.858951 4.757041 4.734839 3.524852 2.177107 5.290616 5.995718 1.103797 4.031288 6.210433 3.769832 3.858681 2.517179 5.711208 4.750475 6.219039 6.312122 6.863470 6.045023 1.792395 1.790038 0.000000 2.329685 3.245892 1.018374 4.478555 4.579263 3.806814 5.314462 5.518873 4.573691 2.051339 2.169212 4.655626 5.628926 4.151198 6.322192 5.053039 5.551124 6.472043 5.819239 5.358859 5.623388 4.664487 4.437838 0.000000 4.369806 3.874641 2.109989 5.362274 6.084310 5.691724 5.972511 6.084170 6.770215 3.348079 1.104267 6.223978 7.130152 5.848041 7.063777 5.885812 5.740554 7.164480 5.933887 5.992005 7.746148 6.900910 6.746864 2.438620 0.000000 3.991993 2.537171 2.091978 3.969306 5.017040 5.008682 4.518124 4.524739 6.330904 2.623869 1.102059 5.244584 5.992420 5.136563 5.575142 4.660769 4.150340 5.601321 4.227238 4.578725 7.173529 6.513300 6.570043 2.995459 1.799490 0.000000 4.174443 3.312708 2.147653 4.725089 5.443677 5.423259 5.700881 5.074912 6.482647 3.030316 1.109410 5.317071 6.519056 5.862562 6.698949 5.908008 5.537229 6.173780 4.962282 4.725647 7.447826 6.380057 6.701473 2.736240 1.800087 1.785238 0.000000 1.2430981 0.9596313 0.6265202 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4684 LenP2D= 16200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.55D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.211541395889 -498.252731438654 -0.041190042764 -498.432125883680 -0.179394445026 -497.838279134920 0.593846748760 -498.441423389604 -0.603144254684 -498.507683172295 -0.066259782691 -498.508307719207 -0.000624546912 -498.508371233003 -0.000063513796 -498.508387784492 -0.000016551489 -498.508375825435 0.000011959057 -498.508375737619 0.000000087816 -498.508375935837 -0.000000198218 -498.508375980089 -0.000000044252 -498.508375992380 -0.000000012291 -498.508375992774 -0.000000000394 -498.508375992790 -0.000000000016 -498.508375992808 -0.000000000018 -498.508375993 17 4.962647889284e+02 -2.507281280650e+03 8.395971314722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31193638e-01 4.38107515e-01 -3.22643828e-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 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004298155 0.011051423 -0.001809185 -0.012844895 -0.004910380 0.002805342 0.001077437 -0.018683221 -0.018947453 0.001572404 0.003863302 -0.006251759 0.003221543 -0.005734239 -0.002268786 0.003468295 0.005712341 -0.000199293 -0.004604467 -0.004148191 0.002846088 -0.003734763 -0.003736529 0.001632761 0.004131123 0.006261659 0.002729869 -0.009126093 0.005442178 0.007504860 -0.002620812 -0.004578695 0.014836241 -0.003182110 0.002278092 -0.000021122 0.001898526 0.000341288 0.003087605 0.005225428 -0.000127113 -0.003385410 0.008677637 -0.002227269 -0.001618868 -0.000512565 0.006021554 0.003647366 -0.003026134 -0.002847079 -0.000280625 0.009021271 -0.001483602 -0.000105343 -0.002243322 -0.002498745 0.003163420 -0.001631320 0.004085874 -0.004940865 0.006711891 -0.000455591 0.001437509 -0.001395534 -0.003477101 -0.004226954 -0.001139677 0.002049052 0.003440780 0.004210996 0.000830372 0.004145184 -0.001806174 0.000385304 -0.000728101 0.001840858 0.005521099 -0.000886127 0.001108613 0.001064219 -0.005607136 0.018947453 0.005361356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.515915981420 -498.515973463347 -0.000057481926 -498.515972419279 0.000001044068 -498.515974630008 -0.000002210729 -498.515974732331 -0.000000102323 -498.515974745327 -0.000000012996 -498.515974745627 -0.000000000300 -498.515974745796 -0.000000000168 -498.515974745804 -0.000000000008 -498.515974746 9 4.960104054894e+02 -2.499902804197e+03 8.361485389811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O 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 -18.777665 -14.004436 -13.952151 -9.995645 -9.956095 -9.932915 -9.913787 -9.892718 -9.888586 -9.874116 -9.869891 -0.963190 -0.844754 -0.802205 -0.724746 -0.681291 -0.628735 -0.618490 -0.607105 -0.545512 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2.206645 2.298979 2.167790 2.386136 2.261350 2.116387 2.376644 2.863782 2.826368 2.887155 3.003165 2.757546 2.762480 3.019784 2.981684 3.123872 2.868467 2.862578 2.578639 2.638934 2.583907 2.584660 2.574531 2.600591 2.697457 2.588549 2.705056 2.674000 2.609557 2.829029 2.843080 2.930466 2.959670 3.331250 3.405000 4.070326 5.298007 57.398828 57.415724 57.393284 57.409671 57.389247 57.394938 57.394629 57.376577 80.072135 80.069837 105.844042 4.960104054894D+02 PT874.700S 2017-11-21T23:56:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.284051 -0.104086 -0.362991 0.244210 -0.480259 -0.004410 -0.732700 -0.739271 -0.737543 0.177821 -0.641626 0.221853 0.210689 0.227944 0.206661 0.220626 0.240214 0.200288 0.233495 0.223720 0.213183 0.228586 0.237169 0.296435 0.220444 0.266902 0.216697 0.00000 -9.93292 -9.91379 -9.89272 -9.88859 -9.87412 -9.86989 -0.96319 -0.84475 -0.80220 -0.72475 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22.65169 22.65987 22.67852 31.50102 31.59445 41.55191 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77767 -14.00444 -13.95215 -9.99565 -9.95610 -9.93292 -9.91379 -9.89272 -9.88859 -9.87412 -9.86989 -0.96319 -0.84475 -0.80220 -0.72475 -0.68129 -0.62874 -0.61849 -0.60711 -0.54551 -0.53696 -0.47259 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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 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 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 N 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 1.13239 0.85932 0.94850 0.90028 1.00282 1.11214 1.29969 0.22328 0.34087 0.47908 1.15965 0.83048 0.86657 0.74440 0.97052 1.01209 0.97093 0.12711 0.11453 0.33326 1.15905 0.83133 0.81377 0.70707 0.93546 0.97249 1.22639 0.10242 0.14592 0.49797 1.17444 0.81401 0.73470 0.48801 0.77882 0.87256 0.87850 0.00535 0.00296 0.01307 1.17428 0.81416 0.72323 0.64167 0.90191 0.86547 0.90435 0.21907 0.05595 0.17252 1.17448 0.81404 0.74542 0.53912 0.68053 0.91098 0.93877 0.00454 0.04227 0.14192 1.17428 0.81426 0.72750 0.68802 0.91440 0.91723 0.86830 0.22443 0.23790 0.15080 1.17428 0.81423 0.72783 0.69066 0.91588 0.88789 0.89642 0.21699 0.18905 0.20470 1.17423 0.81429 0.72620 0.69434 0.91089 0.88479 0.92311 0.20245 0.16429 0.22500 1.17449 0.81439 0.78861 0.20795 0.83630 0.84182 0.82423 -0.03488 0.15600 0.18939 1.17425 0.81447 0.73291 0.68834 0.85212 0.88257 0.95138 0.14198 0.15643 0.21935 0.51067 0.26851 0.51143 0.28460 0.51766 0.26606 0.51101 0.28957 0.51305 0.27461 0.50911 0.25544 0.51138 0.29489 0.50965 0.26255 0.51100 0.26921 0.50858 0.28162 0.50874 0.26669 0.50882 0.25759 0.49268 0.19047 0.51271 0.27714 0.50612 0.22697 0.51155 0.26636 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 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.298370 -0.129527 -0.391874 0.237573 -0.472625 0.007947 -0.717112 -0.717925 -0.719586 0.201708 -0.613780 0.220825 0.203969 0.216280 0.199423 0.212339 0.235450 0.193735 0.227797 0.219786 0.209804 0.224576 0.233591 0.316852 0.210148 0.266912 0.222086 0.00000 2.31815377e-01 4.77452733e-01 2.21522701e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5892 1.2136 0.0563 1.3502 -58.0828 -68.9940 -69.0191 -1.5744 0.6602 0.2036 7.2825 -3.6287 -3.6538 -1.5744 0.6602 0.2036 -34.3908 10.6081 0.5234 -3.4880 12.0674 0.9752 -1.2985 3.4758 3.8414 0.8290 -1232.0188 -1029.3592 -273.3152 -34.3315 -5.0396 -16.2857 9.2751 -6.6131 13.8949 -380.4923 -282.4092 -223.4197 5.4873 -1.9472 2.9880 0 -498.5159747 8.067E-9 5.355E-5 5.414387,-2.6978628,-2.7165242,-1.1705171,0.4908112,0.1513976 C01 [X(C8H16N2O1)] 0.2318154 0.4774527 0.0221523 @ -0.000059605 -0.000049594 -0.000004873 0.000045566 0.000021453 0.000248160 -0.000056550 0.000006299 0.000046386 -0.000125544 -0.000029102 -0.000103586 0.000106399 0.000012297 -0.000087618 -0.000021092 0.000013271 0.000067956 -0.000037734 -0.000000796 0.000022816 -0.000027818 -0.000029477 -0.000028388 0.000019053 0.000073980 -0.000004308 0.000059446 0.000074509 -0.000163925 -0.000063023 -0.000150182 -0.000024243 -0.000018447 -0.000003400 -0.000002444 -0.000023382 -0.000013180 0.000046958 0.000020841 -0.000017829 0.000022813 0.000038093 -0.000014180 -0.000009747 -0.000004430 0.000062662 0.000014323 -0.000019951 -0.000012965 -0.000004152 0.000040061 -0.000012636 -0.000008052 0.000002411 -0.000014940 0.000006149 0.000007260 0.000006955 -0.000028298 0.000022437 -0.000040797 0.000018217 -0.000010281 -0.000027276 -0.000008702 0.000000723 -0.000000223 0.000025582 0.000045578 -0.000006720 -0.000021969 0.000013560 0.000022309 0.000005585 0.000026663 0.000077455 -0.000003851 0.000019766 0.000052106 -0.000020789 140.09839999999997 AuxInfo=1/0/N:9,7,8,11,5,6,10,4,3,2,1/E:(2,3)/CRV:7.3,10.2/rA:27ON2NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s4;s6;s1s2s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000216787 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:9,7,8,11,5,6,10,4,3,2,1/E:(2,3)/CRV:7.3,10.2/rA:27ON2NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s4;s6;s1s2s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16702.inp" -scrdir="/scratch/" chk=000216787-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 000216787 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000244 0.000072 0.143538 0.033260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.282121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 669.2278874191 142 328 142 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 27 27 27 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 0 140.09839999999997 AuxInfo=1/0/N:9,7,8,11,5,6,10,4,3,2,1/E:(2,3)/CRV:7.3,10.2/rA:27ON2NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s4;s6;s1s2s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.457512 0.000000 2.280371 2.368390 0.000000 2.945660 1.492146 3.732184 0.000000 2.475217 2.521539 4.124431 1.559740 0.000000 1.494302 2.878906 3.637482 2.562782 1.538545 0.000000 3.832733 2.468456 4.569416 1.553112 2.566949 3.218925 0.000000 4.219007 2.444521 4.692453 1.547369 2.541075 3.895098 2.526234 0.000000 2.410930 4.313601 4.684475 3.947833 2.576069 1.527829 4.619022 5.088458 0.000000 1.429496 1.303142 1.383632 2.428196 2.764335 2.456809 3.369677 3.553682 3.712509 0.000000 3.677855 2.889209 1.461558 4.379303 5.138408 4.930216 5.137473 5.019368 6.077921 2.490507 0.000000 2.726351 2.894258 4.257869 2.191914 1.108120 2.159480 3.505204 2.645490 2.774008 3.028522 5.227735 0.000000 3.433817 3.464806 5.191355 2.203586 1.106576 2.173597 2.710243 2.915090 2.845204 3.819918 6.193880 1.789405 0.000000 2.102431 3.150157 3.953454 2.809754 2.184371 1.109717 2.895610 4.292338 2.175504 2.840477 5.191383 3.086395 2.530788 0.000000 4.631986 3.437171 5.607129 2.205084 2.867608 3.734268 1.106412 2.745451 4.939245 4.343247 6.200212 3.774603 2.573586 3.418018 0.000000 3.548434 2.794006 4.445526 2.213640 2.804773 2.903243 1.105169 3.504744 4.261298 3.320696 5.183695 3.866051 2.957015 2.236759 1.796492 0.000000 4.481357 2.643675 4.697246 2.183641 3.517885 4.142802 1.103822 2.787434 5.609016 3.705388 4.960176 4.343641 3.762740 3.799069 1.795122 1.781871 0.000000 4.918071 3.423965 5.695095 2.202071 2.795187 4.286356 2.796304 1.106329 5.318543 4.470715 6.106698 2.923417 2.737954 4.633720 2.556661 3.802515 3.190945 0.000000 4.866106 2.670487 4.888267 2.183442 3.503418 4.715450 2.745188 1.103985 6.026236 3.932504 4.912281 3.689963 3.895532 4.973355 3.046427 3.780942 2.548581 1.797564 0.000000 4.216998 2.694616 4.592866 2.193096 2.792790 4.103105 3.496242 1.104601 5.130729 3.584154 4.890206 2.445245 3.331801 4.736715 3.782480 4.368450 3.781601 1.797686 1.785153 0.000000 3.389167 4.982413 5.665604 4.317625 2.868696 2.173358 4.769268 5.375362 1.105166 4.584983 7.025674 3.173792 2.693860 2.520865 4.850812 4.411049 5.837098 5.384821 6.353373 5.530068 0.000000 2.690523 4.543291 4.811711 4.237397 2.813349 2.176374 5.196702 5.136555 1.104217 3.922191 6.157697 2.554833 3.180087 3.096073 5.511320 5.024435 6.155611 5.380970 6.129490 4.946773 1.794323 0.000000 2.619432 4.858951 4.757042 4.734840 3.524852 2.177107 5.290616 5.995718 1.103798 4.031288 6.210433 3.769832 3.858681 2.517178 5.711209 4.750475 6.219038 6.312123 6.863470 6.045023 1.792395 1.790038 0.000000 2.329685 3.245891 1.018374 4.478555 4.579263 3.806813 5.314462 5.518873 4.573691 2.051338 2.169212 4.655626 5.628925 4.151198 6.322192 5.053039 5.551123 6.472042 5.819238 5.358858 5.623388 4.664486 4.437838 0.000000 4.369806 3.874642 2.109990 5.362274 6.084310 5.691725 5.972511 6.084170 6.770216 3.348079 1.104268 6.223979 7.130152 5.848042 7.063777 5.885812 5.740554 7.164480 5.933887 5.992005 7.746149 6.900910 6.746865 2.438621 0.000000 3.991993 2.537171 2.091978 3.969307 5.017040 5.008683 4.518124 4.524739 6.330905 2.623870 1.102059 5.244584 5.992420 5.136564 5.575142 4.660769 4.150340 5.601321 4.227238 4.578726 7.173529 6.513300 6.570043 2.995459 1.799489 0.000000 4.174443 3.312708 2.147653 4.725089 5.443677 5.423259 5.700881 5.074911 6.482648 3.030317 1.109410 5.317071 6.519056 5.862562 6.698948 5.908008 5.537229 6.173780 4.962281 4.725647 7.447827 6.380057 6.701473 2.736240 1.800087 1.785238 0.000000 C8H16N2O 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 0 140.09839999999997 AuxInfo=1/0/N:9,7,8,11,5,6,10,4,3,2,1/E:(2,3)/CRV:7.3,10.2/rA:27ON2NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s4;s6;s1s2s3;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2430981 0.9596312 0.6265202 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= 4851 NPrTT= 24150 LenC2= 4684 LenP2D= 16200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.55D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.225122667980 -498.257239261183 -0.032116593203 -498.432477151701 -0.175237890517 -497.732393594557 0.700083557143 -498.434312047907 -0.701918453349 -498.515194370356 -0.080882322450 -498.515865891850 -0.000671521494 -498.515941197619 -0.000075305769 -498.515963837797 -0.000022640178 -498.515977930834 -0.000014093037 -498.515977667564 0.000000263270 -498.515978106423 -0.000000438859 -498.515978142648 -0.000000036225 -498.515978158386 -0.000000015739 -498.515978159257 -0.000000000870 -498.515978159281 -0.000000000024 -498.515978159280 0.000000000001 -498.515978159 17 4.960104083172e+02 -2.499902802660e+03 8.361485287647e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016704. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 1.23D+02 5.42D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 5.72D+01 1.75D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 6.69D-02 3.89D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 1.91D-05 4.46D-04. 35 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 8.71D-10 3.01D-06. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 3.20D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.792 -4.070 111.032 -1.539 -0.566 81.138 183.066 -16.364 186.220 -3.110 -0.242 129.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT949.800S 2017-11-22T00:00:14.000+01:00 -18.77767 -14.00444 -13.95215 -9.99565 -9.95610 -9.93291 -9.91379 -9.89272 -9.88859 -9.87412 -9.86989 -0.96319 -0.84475 -0.80220 -0.72475 -0.68129 -0.62873 -0.61849 -0.60711 -0.54551 -0.53696 -0.47259 -0.47000 -0.43155 -0.40741 -0.39636 -0.38845 -0.38603 -0.37058 -0.35545 -0.34578 -0.33929 -0.33621 -0.33291 -0.31619 -0.31323 -0.30634 -0.29339 -0.27984 -0.27442 -0.21514 -0.18715 -0.17078 0.02456 0.05972 0.07832 0.09030 0.09394 0.10976 0.11439 0.12550 0.13133 0.13631 0.14370 0.14741 0.14849 0.16511 0.17188 0.17387 0.17939 0.18701 0.19586 0.20050 0.20241 0.21232 0.22447 0.22468 0.23022 0.25023 0.25061 0.25574 0.27238 0.27477 0.29328 0.30268 0.32017 0.32241 0.33538 0.33849 0.34995 0.36331 0.37545 0.38699 0.39338 0.40181 0.42265 0.43358 0.45505 0.46129 0.49715 0.51352 0.53154 0.53913 0.56299 0.59116 0.63297 0.65068 0.69823 0.73592 0.76752 0.79534 0.83425 0.85223 0.87808 0.88331 0.92321 0.93405 0.95140 0.96419 0.97087 0.98911 1.03758 1.06238 1.07944 1.08771 1.08976 1.09779 1.11662 1.13299 1.15100 1.16852 1.18854 1.19743 1.26391 1.27111 1.27979 1.30316 1.37771 1.43435 1.54313 1.76819 22.40314 22.49581 22.55826 22.57180 22.63599 22.65169 22.65987 22.67852 31.50102 31.59446 41.55191 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 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.298319 -0.129553 -0.391876 0.237787 -0.472648 0.007838 -0.717217 -0.717951 -0.719556 0.201649 -0.613791 0.220818 0.203963 0.216307 0.199436 0.212356 0.235464 0.193745 0.227799 0.219783 0.209797 0.224570 0.233585 0.316857 0.210149 0.266918 0.222091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.298319 -0.129553 -0.075019 0.237787 -0.047867 0.224145 -0.069962 -0.076625 -0.051603 0.201649 0.085366 0.00000 -2.55365863e-01 -4.64512602e-01 3.50185578e-02 1.21791581e+02 -4.06989795e+00 1.11032498e+02 -1.53922597e+00 -5.66369670e-01 8.11382041e+01 -31.5207 -0.0008 -0.0007 -0.0003 2.9918 7.1195 12.7379 73.1474 91.8620 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.1711 73.1252 91.8566 137.6497 171.8393 178.7531 208.8979 210.3214 237.2408 261.8988 310.9586 323.9641 369.4371 415.5193 419.8986 445.9797 471.4482 486.5397 527.6725 619.8627 656.4039 773.6414 806.2114 837.3959 899.5952 914.4340 926.5002 942.6805 980.5880 992.4341 1038.8009 1079.6164 1085.9358 1123.4073 1144.7043 1155.6130 1176.7175 1191.8968 1225.7160 1232.7071 1271.7965 1293.7953 1328.1088 1359.7926 1369.6305 1386.7671 1391.0557 1426.1636 1438.7508 1453.1566 1456.8109 1461.1905 1465.7288 1469.3350 1476.1055 1484.3005 1486.0611 1510.8805 1672.2034 2957.7697 2973.2714 2975.7104 2979.5160 2985.9897 2989.8906 3049.0889 3049.4304 3070.9387 3078.2647 3086.3518 3089.1744 3091.8832 3095.8064 3104.0404 3600.8456 1.0338 3.5395 3.3956 2.5463 3.0106 3.4079 1.0704 1.0587 1.4150 1.5693 2.4473 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