Gaussian 09 GINC-KIMIK2102 CBGUSER 000151638 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:7,9,6,10,12,8,11,5,4,3,1,2/CRV:7.3,12.1/rA:28OO1ONNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s9;s1s2s8;s3s4;s6;s6;s7;s7;s8;s9;s9;s4;s10;s10;s12;s12;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10425.inp" -scrdir="/scratch/" chk=000151638.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 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 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 11 27 11 12 28 8 12 20 10 25 26 7 8 13 14 9 15 16 11 17 10 18 19 21 22 23 24 1.3559 0.9808 1.2259 1.4233 0.9724 1.4635 1.4556 1.0195 1.458 1.0192 1.0191 1.5347 1.5341 1.0979 1.0984 1.5308 1.0972 1.0965 1.5147 1.0985 1.5287 1.0972 1.0971 1.0956 1.0953 1.0956 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 8 12 10 10 25 7 7 7 8 8 13 6 6 6 9 9 15 4 4 4 6 6 11 7 7 7 10 10 18 5 5 5 9 9 21 1 1 2 3 3 3 4 4 23 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 27 28 12 20 20 25 26 26 8 13 14 13 14 14 9 15 16 15 16 16 6 11 17 11 17 17 10 18 19 18 19 19 9 21 22 21 22 22 2 8 8 4 23 24 23 24 24 111.9134 107.1182 110.79 109.6189 109.1769 109.6894 109.3704 106.273 114.7168 108.6333 108.1956 109.2982 109.2228 106.4513 113.5824 108.7868 109.5622 109.4217 108.525 106.7393 111.3706 107.6624 109.1169 113.0186 107.2797 108.3042 111.0562 109.3864 109.3114 109.9349 109.9216 107.1444 110.3342 109.3378 109.0023 110.2446 110.1216 107.7481 122.6775 114.177 123.1404 110.9647 107.5639 105.8841 110.8736 112.3459 108.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 28 12 12 12 20 20 20 8 8 8 20 20 20 25 25 25 26 26 26 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 4 4 6 6 17 17 7 7 7 18 18 18 19 19 19 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 12 12 12 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 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 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 2 8 4 23 24 6 11 17 6 11 17 3 23 24 3 23 24 9 21 22 9 21 22 9 15 16 9 15 16 9 15 16 4 11 17 4 11 17 4 11 17 10 18 19 10 18 19 10 18 19 1 2 1 2 1 2 5 21 22 5 21 22 5 21 22 0.3222 179.5242 179.076 57.6428 -58.76 175.8527 -59.7262 57.6095 55.2986 179.7197 -62.9446 -179.6786 -60.2083 62.0014 -58.8622 60.6081 -177.1822 -60.6674 60.7416 178.2922 -176.853 -55.4441 62.1065 -177.0667 60.811 -55.5316 60.3077 -61.8146 -178.1572 -54.8701 -176.9924 66.665 179.7102 58.3617 -60.9476 -58.0236 -179.3722 61.3186 58.0721 -63.2764 177.4143 -178.9918 59.4893 -57.5394 -57.2221 -178.741 64.2302 58.8963 -62.6227 -179.6514 115.7675 -65.0347 -120.8111 58.3867 -2.0947 177.1032 -179.6609 59.4703 -59.2901 -58.4635 -179.3324 61.9073 59.2449 -61.624 179.6157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 4931 LenP2D= 16578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.98D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00203 0.00337 0.00377 0.00440 0.00543 0.00659 0.00944 0.01436 0.01860 0.02362 0.02499 0.03470 0.03524 0.03577 0.04423 0.04501 0.04735 0.04829 0.04886 0.04944 0.05035 0.05666 0.06663 0.07313 0.07479 0.08186 0.08269 0.08418 0.09340 0.12006 0.12146 0.12361 0.12572 0.12789 0.13416 0.14707 0.15119 0.16013 0.16191 0.17908 0.18509 0.19462 0.20700 0.21456 0.22173 0.22568 0.23019 0.24608 0.25910 0.28672 0.29019 0.29566 0.29637 0.30682 0.33178 0.33500 0.33907 0.33940 0.33979 0.34006 0.34089 0.34149 0.34213 0.34379 0.34647 0.34761 0.38525 0.40440 0.41800 0.44335 0.44538 0.45202 0.48475 0.51126 0.53322 0.56179 0.91772 RFO step: Lambda=-8.72324777D-08. 1 2 3 0.00151647 0.00000132 0.00000000 0.00000103 0.00000005 0.00000005 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 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 2.67993 1.88307 2.35815 2.79453 1.87985 2.79346 2.74595 1.93875 2.79066 1.93735 1.93559 2.91990 2.91503 2.09070 2.09384 2.91942 2.09921 2.09403 2.91564 2.09161 2.91454 2.09153 2.09982 2.11559 2.09251 2.08111 2.09701 1.90331 1.88393 2.09771 1.99365 2.01482 1.98640 2.00144 1.95306 1.99005 1.92232 1.90595 1.86344 1.90432 1.87404 1.95702 1.91223 1.91404 1.90919 1.90342 1.86567 1.94302 1.92293 1.87173 1.93197 1.91573 1.87629 1.97095 1.92541 1.90758 1.88948 1.90586 1.86125 1.93209 1.98884 1.88379 1.89537 1.89977 1.86103 2.11256 1.94712 2.22193 2.03716 1.80561 1.92471 1.90110 1.87895 1.91358 -0.00809 -3.09349 -1.11781 3.07815 1.03294 2.68974 -1.44315 0.59390 -1.08395 1.06635 3.10340 1.35859 -2.88932 -0.81557 -1.14368 0.89160 2.96534 -1.06617 1.07615 3.13952 2.93674 -1.20413 0.85924 3.08328 0.95997 -1.08267 0.98904 -1.13427 3.10628 -1.06488 3.09500 1.05236 -3.03013 1.10793 -0.96051 -0.90309 -3.04821 1.16654 1.11714 -1.02799 -3.09643 3.13851 1.02160 -1.01954 -1.01963 -3.13654 1.10550 1.01518 -1.10173 3.14031 1.45426 -1.62680 -2.67219 0.52994 -0.57995 2.62218 3.13231 0.93657 -1.08306 -1.01374 3.07370 1.05408 1.00621 -1.18953 3.07402 -0.00005 0.00001 0.00008 0.00004 -0.00009 0.00002 -0.00003 -0.00001 0.00006 0.00003 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00004 -0.00002 -0.00008 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00007 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00004 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00000 -0.00010 0.00010 -0.00002 -0.00003 0.00007 -0.00002 -0.00004 -0.00012 -0.00053 -0.00050 -0.00053 -0.00040 -0.00045 -0.00038 -0.00046 -0.00050 -0.00043 -0.00036 -0.00032 -0.00032 -0.00028 -0.00024 -0.00024 0.00004 0.00004 0.00005 -0.00008 -0.00008 -0.00007 0.00026 0.00027 0.00028 0.00025 0.00026 0.00027 0.00024 0.00025 0.00025 0.00003 0.00006 0.00001 0.00004 0.00007 0.00003 0.00005 0.00008 0.00003 0.00014 0.00015 0.00014 0.00013 0.00014 0.00013 0.00013 0.00014 0.00013 0.00019 0.00010 0.00013 0.00004 0.00014 0.00005 0.00009 0.00005 0.00009 0.00007 0.00003 0.00008 0.00007 0.00003 0.00008 -0.00022 -0.00001 0.00007 0.00014 -0.00008 0.00002 -0.00012 0.00000 0.00018 0.00006 0.00006 -0.00005 0.00013 -0.00002 0.00002 0.00004 0.00002 -0.00003 0.00009 -0.00007 0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00013 -0.00006 0.00003 -0.00018 -0.00005 -0.00008 0.00002 -0.00019 -0.00013 -0.00014 0.00015 -0.00001 0.00007 -0.00015 -0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00007 0.00007 -0.00001 -0.00003 -0.00008 0.00012 0.00003 -0.00002 -0.00003 0.00008 0.00005 -0.00007 -0.00005 0.00000 -0.00003 -0.00007 -0.00008 -0.00002 0.00008 0.00006 0.00005 0.00008 0.00005 -0.00013 0.00006 -0.00014 0.00000 0.00000 0.00006 0.00001 -0.00003 -0.00007 -0.00031 -0.00024 -0.00018 0.00001 -0.00003 -0.00003 -0.00016 -0.00019 -0.00020 -0.00056 -0.00071 -0.00066 -0.00036 -0.00051 -0.00046 -0.00029 -0.00030 -0.00031 0.00023 0.00023 0.00022 -0.00183 -0.00175 -0.00174 -0.00173 -0.00165 -0.00164 -0.00172 -0.00163 -0.00163 -0.00026 -0.00017 -0.00014 -0.00028 -0.00019 -0.00017 -0.00043 -0.00034 -0.00032 -0.00072 -0.00076 -0.00071 -0.00075 -0.00079 -0.00074 -0.00077 -0.00081 -0.00076 0.00060 0.00055 0.00054 0.00049 0.00052 0.00047 -0.00059 -0.00049 -0.00062 -0.00050 -0.00040 -0.00053 -0.00056 -0.00047 -0.00060 -0.00020 -0.00001 0.00006 0.00008 -0.00007 0.00001 -0.00008 0.00001 0.00017 0.00006 0.00006 -0.00004 0.00009 -0.00001 0.00001 0.00004 0.00002 -0.00003 0.00006 -0.00006 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00010 -0.00005 0.00001 -0.00019 -0.00005 -0.00013 0.00003 -0.00014 -0.00010 -0.00011 0.00014 0.00000 0.00007 -0.00015 -0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00007 0.00009 -0.00002 -0.00007 -0.00007 0.00013 0.00002 -0.00002 0.00002 0.00007 0.00004 -0.00004 -0.00004 0.00000 -0.00003 -0.00005 -0.00004 -0.00001 0.00005 0.00003 0.00003 0.00005 0.00009 -0.00013 -0.00004 -0.00004 -0.00002 -0.00003 0.00013 -0.00001 -0.00006 -0.00019 -0.00084 -0.00075 -0.00071 -0.00039 -0.00047 -0.00041 -0.00062 -0.00069 -0.00063 -0.00092 -0.00103 -0.00098 -0.00064 -0.00075 -0.00070 -0.00025 -0.00026 -0.00025 0.00015 0.00015 0.00016 -0.00156 -0.00147 -0.00146 -0.00147 -0.00138 -0.00137 -0.00147 -0.00138 -0.00137 -0.00023 -0.00010 -0.00013 -0.00024 -0.00012 -0.00014 -0.00038 -0.00026 -0.00028 -0.00058 -0.00061 -0.00057 -0.00063 -0.00065 -0.00061 -0.00064 -0.00067 -0.00063 0.00079 0.00065 0.00067 0.00053 0.00066 0.00052 -0.00050 -0.00045 -0.00053 -0.00043 -0.00037 -0.00046 -0.00049 -0.00044 -0.00052 2.67974 1.88306 2.35821 2.79460 1.87978 2.79347 2.74587 1.93876 2.79083 1.93741 1.93565 2.91986 2.91512 2.09069 2.09386 2.91946 2.09923 2.09401 2.91570 2.09155 2.91454 2.09154 2.09983 2.11557 2.09251 2.08102 2.09696 1.90332 1.88375 2.09765 1.99353 2.01486 1.98625 2.00134 1.95295 1.99019 1.92233 1.90602 1.86329 1.90428 1.87400 1.95700 1.91224 1.91405 1.90912 1.90350 1.86565 1.94295 1.92286 1.87185 1.93198 1.91571 1.87632 1.97103 1.92545 1.90754 1.88943 1.90585 1.86121 1.93204 1.98880 1.88378 1.89543 1.89980 1.86106 2.11261 1.94721 2.22179 2.03712 1.80556 1.92469 1.90108 1.87908 1.91357 -0.00815 -3.09367 -1.11865 3.07740 1.03224 2.68934 -1.44362 0.59350 -1.08457 1.06566 3.10277 1.35766 -2.89035 -0.81655 -1.14432 0.89085 2.96465 -1.06642 1.07589 3.13927 2.93690 -1.20398 0.85940 3.08171 0.95850 -1.08413 0.98756 -1.13565 3.10491 -1.06635 3.09362 1.05099 -3.03036 1.10783 -0.96064 -0.90333 -3.04833 1.16639 1.11675 -1.02824 -3.09671 3.13793 1.02099 -1.02011 -1.02025 -3.13719 1.10489 1.01454 -1.10240 3.13968 1.45505 -1.62615 -2.67152 0.53047 -0.57928 2.62271 3.13180 0.93612 -1.08359 -1.01417 3.07333 1.05362 1.00571 -1.18997 3.07350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000019 0.006739 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.484588e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 11 27 11 12 28 8 12 20 10 25 26 7 8 13 14 9 15 16 11 17 10 18 19 21 22 23 24 1.4182 0.9965 1.2479 1.4788 0.9948 1.4782 1.4531 1.0259 1.4768 1.0252 1.0243 1.5451 1.5426 1.1064 1.108 1.5449 1.1109 1.1081 1.5429 1.1068 1.5423 1.1068 1.1112 1.1195 1.1073 1.1013 1.1097 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 8 8 12 10 10 25 7 7 7 8 8 13 6 6 6 9 9 15 4 4 4 6 6 11 7 7 7 10 10 18 5 5 5 9 9 21 1 1 2 3 3 3 4 4 23 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 27 28 12 20 20 25 26 26 8 13 14 13 14 14 9 15 16 15 16 16 6 11 17 11 17 17 10 18 19 18 19 19 9 21 22 21 22 22 2 8 8 4 23 24 23 24 24 109.0515 107.9414 120.1897 114.2279 115.4409 113.8122 114.6742 111.9022 114.0215 110.1411 109.203 106.767 109.1097 107.3744 112.1291 109.5626 109.6664 109.3883 109.0577 106.8952 111.3269 110.1757 107.242 110.6937 109.7634 107.5037 112.9273 110.3177 109.2963 108.2589 109.1975 106.6416 110.7006 113.9523 107.9332 108.5969 108.8487 106.6289 121.0407 111.5616 127.3071 116.7205 103.4537 110.278 108.9253 107.6557 109.64 -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 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 27 27 28 28 28 12 12 12 20 20 20 8 8 8 20 20 20 25 25 25 26 26 26 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 4 4 6 6 17 17 7 7 7 18 18 18 19 19 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:7,9,6,10,12,8,11,5,4,3,1,2/CRV:7.3,12.1/rA:28OO1ONNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s9;s1s2s8;s3s4;s6;s6;s7;s7;s8;s9;s9;s4;s10;s10;s12;s12;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266323 0.000000 4.682173 4.489969 0.000000 3.360832 2.949774 2.372146 0.000000 7.232510 6.891702 9.863027 7.491581 0.000000 3.527226 3.046736 4.847103 2.476177 5.016033 0.000000 3.688723 3.590809 6.204225 3.865224 3.807843 1.534698 0.000000 2.411478 2.413985 3.667017 1.463499 6.357164 1.534075 2.584094 0.000000 5.173040 4.753206 7.411392 5.040094 2.451871 2.564807 1.530757 3.948548 0.000000 5.820827 5.694907 8.710409 6.352676 1.458016 3.909407 2.522207 5.106027 1.528674 0.000000 1.355939 1.225873 4.111138 2.404437 6.724757 2.542628 3.083880 1.514703 4.484145 5.410371 0.000000 3.317196 3.426535 1.423265 1.455635 8.739280 3.770718 4.985432 2.402705 6.306534 7.507636 2.811941 0.000000 4.385124 4.055257 4.950970 2.709487 5.152644 1.097887 2.153451 2.161475 2.800718 4.200538 3.478837 4.040269 0.000000 4.023296 2.857763 4.987821 2.708899 5.107570 1.098395 2.148146 2.160884 2.751873 4.177220 2.812291 4.082081 1.759220 0.000000 3.704666 4.220443 6.398160 4.171473 4.089152 2.154898 1.097159 2.829715 2.159605 2.735804 3.441414 5.120150 2.480470 3.051218 0.000000 3.196860 3.050139 6.404517 4.155900 4.079218 2.164404 1.096542 2.801450 2.147609 2.735095 2.714033 5.122689 3.061540 2.518253 1.760448 0.000000 2.423180 3.268023 3.946058 2.097995 6.542303 2.135712 2.807840 1.098517 4.237557 5.226998 2.132186 2.625110 2.464415 3.047442 2.608459 3.127527 0.000000 5.488616 4.601873 7.494093 5.154369 2.695031 2.804670 2.159189 4.223163 1.097207 2.164358 4.614257 6.483568 3.153941 2.540691 3.064290 2.489012 4.755138 0.000000 5.809749 5.452419 7.485140 5.162011 2.700894 2.788362 2.158165 4.241409 1.097122 2.164126 5.081711 6.480946 2.575726 3.056883 2.512276 3.054914 4.433411 1.765570 0.000000 4.195527 3.893022 2.580479 1.019462 7.536332 2.644498 4.094374 2.045247 5.112084 6.486484 3.302885 2.033002 2.442948 2.956973 4.312127 4.618413 2.404656 5.288505 5.014088 0.000000 5.849757 6.126155 8.852402 6.547240 2.093797 4.197107 2.765139 5.242926 2.167064 1.095574 5.636560 7.603496 4.375768 4.709753 2.523060 3.084711 5.131477 3.073716 2.513648 6.625728 0.000000 5.524850 5.376826 8.855932 6.537266 2.089380 4.204397 2.761721 5.223765 2.165313 1.095316 5.213150 7.601378 4.737185 4.388562 3.069930 2.518786 5.407929 2.513766 3.072216 6.832709 1.769633 0.000000 3.364469 4.100320 2.041371 2.110865 8.889480 4.069785 5.125030 2.669011 6.506641 7.607987 3.220076 1.095620 4.220541 4.626881 5.022565 5.331994 2.415675 6.855932 6.619396 2.400810 7.545257 7.749565 0.000000 2.826658 2.920892 2.018411 2.127363 8.962915 4.147170 5.198681 2.704128 6.579414 7.683764 2.477145 1.093715 4.657427 4.363174 5.393746 5.101835 3.027079 6.693878 6.921500 2.960428 7.826267 7.620606 1.782104 0.000000 7.668645 7.363700 9.925389 7.576638 1.019182 5.128793 4.074810 6.533967 2.658739 2.041044 7.112460 8.864961 5.045515 5.273776 4.261226 4.580241 6.662086 3.004515 2.473184 7.483336 2.388203 2.938906 8.971753 9.206997 0.000000 7.783417 7.600971 10.707872 8.340650 1.019124 5.872305 4.550589 7.133012 3.338738 2.037177 7.410750 9.532094 6.043328 6.024843 4.692807 4.707445 7.239771 3.642914 3.621483 8.415791 2.350749 2.387313 9.628069 9.712625 1.630781 0.000000 0.980840 2.386973 5.255296 4.130529 7.660496 4.297265 4.339129 3.277030 5.743903 6.268295 1.947643 3.983898 5.234966 4.643951 4.435646 3.646401 3.398807 5.965845 6.490834 5.036320 6.356755 5.813040 4.121393 3.273771 8.196279 8.153545 0.000000 4.952333 5.020384 0.972411 3.195567 10.648939 5.645573 6.921400 4.342906 8.204407 9.442479 4.610705 1.945767 5.790374 5.846394 7.036959 7.053839 4.486548 8.329077 8.313500 3.454474 9.531573 9.540912 2.253381 2.234197 10.737471 11.460720 5.439759 0.000000 1.8772442 0.3202260 0.2923021 -10.03586 -9.96869 -9.94558 -9.91089 -9.89739 -9.89107 -9.88584 -1.04220 -0.95447 -0.95117 -0.84766 -0.81032 -0.73117 -0.68457 -0.63341 -0.60862 -0.56703 -0.54021 -0.52472 -0.48153 -0.47232 -0.44067 -0.43566 -0.42615 -0.41766 -0.41063 -0.40252 -0.39535 -0.37981 -0.36855 -0.35559 -0.33593 -0.32575 -0.30970 -0.29577 -0.29294 -0.28652 -0.28408 -0.28270 -0.23343 -0.22114 -0.18081 -0.17442 -0.04992 0.03199 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82010 -18.76325 -18.75987 -13.99063 -13.96704 -10.03586 -9.96869 -9.94558 -9.91089 -9.89739 -9.89107 -9.88584 -1.04220 -0.95447 -0.95117 -0.84766 -0.81032 -0.73117 -0.68457 -0.63341 -0.60862 -0.56703 -0.54021 -0.52472 -0.48153 -0.47232 -0.44067 -0.43566 -0.42615 -0.41766 -0.41063 -0.40252 -0.39535 -0.37981 -0.36855 -0.35559 -0.33593 -0.32575 -0.30970 -0.29577 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85942 0.95216 0.86489 1.25504 1.02020 1.20257 0.50047 0.20469 0.40328 1.13250 0.85916 0.97731 0.83557 1.01569 1.29156 1.08585 0.35938 0.41525 0.21649 1.13230 0.85950 0.94517 0.89331 0.96619 1.21459 1.28138 0.18512 0.46925 0.49531 1.15937 0.83088 0.84046 0.78234 0.89224 0.93530 1.22521 0.04877 0.11647 0.43011 1.15941 0.83097 0.84730 0.78753 0.91712 0.93852 1.20372 0.15257 0.13926 0.54095 1.17425 0.81415 0.72421 0.63711 0.84800 0.89300 0.93719 0.06007 0.15685 0.19636 1.17424 0.81423 0.72317 0.61136 0.86380 0.90224 0.91311 0.04230 0.16522 0.16322 1.17427 0.81407 0.73224 0.57365 0.85817 0.83897 0.93497 -0.00400 0.07822 0.16175 1.17426 0.81421 0.72677 0.59985 0.86175 0.89315 0.92238 0.05339 0.13653 0.18240 1.17429 0.81426 0.73295 0.60852 0.81849 0.91540 0.91263 0.05828 0.19659 0.21143 1.17458 0.81384 0.81028 0.23088 0.72551 0.89948 0.83770 0.20704 0.11724 0.07570 1.17434 0.81426 0.75038 0.61665 0.77284 0.89603 0.93103 0.03639 0.15152 0.16617 0.51757 0.28438 0.51189 0.24026 0.51895 0.29104 0.51983 0.26611 0.51990 0.26206 0.51477 0.25546 0.51893 0.29732 0.50894 0.22697 0.52446 0.28865 0.52119 0.25929 0.52754 0.29346 0.52788 0.24695 0.51126 0.24086 0.51242 0.22725 0.47762 0.14283 0.49842 0.15535 -0.2363 -1.0618 5.5292 5.6352 -63.1941 -67.1037 -82.4666 -8.2420 0.6677 1.7990 7.7274 3.8178 -11.5452 -8.2420 0.6677 1.7990 57.2595 -34.3243 -2.5066 -2.4185 -27.9780 87.7894 6.7813 5.9042 7.3809 2.2299 -3150.5581 -439.9635 -234.4661 -107.4125 -174.5020 -72.4154 -11.1741 -3.9753 1.6374 -739.7830 -762.1503 -152.1418 59.1545 13.8442 13.0591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:7,9,6,10,12,8,11,5,4,3,1,2/CRV:7.3,12.1/rA:28OO1ONNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s9;s1s2s8;s3s4;s6;s6;s7;s7;s8;s9;s9;s4;s10;s10;s12;s12;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322377 0.000000 2.946606 4.244287 0.000000 3.140735 3.309889 2.496143 0.000000 7.897783 6.700639 9.703788 7.533849 0.000000 3.744923 2.947193 4.746836 2.494655 5.047500 0.000000 4.151832 3.347103 5.863480 3.884624 3.869374 1.545143 0.000000 2.449471 2.504305 3.294515 1.478235 6.409934 1.542565 2.589886 0.000000 5.667865 4.544016 7.246422 5.052473 2.483891 2.563700 1.544891 3.955924 0.000000 6.488301 5.462263 8.432674 6.407382 1.476754 3.946312 2.573290 5.162180 1.542307 0.000000 1.418159 1.247877 3.353956 2.477690 6.844867 2.538122 3.104325 1.542889 4.532088 5.516568 0.000000 3.326511 4.271702 1.478799 1.453095 8.792308 3.816059 5.066771 2.541060 6.329135 7.607610 3.274954 0.000000 4.551396 3.997267 5.046483 2.639837 5.159638 1.106352 2.188318 2.142003 2.789912 4.235855 3.470353 3.857858 0.000000 4.138782 2.736364 5.030943 2.774254 5.184632 1.108014 2.177475 2.174006 2.810573 4.241981 2.761029 4.216227 1.784327 0.000000 4.171107 3.968197 5.912330 4.142269 4.166292 2.184241 1.110853 2.804703 2.181765 2.807029 3.438708 5.094061 2.556602 3.095819 0.000000 3.783173 2.740187 5.933854 4.242935 4.163798 2.183539 1.108115 2.859590 2.175444 2.798745 2.776404 5.393471 3.101549 2.512274 1.782526 0.000000 2.504009 3.293407 3.415366 2.092893 6.573289 2.181567 2.805891 1.106833 4.229217 5.263448 2.152403 2.632631 2.517690 3.091345 2.563882 3.170279 0.000000 5.979333 4.456855 7.469653 5.219177 2.700208 2.807375 2.190682 4.269735 1.106790 2.161793 4.702478 6.602926 3.117297 2.599847 3.103403 2.537756 4.787033 0.000000 6.220467 5.289012 7.438722 5.122698 2.713235 2.792281 2.180813 4.219067 1.111177 2.177267 5.108826 6.346566 2.559392 3.151852 2.532591 3.092640 4.396530 1.778795 0.000000 3.603552 3.225910 2.852430 1.025941 7.729907 2.781198 4.253004 2.117179 5.272846 6.692304 2.752193 2.108286 2.995044 2.638425 4.733909 4.521045 2.988354 5.222556 5.392479 0.000000 6.433658 5.803305 8.418391 6.532474 2.185522 4.207889 2.759886 5.229340 2.175622 1.119525 5.651705 7.588369 4.425903 4.752962 2.528710 3.065433 5.092474 3.082360 2.554875 6.975910 0.000000 6.294473 5.126813 8.508403 6.647581 2.100937 4.249059 2.825696 5.326511 2.169869 1.107309 5.363996 7.853067 4.781472 4.419684 3.176880 2.597372 5.501702 2.482496 3.086402 6.873428 1.785771 0.000000 4.379082 5.125563 2.038986 2.088622 9.460620 4.501373 5.874569 3.437551 7.006110 8.367967 4.245525 1.101279 4.357083 4.778844 5.956821 6.285102 3.608425 7.207652 6.908878 2.407910 8.395820 8.680322 0.000000 3.485938 4.767064 2.134414 2.078705 8.680064 3.954149 5.007218 2.704563 6.291501 7.466631 3.614774 1.109689 3.879673 4.606289 4.795419 5.427862 2.330051 6.742117 6.231233 2.979935 7.289715 7.786303 1.807133 0.000000 8.325067 7.238870 9.897575 7.639227 1.025204 5.217352 4.194065 6.621505 2.754286 2.110534 7.264291 8.865381 5.109091 5.421245 4.393157 4.714028 6.729959 3.061254 2.550374 7.867837 2.552491 2.990982 9.457186 8.699419 0.000000 8.555310 7.373992 10.532709 8.440189 1.024270 5.951100 4.670585 7.251146 3.402567 2.119628 7.568974 9.679099 6.127687 6.091270 4.888666 4.815892 7.372387 3.601466 3.708242 8.649123 2.606610 2.395182 10.389805 9.541765 1.698113 0.000000 0.996477 2.390295 3.513520 3.968850 8.344151 4.476701 4.758757 3.314252 6.224554 6.937260 1.981591 4.149325 5.376731 4.718892 4.857772 4.187485 3.470637 6.449460 6.892535 4.265527 6.933481 6.592766 5.146920 4.402779 8.865220 8.934367 0.000000 2.082325 3.758358 0.994774 2.729809 9.359478 4.585982 5.490887 3.058827 6.957896 8.018927 2.810326 2.020578 5.046832 4.947191 5.477380 5.431623 3.068748 7.239180 7.260457 3.199199 7.954150 8.009947 2.869426 2.382849 9.627248 10.129130 2.624192 0.000000 1.9833655 0.3187271 0.2921762 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 4950 LenP2D= 16602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.94D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -610.364243357425 -610.476643498811 -0.112400141386 -610.572473927917 -0.095830429106 -609.783203687734 0.789270240183 -610.624596391514 -0.841392703780 -610.702261956679 -0.077665565164 -610.706111133966 -0.003849177287 -610.706545374945 -0.000434240979 -610.706574693101 -0.000029318156 -610.706576415485 -0.000001722384 -610.706634801498 -0.000058386013 -610.706634768596 0.000000032902 -610.706634870956 -0.000000102360 -610.706634903581 -0.000000032625 -610.706634909828 -0.000000006247 -610.706634909959 -0.000000000131 -610.706634909987 -0.000000000028 -610.706634910 17 6.086597638285e+02 -2.900512111193e+03 9.453774590709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.29640652e-02 -4.17726557e-01 2.17536554e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002762158 -0.006449323 0.034304990 -0.000120884 -0.014472414 -0.036316907 0.003297835 0.026942347 -0.016707006 0.011430320 0.001054791 -0.009828516 -0.013370739 0.002063382 -0.006325136 -0.005325883 -0.003347288 -0.011130260 0.005538667 0.001150911 0.003159094 -0.003684774 0.004519539 0.011792987 0.005285874 -0.006348180 0.002587335 0.004982907 0.003359543 -0.002582267 -0.010636084 0.020913409 -0.004064840 0.000732581 -0.005622684 0.001354407 0.002283852 0.006877869 0.003384748 0.003687562 -0.000039605 -0.005629840 -0.001080807 -0.001713566 0.008703599 0.000832932 -0.007572085 -0.002196887 -0.002972179 -0.006033832 0.013661790 -0.002758317 -0.000352519 -0.005846637 -0.001965119 0.008429749 0.002005802 -0.000795395 0.011148897 -0.002319774 0.009196903 -0.003267908 0.014753528 0.001785856 -0.006280946 -0.002813939 -0.002388971 -0.004971656 0.019249333 -0.011771140 -0.013185744 -0.002124842 -0.000065830 0.012562991 -0.002116157 -0.011327405 -0.007032385 -0.002631543 0.000835517 -0.010617462 -0.006188303 0.015610565 -0.001715829 0.003865241 0.036316907 0.009695175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.744516062115 -610.744535480087 -0.000019417972 -610.744534808280 0.000000671807 -610.744535743405 -0.000000935125 -610.744535759788 -0.000000016383 -610.744535773116 -0.000000013328 -610.744535774259 -0.000000001143 -610.744535774264 -0.000000000005 -610.744535774270 -0.000000000006 -610.744535774 9 6.078510215267e+02 -2.892701629270e+03 9.419698735169e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827538 -18.782675 -18.743220 -14.004911 -13.967632 -10.046848 -9.969393 -9.961444 -9.916422 -9.900943 -9.895417 -9.888108 -1.029183 -0.951108 -0.917481 -0.836846 -0.793076 -0.728164 -0.684373 -0.629345 -0.601576 -0.569206 -0.533761 -0.520658 -0.491749 -0.453659 -0.445364 -0.435137 -0.427484 -0.415380 -0.409802 -0.397415 -0.387666 -0.366416 -0.362089 -0.358971 -0.346716 -0.325350 -0.307390 -0.298725 -0.297622 -0.291656 -0.281993 -0.278005 -0.250527 -0.222709 -0.194156 -0.169799 -0.070872 0.019113 0.064956 0.070455 0.083485 0.086646 0.096057 0.105293 0.107249 0.118610 0.130788 0.140227 0.141752 0.151505 0.159904 0.166052 0.167364 0.180964 0.186748 0.191471 0.200115 0.207180 0.214647 0.223020 0.236681 0.243917 0.247128 0.260656 0.280471 0.292176 0.297934 0.305273 0.321625 0.329805 0.341481 0.355443 0.370511 0.377329 0.393395 0.407352 0.418527 0.425803 0.460395 0.476508 0.484862 0.490354 0.492278 0.516754 0.523167 0.539622 0.566182 0.588584 0.615273 0.636763 0.673328 0.684933 0.695107 0.717584 0.777526 0.791487 0.800129 0.820057 0.829482 0.851567 0.877484 0.891649 0.912967 0.939055 0.944810 0.954676 0.981114 0.993712 0.999628 1.006602 1.027428 1.043733 1.072580 1.091639 1.113927 1.142953 1.162788 1.164190 1.193960 1.227919 1.238818 1.286539 1.372004 1.443062 1.515542 1.603565 1.657288 1.751837 22.372117 22.479033 22.522224 22.579065 22.622768 22.666685 22.680160 31.469960 31.492838 41.435693 41.498388 41.536054 29.116374 29.116813 29.118743 22.047755 22.050135 15.957407 15.961535 15.958252 15.960201 15.956975 15.958067 15.957722 2.508834 2.855394 2.422313 1.952454 1.763900 1.480404 1.578729 1.592784 1.706948 1.621392 1.567666 1.229720 1.452532 1.515511 1.297914 1.373742 2.257092 1.118352 1.403343 1.386182 1.459945 1.715519 1.467202 1.427924 1.622025 1.270680 1.253162 2.090266 1.515217 1.304598 1.312601 2.003379 2.379452 2.182263 2.059678 1.616412 2.314949 1.595459 1.177139 1.297314 1.203781 1.691005 1.216799 1.367510 1.737240 1.551834 1.415486 1.548249 1.214595 1.310958 1.460836 1.758632 1.644395 1.166668 1.695223 1.246964 1.497581 1.613061 1.347454 1.405948 1.375700 1.569159 1.878896 1.708943 1.821997 1.668811 1.567581 1.207923 1.479933 1.765982 1.629794 2.162432 1.711780 1.525997 1.999853 2.047615 2.028840 1.989169 2.558736 2.255597 2.393201 2.454013 2.151186 2.438681 1.928363 1.870913 2.314703 2.541775 2.127927 2.378630 2.556758 2.203133 2.201132 2.601351 2.661974 2.875060 2.726279 2.740218 2.613985 2.784108 3.013816 2.946004 2.766324 2.982860 3.217706 2.928496 2.660440 2.983114 2.738970 2.947087 2.860101 2.678570 2.723399 2.741541 2.735549 2.605255 2.695769 2.641450 2.741449 2.849736 2.925785 3.037856 3.362829 3.351182 3.191613 4.752924 4.673358 5.086433 57.407165 57.390902 57.411380 57.409447 57.397388 57.384880 57.372780 80.073574 80.073367 105.854474 105.851693 105.840586 6.078510215267D+02 PT4695S Sat Sep 2 16:00:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 H H -0.395007 -0.188780 -0.442124 -0.261160 -0.517359 -0.441191 -0.372881 -0.162309 -0.364693 -0.442834 0.107755 -0.309602 0.198042 0.247858 0.190018 0.214065 0.218037 0.229771 0.183751 0.264091 0.186886 0.219514 0.179000 0.225167 0.247877 0.260327 0.379551 0.346231 0.00000 -10.04685 -9.96939 -9.96144 -9.91642 -9.90094 -9.89542 -9.88811 -1.02918 -0.95111 -0.91748 -0.83685 -0.79308 -0.72816 -0.68437 -0.62935 -0.60158 -0.56921 -0.53376 -0.52066 -0.49175 -0.45366 -0.44536 -0.43514 -0.42748 -0.41538 -0.40980 -0.39741 -0.38767 -0.36642 -0.36209 -0.35897 -0.34672 -0.32535 -0.30739 -0.29873 -0.29762 -0.29166 -0.28199 -0.27801 -0.25053 -0.22271 -0.19416 -0.16980 -0.07087 0.01911 0.06496 0.07045 0.08348 0.08665 0.09606 0.10529 0.10725 0.11861 0.13079 0.14023 0.14175 0.15151 0.15990 0.16605 0.16736 0.18096 0.18675 0.19147 0.20012 0.20718 0.21465 0.22302 0.23668 0.24392 0.24713 0.26066 0.28047 0.29218 0.29793 0.30527 0.32162 0.32981 0.34148 0.35544 0.37051 0.37733 0.39339 0.40735 0.41853 0.42580 0.46039 0.47651 0.48486 0.49035 0.49228 0.51675 0.52317 0.53962 0.56618 0.58858 0.61527 0.63676 0.67333 0.68493 0.69511 0.71758 0.77753 0.79149 0.80013 0.82006 0.82948 0.85157 0.87748 0.89165 0.91297 0.93905 0.94481 0.95468 0.98111 0.99371 0.99963 1.00660 1.02743 1.04373 1.07258 1.09164 1.11393 1.14295 1.16279 1.16419 1.19396 1.22792 1.23882 1.28654 1.37200 1.44306 1.51554 1.60356 1.65729 1.75184 22.37212 22.47903 22.52222 22.57906 22.62277 22.66668 22.68016 31.46996 31.49284 41.43569 41.49839 41.53605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85939 0.94976 0.90020 1.18829 1.05052 1.20445 0.44500 0.28076 0.44320 1.13255 0.85913 0.97923 0.84907 1.09413 1.22999 1.04894 0.37611 0.40623 0.24165 1.13239 0.85946 0.94715 0.90458 1.14957 0.97677 1.30476 0.43724 0.21087 0.53785 1.15926 0.83111 0.82834 0.71509 0.96624 1.12124 0.98696 0.12546 0.41072 0.15461 1.15930 0.83122 0.83181 0.76479 0.91571 0.94240 1.21822 0.17528 0.17361 0.55892 1.17429 0.81417 0.72319 0.64073 0.84177 0.89700 0.92379 0.04213 0.17170 0.17540 1.17428 0.81425 0.72188 0.62661 0.85742 0.89490 0.90787 0.05035 0.16095 0.16115 1.17436 0.81404 0.73223 0.59439 0.85532 0.81016 0.93220 0.00808 0.04232 0.20021 1.17431 0.81422 0.72624 0.60690 0.85367 0.88149 0.91948 0.03893 0.14094 0.19737 1.17436 0.81430 0.73063 0.61824 0.80534 0.89095 0.91786 0.05527 0.16253 0.22792 1.17477 0.81387 0.81361 0.27022 0.72630 0.85457 0.81578 0.14994 0.11566 0.08539 1.17448 0.81433 0.75382 0.59362 0.80179 0.84442 0.91014 0.12562 0.15531 0.18322 0.51106 0.26635 0.51045 0.27456 0.51322 0.30550 0.51335 0.26953 0.51232 0.24580 0.51150 0.26389 0.51353 0.30534 0.49834 0.21503 0.51461 0.30848 0.51625 0.27361 0.51727 0.25183 0.51580 0.28258 0.50309 0.23813 0.50344 0.22283 0.47018 0.14766 0.47998 0.15769 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.453935 -0.217028 -0.460641 -0.299032 -0.571264 -0.404169 -0.369650 -0.163308 -0.353533 -0.397410 0.179910 -0.356744 0.222583 0.214992 0.181274 0.217119 0.241881 0.224616 0.181130 0.286630 0.176908 0.210142 0.230901 0.201625 0.258777 0.273738 0.382159 0.362328 0.00000 -7.85987173e-01 -1.76357795e-01 9.72421314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9978 -0.4483 2.4716 3.2095 -81.7076 -66.6511 -77.0973 -2.3571 -7.4051 -1.0262 -6.5556 8.5009 -1.9453 -2.3571 -7.4051 -1.0262 -125.6822 -23.0910 -5.9052 25.0957 -15.1172 29.1298 13.7329 10.9722 -3.3546 -8.7747 -3996.5938 -459.6239 -249.5009 75.8592 -266.0779 0.2364 -38.3973 -24.6755 -54.7796 -611.1284 -732.5507 -144.7671 32.9948 -24.8490 40.3705 0 -610.7445358 4.645E-9 3.395E-5 -4.8739483,6.320211,-1.4462627,-1.7524542,-5.5055164,-0.7629835 C01 [X(C7H16N2O3)] -0.7859872 -0.1763578 0.9724213 @ -0.000022687 0.000029346 -0.000027196 -0.000031294 -0.000023425 -0.000068752 0.000037376 -0.000108305 -0.000028018 0.000037345 0.000034286 -0.000020647 -0.000031744 0.000024978 -0.000044950 -0.000058263 -0.000010572 0.000013523 0.000028120 -0.000001545 -0.000021663 -0.000016855 -0.000008685 0.000061698 -0.000002116 -0.000002318 0.000008876 0.000064795 -0.000035172 0.000028530 0.000085358 -0.000013939 0.000097934 -0.000091513 0.000076938 0.000047210 0.000016198 -0.000000655 -0.000004788 0.000014138 -0.000008096 -0.000010657 0.000001568 0.000003052 0.000006516 0.000000211 0.000009520 0.000004633 -0.000004983 -0.000001150 -0.000030893 -0.000005921 0.000002427 -0.000003566 -0.000001191 0.000008437 -0.000000363 0.000003120 -0.000016680 0.000004240 -0.000010350 0.000002488 -0.000009141 -0.000005318 0.000001724 -0.000003170 -0.000010005 -0.000060154 0.000006827 0.000019860 -0.000003637 -0.000034660 0.000000566 0.000024969 0.000016747 -0.000020481 -0.000012128 0.000007691 -0.000008113 -0.000006496 -0.000008072 0.000012178 0.000094793 0.000012112 160.0865 AuxInfo=1/0/N:7,9,6,10,12,8,11,5,4,3,1,2/CRV:7.3,12.1/rA:28OO1ONNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s9;s1s2s8;s3s4;s6;s6;s7;s7;s8;s9;s9;s4;s10;s10;s12;s12;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000151638 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:7,9,6,10,12,8,11,5,4,3,1,2/CRV:7.3,12.1/rA:28OO1ONNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s9;s1s2s8;s3s4;s6;s6;s7;s7;s8;s9;s9;s4;s10;s10;s12;s12;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10254.inp" -scrdir="/scratch/" chk=000151638-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 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 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000040 0.055526 0.018131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.828098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.1362253679 152 352 152 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:7,9,6,10,12,8,11,5,4,3,1,2/CRV:7.3,12.1/rA:28OO1ONNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s9;s1s2s8;s3s4;s6;s6;s7;s7;s8;s9;s9;s4;s10;s10;s12;s12;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322377 0.000000 2.946606 4.244287 0.000000 3.140735 3.309890 2.496143 0.000000 7.897783 6.700639 9.703788 7.533849 0.000000 3.744922 2.947193 4.746836 2.494655 5.047501 0.000000 4.151832 3.347104 5.863480 3.884625 3.869374 1.545144 0.000000 2.449471 2.504305 3.294515 1.478235 6.409934 1.542565 2.589887 0.000000 5.667865 4.544016 7.246421 5.052473 2.483891 2.563700 1.544891 3.955924 0.000000 6.488301 5.462264 8.432674 6.407382 1.476753 3.946312 2.573290 5.162181 1.542307 0.000000 1.418159 1.247877 3.353955 2.477690 6.844866 2.538121 3.104325 1.542888 4.532088 5.516568 0.000000 3.326510 4.271702 1.478799 1.453095 8.792307 3.816058 5.066771 2.541059 6.329135 7.607610 3.274954 0.000000 4.551395 3.997267 5.046482 2.639837 5.159638 1.106352 2.188319 2.142003 2.789913 4.235855 3.470352 3.857857 0.000000 4.138781 2.736364 5.030942 2.774255 5.184632 1.108014 2.177475 2.174006 2.810573 4.241981 2.761028 4.216227 1.784327 0.000000 4.171106 3.968198 5.912330 4.142269 4.166292 2.184240 1.110852 2.804703 2.181765 2.807029 3.438708 5.094061 2.556601 3.095818 0.000000 3.783172 2.740187 5.933853 4.242935 4.163797 2.183539 1.108115 2.859589 2.175444 2.798746 2.776403 5.393469 3.101549 2.512273 1.782525 0.000000 2.504008 3.293408 3.415366 2.092893 6.573289 2.181566 2.805892 1.106833 4.229217 5.263449 2.152403 2.632630 2.517689 3.091346 2.563882 3.170278 0.000000 5.979332 4.456855 7.469652 5.219177 2.700208 2.807375 2.190682 4.269734 1.106789 2.161793 4.702477 6.602925 3.117297 2.599846 3.103402 2.537756 4.787032 0.000000 6.220467 5.289012 7.438721 5.122698 2.713235 2.792282 2.180814 4.219067 1.111178 2.177267 5.108825 6.346566 2.559392 3.151852 2.532591 3.092640 4.396530 1.778795 0.000000 3.603552 3.225911 2.852429 1.025941 7.729907 2.781197 4.253004 2.117179 5.272846 6.692304 2.752193 2.108285 2.995044 2.638425 4.733909 4.521045 2.988354 5.222555 5.392479 0.000000 6.433658 5.803305 8.418391 6.532475 2.185522 4.207889 2.759886 5.229341 2.175623 1.119525 5.651705 7.588369 4.425903 4.752962 2.528710 3.065434 5.092475 3.082361 2.554876 6.975910 0.000000 6.294472 5.126813 8.508402 6.647581 2.100936 4.249059 2.825695 5.326511 2.169869 1.107310 5.363995 7.853067 4.781472 4.419683 3.176880 2.597372 5.501701 2.482495 3.086403 6.873427 1.785772 0.000000 4.379081 5.125563 2.038986 2.088621 9.460619 4.501372 5.874569 3.437550 7.006110 8.367967 4.245524 1.101279 4.357083 4.778844 5.956821 6.285100 3.608425 7.207651 6.908877 2.407909 8.395820 8.680322 0.000000 3.485938 4.767064 2.134414 2.078705 8.680063 3.954148 5.007219 2.704563 6.291501 7.466631 3.614774 1.109689 3.879673 4.606289 4.795419 5.427861 2.330051 6.742116 6.231233 2.979935 7.289716 7.786302 1.807132 0.000000 8.325066 7.238870 9.897574 7.639227 1.025204 5.217352 4.194064 6.621504 2.754286 2.110533 7.264290 8.865380 5.109091 5.421244 4.393156 4.714028 6.729958 3.061253 2.550374 7.867837 2.552491 2.990982 9.457186 8.699418 0.000000 8.555310 7.373992 10.532709 8.440190 1.024270 5.951100 4.670584 7.251146 3.402567 2.119627 7.568974 9.679098 6.127687 6.091269 4.888665 4.815892 7.372387 3.601466 3.708242 8.649123 2.606610 2.395182 10.389804 9.541765 1.698113 0.000000 0.996478 2.390295 3.513520 3.968851 8.344151 4.476701 4.758757 3.314252 6.224554 6.937261 1.981592 4.149325 5.376731 4.718893 4.857773 4.187485 3.470638 6.449460 6.892536 4.265527 6.933482 6.592766 5.146920 4.402779 8.865220 8.934368 0.000000 2.082325 3.758358 0.994774 2.729809 9.359478 4.585981 5.490887 3.058826 6.957896 8.018927 2.810326 2.020577 5.046831 4.947190 5.477380 5.431622 3.068748 7.239179 7.260457 3.199198 7.954150 8.009946 2.869425 2.382849 9.627247 10.129130 2.624192 0.000000 C7H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:7,9,6,10,12,8,11,5,4,3,1,2/CRV:7.3,12.1/rA:28OO1ONNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s9;s1s2s8;s3s4;s6;s6;s7;s7;s8;s9;s9;s4;s10;s10;s12;s12;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9833656 0.3187272 0.2921762 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= 5460 NPrTT= 27328 LenC2= 4950 LenP2D= 16602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.94D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -610.416123441832 -610.522517626508 -0.106394184676 -610.605225431054 -0.082707804546 -609.845676791878 0.759548639176 -610.670929016444 -0.825252224566 -610.739391361357 -0.068462344913 -610.743982623775 -0.004591262418 -610.744608412944 -0.000625789169 -610.744641753585 -0.000033340641 -610.744647031724 -0.000005278139 -610.744599057179 0.000047974545 -610.744599037217 0.000000019962 -610.744599134699 -0.000000097482 -610.744599161801 -0.000000027102 -610.744599172710 -0.000000010909 -610.744599172967 -0.000000000257 -610.744599172965 0.000000000002 -610.744599172964 0.000000000001 -610.744599173 18 6.078507241763e+02 -2.892701256494e+03 9.419697077767e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 2818572288 MDV= 2750870981 LenX= 2750870981 LenY= 2750847436 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409927. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.74D-15 1.15D-09 XBig12= 1.09D+02 4.39D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.74D-15 1.15D-09 XBig12= 2.84D+01 1.61D+00. 84 vectors produced by pass 2 Test12= 5.74D-15 1.15D-09 XBig12= 6.68D-02 4.17D-02. 84 vectors produced by pass 3 Test12= 5.74D-15 1.15D-09 XBig12= 2.77D-05 4.42D-04. 39 vectors produced by pass 4 Test12= 5.74D-15 1.15D-09 XBig12= 1.19D-09 3.64D-06. 3 vectors produced by pass 5 Test12= 5.74D-15 1.15D-09 XBig12= 1.36D-13 4.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.449 -3.907 99.042 -5.856 -1.243 81.761 163.343 -8.290 166.165 -19.295 3.615 152.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT738.600S Sat Sep 2 16:02:20 2017 -18.82755 -18.78267 -18.74321 -14.00492 -13.96764 -10.04686 -9.96940 -9.96145 -9.91643 -9.90095 -9.89542 -9.88811 -1.02919 -0.95111 -0.91748 -0.83685 -0.79308 -0.72817 -0.68438 -0.62935 -0.60158 -0.56921 -0.53376 -0.52066 -0.49175 -0.45366 -0.44537 -0.43514 -0.42748 -0.41538 -0.40980 -0.39742 -0.38767 -0.36642 -0.36209 -0.35897 -0.34672 -0.32535 -0.30739 -0.29873 -0.29763 -0.29166 -0.28199 -0.27800 -0.25052 -0.22271 -0.19416 -0.16980 -0.07088 0.01911 0.06495 0.07046 0.08349 0.08664 0.09605 0.10528 0.10724 0.11861 0.13078 0.14022 0.14175 0.15151 0.15990 0.16605 0.16736 0.18096 0.18675 0.19146 0.20011 0.20718 0.21464 0.22302 0.23668 0.24391 0.24713 0.26065 0.28046 0.29217 0.29792 0.30527 0.32163 0.32979 0.34147 0.35544 0.37050 0.37728 0.39335 0.40734 0.41851 0.42580 0.46038 0.47650 0.48486 0.49034 0.49226 0.51673 0.52317 0.53962 0.56616 0.58858 0.61526 0.63676 0.67332 0.68492 0.69509 0.71757 0.77750 0.79149 0.80012 0.82002 0.82949 0.85156 0.87747 0.89165 0.91296 0.93905 0.94480 0.95467 0.98111 0.99371 0.99962 1.00659 1.02742 1.04373 1.07258 1.09165 1.11393 1.14295 1.16279 1.16419 1.19396 1.22791 1.23883 1.28653 1.37199 1.44305 1.51553 1.60355 1.65728 1.75179 22.37210 22.47903 22.52222 22.57906 22.62276 22.66668 22.68015 31.46995 31.49283 41.43569 41.49839 41.53605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.453873 -0.216965 -0.460625 -0.299114 -0.571262 -0.404434 -0.369674 -0.162985 -0.353628 -0.397417 0.179604 -0.356778 0.222629 0.215067 0.181322 0.217156 0.241876 0.224653 0.181169 0.286642 0.176917 0.210146 0.230912 0.201627 0.258784 0.273743 0.382166 0.362343 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.071707 -0.216965 -0.098283 -0.012472 -0.038735 0.033262 0.028804 0.078891 0.052194 -0.010354 0.179604 0.075761 0.00000 -7.61610594e-01 -4.73691663e-02 -1.00617717e+00 1.24448614e+02 -3.90663652e+00 9.90424498e+01 -5.85557795e+00 -1.24326953e+00 8.17608483e+01 -5.8397 -0.0006 -0.0003 0.0002 7.5847 9.6867 34.7241 46.8722 51.2726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3956 46.8468 51.1767 65.7545 90.1150 123.8768 138.3854 149.5181 175.7184 214.1956 237.6844 250.3202 286.6841 347.0702 364.8976 460.0223 485.3006 506.1127 516.2462 591.4580 599.4553 603.1110 632.9802 701.5520 741.9820 768.7610 824.2363 889.8574 921.9812 925.2097 966.2060 1004.9482 1024.8545 1047.6511 1068.6308 1084.9384 1103.0571 1120.8133 1132.7324 1157.0185 1202.1436 1227.7670 1234.4254 1247.3272 1277.9706 1288.5122 1295.5293 1309.9107 1334.6305 1339.8291 1343.5682 1363.0209 1389.5037 1399.6366 1444.3423 1455.3264 1461.6935 1465.0912 1478.3045 1492.5155 1639.2963 1664.8719 2858.5824 2958.7032 2961.9587 2975.5796 2990.6278 3009.7558 3013.3817 3018.1523 3045.2990 3063.1523 3094.8581 3455.3865 3495.3281 3498.2437 3501.0084 3583.3040 5.1730 6.8680 1.9338 4.3635 3.6755 2.8456 1.8640 6.0658 3.6226 3.6867 1.2924 2.7940 4.3103 2.6059 3.3611 3.6848 2.4808 2.4479 1.1060 1.4010 1.6275 2.7362 1.7644 2.4272 1.3012 1.6168 1.5960 7.1775 1.9122 1.5598 2.3033 3.1054 2.7284 1.7767 2.4740 1.8600 2.7332 2.2563 2.0266 2.7789 1.2726 1.3424 1.5180 1.3097 1.4112 1.0646 1.1433 1.2788 1.2657 1.3676 1.3657 1.5722 1.4600 1.1177 1.0916 1.0860 1.2362 1.0693 1.0932 1.0903 1.0944 8.2257 1.0715 1.0611 1.0650 1.0668 1.0608 1.0856 1.0932 1.0856 1.1010 1.1031 1.0987 1.0448 1.0753 1.0659 1.0637 1.0976 0.0036 0.0089 0.0030 0.0111 0.0176 0.0257 0.0210 0.0799 0.0659 0.0997 0.0430 0.1032 0.2087 0.1849 0.2637 0.4594 0.3442 0.3694 0.1737 0.2888 0.3446 0.5864 0.4165 0.7038 0.4221 0.5630 0.6389 3.3486 0.9577 0.7867 1.2669 1.8478 1.6884 1.1490 1.6646 1.2900 1.9594 1.6700 1.5321 2.1918 1.0836 1.1922 1.3629 1.2006 1.3580 1.0414 1.1306 1.2928 1.3283 1.4465 1.4525 1.7210 1.6609 1.2900 1.3417 1.3552 1.5562 1.3523 1.4076 1.4310 1.7328 13.4334 5.1589 5.4727 5.5049 5.5651 5.5898 5.7943 5.8487 5.8263 6.0159 6.0980 6.2001 7.3500 7.7406 7.6855 7.6818 8.3033 1.0265 0.5814 3.1764 1.8874 0.3257 1.8409 1.1998 0.7101 0.6003 2.0737 53.1436 3.2472 3.6314 10.2826 8.3022 25.4290 27.1700 2.1107 271.4154 242.0724 103.7238 30.9527 84.9214 39.0773 21.9583 1.9616 4.3866 130.4085 17.6175 11.2624 4.6852 230.7373 31.3360 18.8398 12.0541 23.5431 14.9074 42.1567 50.5351 72.4390 7.1632 4.9679 8.4439 1.7619 24.2567 3.5749 0.8682 2.7989 4.1061 6.3628 4.9214 0.1035 14.0936 34.3176 4.1616 7.7862 37.2283 1.0792 8.3301 5.9534 40.1387 204.3688 117.1098 7.3653 45.1725 65.2558 24.1714 33.7533 4.3631 15.7035 29.6181 75.7300 32.7834 1.5471 4.5700 47.9427 9.6094 0.2067 8 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 1 1 -0.11 0.00 -0.08 -0.04 -0.13 -0.02 0.00 0.18 0.24 0.01 -0.07 -0.05 0.02 0.21 0.18 0.01 -0.12 -0.13 0.01 -0.10 -0.12 0.02 -0.09 -0.09 0.01 0.00 -0.02 0.02 0.05 0.02 -0.04 -0.08 -0.06 0.10 0.09 0.07 0.02 -0.12 -0.17 -0.01 -0.15 -0.13 -0.04 -0.16 -0.12 0.07 -0.10 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