Gaussian 09 GINC-KIMIK2076 CBGUSER 000187950 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.12040000000002 0 1 AuxInfo=1/0/N:9,6,4,11,12,3,8,10,5,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28NNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s5;s6;s7;s8;s10s11;s3;s3;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14984.inp" -scrdir="/scratch/" chk=000187950.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 000187950 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 2 7 26 27 28 4 5 13 14 6 15 16 7 8 9 17 18 10 11 19 20 21 22 12 23 12 24 25 1.4306 1.4389 1.0369 1.0262 1.0277 1.5367 1.5048 1.1101 1.1097 1.5344 1.1078 1.1069 1.4205 1.3984 1.5268 1.1078 1.1078 1.4071 1.3992 1.0903 1.096 1.0962 1.0959 1.397 1.0864 1.3949 1.0871 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 1 27 4 4 4 5 5 13 3 3 3 6 6 15 3 3 7 4 4 4 9 9 17 1 1 5 5 5 11 6 6 6 20 20 21 7 7 12 8 8 12 10 10 11 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 7 26 26 27 28 28 5 13 14 13 14 14 6 15 16 15 16 16 7 8 8 9 17 18 17 18 18 5 10 10 11 19 19 20 21 22 21 22 22 12 23 23 12 24 24 11 25 25 118.5949 106.8093 113.1297 113.0302 107.479 106.459 111.2742 109.5781 110.6876 110.1593 110.7147 104.2002 111.4749 109.525 110.3738 110.0327 109.9599 105.2936 122.0109 119.1726 118.8164 111.6014 109.9185 109.9825 109.7012 109.6739 105.7987 119.8329 120.1698 119.7645 121.2239 119.4852 119.2906 111.6727 111.6638 111.1732 107.3536 107.3896 107.3512 120.1885 120.8054 118.9906 119.6814 119.9764 120.3419 120.3214 119.5787 120.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 26 26 2 2 26 26 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 3 3 3 15 15 15 16 16 16 3 3 8 8 3 3 7 7 4 4 4 17 17 17 18 18 18 1 1 5 5 5 5 19 19 7 7 23 23 8 8 24 24 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 2 2 2 2 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 27 28 27 28 5 10 5 10 6 15 16 6 15 16 6 15 16 7 8 7 8 7 8 9 17 18 9 17 18 9 17 18 1 10 1 10 11 19 11 19 20 21 22 20 21 22 20 21 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 20.3047 -96.8652 -108.8949 133.9352 -149.9383 35.6171 -23.7112 161.8443 -177.2192 60.7702 -54.7118 60.7073 -61.3033 -176.7852 -53.6615 -175.6721 68.8459 82.6773 -97.2769 -155.5866 24.4591 -40.8648 139.1809 -179.9456 -57.999 58.0981 -58.2288 63.7178 179.815 57.3095 179.2561 -64.6468 4.99 179.4573 -175.0555 -0.5883 -179.9431 0.2631 0.1011 -179.6926 59.9398 -60.2723 179.8611 -62.1321 177.6558 57.7892 -177.9262 61.8617 -58.0049 175.0267 -3.5223 0.5783 -177.9707 0.4021 -179.8036 -179.8037 -0.0094 -0.0728 -179.9107 178.5024 -1.3355 -0.4167 179.4203 179.7897 -0.3733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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= 5145 LenP2D= 17532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.43D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00282 0.00310 0.00411 0.00757 0.00844 0.01090 0.01467 0.01852 0.02072 0.02093 0.02109 0.02129 0.02143 0.02147 0.02635 0.03360 0.03478 0.03514 0.04268 0.04814 0.04870 0.05426 0.05488 0.05566 0.08384 0.08482 0.09530 0.12239 0.12315 0.13033 0.14874 0.15842 0.15985 0.16000 0.16002 0.16003 0.16007 0.16025 0.16171 0.17366 0.21478 0.21934 0.21996 0.22123 0.22466 0.22663 0.24280 0.25091 0.26746 0.29092 0.29239 0.29914 0.32323 0.32633 0.32704 0.32834 0.32841 0.32878 0.33017 0.34116 0.34152 0.34399 0.34863 0.34965 0.35186 0.35414 0.39345 0.39978 0.41001 0.41724 0.43276 0.43849 0.44116 0.45344 0.46544 0.47789 0.48851 RFO step: Lambda=-3.51928644D-08. 1 2 3 0.00081173 0.00000177 0.00000000 0.00000158 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.66166 2.66419 1.92354 1.94021 1.94517 2.94114 2.87727 2.09175 2.10239 2.92001 2.09400 2.09472 2.71449 2.66873 2.91759 2.09643 2.09752 2.68830 2.67444 2.07445 2.09069 2.09066 2.08923 2.66716 2.06983 2.66790 2.06906 2.07181 2.16668 1.99905 2.08833 1.97392 1.98647 1.97332 1.98400 1.89014 1.89893 1.90429 1.93884 1.84164 1.96803 1.89609 1.91927 1.91340 1.91207 1.85126 2.11770 2.10150 2.06377 1.96917 1.90658 1.90771 1.91320 1.91042 1.85314 2.08915 2.10452 2.08952 2.13367 2.06372 2.08579 1.93762 1.93639 1.94632 1.87740 1.88143 1.88191 2.10280 2.09025 2.09013 2.07471 2.10211 2.10636 2.10188 2.08325 2.09805 1.30489 -0.97846 -2.09561 1.90422 2.99912 -0.14565 0.12884 -3.01593 -3.10683 1.05171 -0.96729 1.05703 -1.06763 -3.08662 -0.93650 -3.06115 1.20304 1.34169 -1.77728 -2.83007 0.33414 -0.80695 2.35727 -3.13538 -1.00278 1.01796 -1.02054 1.11206 3.13279 1.00424 3.13684 -1.12561 0.02354 -3.11490 -3.14020 0.00454 3.11351 -0.03081 -0.00615 3.13271 1.04379 -1.04287 -3.14102 -1.08508 3.11144 1.01329 -3.11107 1.08545 -1.01270 -3.13807 -0.00131 0.00035 3.13710 0.00272 3.14002 -3.13611 0.00119 -0.00389 3.13945 -3.14065 0.00269 0.00239 -3.14096 -3.13489 0.00495 -0.00005 -0.00011 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00002 -0.00004 0.00007 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00050 -0.00049 -0.00043 -0.00020 0.00008 0.00000 -0.00004 0.00005 -0.00005 0.00001 0.00005 -0.00002 -0.00002 0.00000 -0.00007 0.00001 0.00004 0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00382 0.00394 -0.00244 -0.00232 -0.00291 -0.00319 0.00366 0.00338 0.00011 0.00012 0.00009 0.00009 0.00010 0.00007 0.00011 0.00012 0.00009 -0.00041 -0.00029 -0.00036 -0.00024 -0.00035 -0.00023 -0.00003 -0.00003 0.00001 -0.00004 -0.00004 -0.00001 0.00005 0.00006 0.00009 -0.00015 0.00013 -0.00027 0.00001 -0.00010 -0.00012 0.00001 0.00000 0.00006 0.00007 0.00007 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00026 0.00014 -0.00002 -0.00015 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00013 0.00010 0.00002 0.00005 0.00001 0.00004 0.00006 -0.00005 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00005 -0.00011 -0.00010 -0.00014 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00007 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00031 0.00010 -0.00035 0.00006 0.00010 0.00014 0.00016 0.00020 0.00007 0.00010 0.00011 0.00006 0.00009 0.00010 0.00008 0.00011 0.00012 -0.00012 -0.00020 -0.00011 -0.00019 -0.00015 -0.00022 0.00013 0.00014 0.00012 0.00010 0.00010 0.00008 0.00009 0.00009 0.00008 0.00003 -0.00001 0.00011 0.00006 0.00003 0.00006 -0.00004 -0.00001 -0.00011 -0.00010 -0.00011 -0.00011 -0.00011 -0.00011 -0.00010 -0.00009 -0.00010 -0.00010 -0.00008 -0.00006 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00011 -0.00011 0.00001 -0.00004 0.00009 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00049 -0.00056 -0.00039 -0.00032 -0.00003 -0.00014 -0.00002 0.00004 -0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00003 -0.00005 -0.00001 0.00005 0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00352 0.00404 -0.00278 -0.00226 -0.00281 -0.00305 0.00382 0.00358 0.00018 0.00022 0.00020 0.00015 0.00019 0.00017 0.00019 0.00023 0.00021 -0.00053 -0.00048 -0.00048 -0.00043 -0.00050 -0.00045 0.00011 0.00011 0.00013 0.00006 0.00006 0.00008 0.00014 0.00015 0.00016 -0.00012 0.00012 -0.00016 0.00007 -0.00007 -0.00006 -0.00003 -0.00001 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 0.00016 0.00005 -0.00008 -0.00018 -0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00014 0.00008 0.00001 0.00008 -0.00001 0.00005 2.66177 2.66408 1.92355 1.94017 1.94526 2.94113 2.87726 2.09175 2.10242 2.91999 2.09400 2.09469 2.71451 2.66871 2.91758 2.09643 2.09752 2.68833 2.67443 2.07446 2.09069 2.09066 2.08923 2.66713 2.06983 2.66791 2.06905 2.07181 2.16618 1.99849 2.08794 1.97360 1.98644 1.97318 1.98398 1.89019 1.89890 1.90430 1.93887 1.84161 1.96802 1.89606 1.91922 1.91339 1.91212 1.85132 2.11765 2.10153 2.06379 1.96915 1.90661 1.90770 1.91320 1.91041 1.85314 2.08917 2.10453 2.08949 2.13368 2.06370 2.08581 1.93761 1.93638 1.94632 1.87739 1.88144 1.88193 2.10281 2.09026 2.09011 2.07470 2.10211 2.10637 2.10189 2.08323 2.09805 1.30841 -0.97442 -2.09840 1.90197 2.99631 -0.14870 0.13266 -3.01235 -3.10664 1.05193 -0.96708 1.05718 -1.06744 -3.08645 -0.93631 -3.06093 1.20325 1.34116 -1.77777 -2.83055 0.33371 -0.80745 2.35681 -3.13527 -1.00267 1.01808 -1.02049 1.11212 3.13287 1.00438 3.13699 -1.12545 0.02343 -3.11478 -3.14036 0.00462 3.11344 -0.03087 -0.00618 3.13270 1.04375 -1.04290 -3.14106 -1.08515 3.11139 1.01323 -3.11113 1.08541 -1.01276 -3.13791 -0.00126 0.00027 3.13692 0.00271 3.14002 -3.13614 0.00118 -0.00385 3.13942 -3.14051 0.00276 0.00241 -3.14088 -3.13490 0.00500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000012 0.004718 0.000812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.567937e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 2 7 26 27 28 4 5 13 14 6 15 16 7 8 9 17 18 10 11 19 20 21 22 12 23 12 24 25 1.4085 1.4098 1.0179 1.0267 1.0293 1.5564 1.5226 1.1069 1.1125 1.5452 1.1081 1.1085 1.4364 1.4122 1.5439 1.1094 1.11 1.4226 1.4153 1.0978 1.1063 1.1063 1.1056 1.4114 1.0953 1.4118 1.0949 1.0964 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 7 1 1 27 4 4 4 5 5 13 3 3 3 6 6 15 3 3 7 4 4 4 9 9 17 1 1 5 5 5 11 6 6 6 20 20 21 7 7 12 8 8 12 10 10 11 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 7 26 26 27 28 28 5 13 14 13 14 14 6 15 16 15 16 16 7 8 8 9 17 18 17 18 18 5 10 10 11 19 19 20 21 22 21 22 22 12 23 23 12 24 24 11 25 25 124.1416 114.5371 119.6527 113.0973 113.8163 113.0631 113.6748 108.2972 108.8007 109.1078 111.0872 105.5184 112.7598 108.6381 109.9661 109.6299 109.5534 106.0696 121.3353 120.4073 118.2452 112.8251 109.239 109.3035 109.6184 109.4592 106.1773 119.6993 120.5799 119.7206 122.2504 118.2423 119.5071 111.0172 110.9471 111.5159 107.5669 107.7979 107.8257 120.4817 119.7623 119.7555 118.8724 120.4419 120.6853 120.4287 119.3616 120.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 26 26 2 2 26 26 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 3 3 3 15 15 15 16 16 16 3 3 8 8 3 3 7 7 4 4 4 17 17 17 18 18 18 1 1 5 5 5 5 19 19 7 7 23 23 8 8 24 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 2 2 2 2 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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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|-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 0 148.12040000000002 AuxInfo=1/0/N:9,6,4,11,12,3,8,10,5,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28NNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s5;s6;s7;s8;s10s11;s3;s3;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430611 0.000000 2.936194 4.249537 0.000000 3.486318 4.479177 1.536747 0.000000 2.474290 3.712995 1.504769 2.510772 0.000000 4.554528 5.504812 2.538212 1.534414 3.872730 0.000000 1.438919 2.467310 2.558990 3.314828 1.420536 4.671534 0.000000 3.742285 4.864364 2.504218 3.393201 1.398361 4.739954 2.426575 0.000000 5.538306 6.222653 3.897584 2.531892 5.042171 1.526797 5.714378 5.838578 0.000000 2.466876 2.930293 3.839820 4.561221 2.445897 5.996474 1.407092 2.793116 6.957570 0.000000 4.245017 5.113316 3.803402 4.614053 2.437588 6.044553 2.808818 1.399231 7.052512 2.421802 0.000000 3.744737 4.310390 4.319238 5.088694 2.814921 6.574666 2.430728 2.415931 7.539764 1.397006 1.394940 0.000000 3.957244 5.315821 1.110067 2.176488 2.155904 2.788290 3.434255 2.619143 4.201565 4.577233 4.003565 4.798137 0.000000 2.658751 4.001927 1.109712 2.190423 2.162660 2.750008 2.767900 3.337241 4.184063 4.126940 4.528439 4.836906 1.751594 0.000000 4.208585 5.131900 2.174132 1.107827 2.764717 2.178602 3.718737 3.216481 2.770036 4.755006 4.368763 5.018877 2.515764 3.100848 0.000000 2.970673 3.683701 2.184289 1.106868 2.730060 2.176951 3.050553 3.784461 2.761266 4.249288 4.797839 4.985218 3.098446 2.594634 1.760484 0.000000 5.267907 6.362020 2.770189 2.177109 4.182037 1.107785 5.211787 4.825173 2.167640 6.508647 6.199142 6.921545 2.559125 3.048959 2.541288 3.094617 0.000000 4.335724 5.258226 2.771987 2.177955 4.154814 1.107823 4.752857 5.218591 2.167318 6.144678 6.506607 6.894270 3.127923 2.520236 3.096758 2.546889 1.767118 0.000000 4.624376 5.816999 2.693302 3.491363 2.155189 4.640461 3.416860 1.090251 5.731024 3.883325 2.153874 3.399946 2.376145 3.625403 3.137557 4.143604 4.490492 5.241680 0.000000 6.056926 6.743699 4.227898 2.801663 5.219583 2.183669 6.003254 5.787353 1.096038 7.135113 6.946837 7.545068 4.421563 4.754952 2.585838 3.118861 2.538737 3.091946 5.569960 0.000000 5.268586 5.716968 4.230109 2.804204 5.199650 2.183675 5.611840 6.120999 1.096190 6.807415 7.224721 7.522631 4.773642 4.435071 3.135627 2.579579 3.092164 2.536550 6.192839 1.766253 0.000000 6.394588 7.080669 4.708909 3.490482 5.975061 2.177370 6.668543 6.780302 1.095942 7.956559 8.042896 8.561245 4.886440 4.852149 3.779214 3.773497 2.503575 2.504531 6.600953 1.766461 1.766149 0.000000 2.705333 2.660491 4.728297 5.370276 3.436963 6.758823 2.173878 3.879057 7.652302 1.086357 3.397882 2.145437 5.542145 4.861595 5.639712 4.895254 7.363959 6.806035 4.969181 7.891272 7.376218 8.641108 0.000000 5.331926 6.176657 4.662574 5.428645 3.418092 6.812606 3.895926 2.158640 7.779120 3.408297 1.087121 2.158659 4.676794 5.449185 5.030735 5.703053 6.853168 7.359690 2.475813 7.559492 8.023610 8.756073 4.294492 0.000000 4.617627 4.967935 5.408338 6.143639 3.904064 7.643133 3.414931 3.405091 8.561145 2.154072 2.157780 1.089157 5.863561 5.905859 6.021471 5.988043 7.996490 7.968733 4.300522 8.527064 8.503761 9.598268 2.461254 2.490341 0.000000 1.036891 1.994929 2.513967 2.806190 2.606412 3.666473 2.077929 3.991494 4.626089 3.333658 4.765161 4.500315 3.578145 2.115629 3.693473 2.269078 4.454099 3.360333 4.703223 5.244789 4.356471 5.428203 3.688390 5.835115 5.450419 0.000000 2.061160 1.026189 4.584920 4.666173 3.837570 5.840487 2.569878 4.805113 6.425755 2.684003 4.865290 3.964007 5.648534 4.570444 5.122047 3.805248 6.712885 5.768068 5.793496 6.803551 5.876712 7.362982 2.322243 5.875125 4.511258 2.651294 0.000000 1.996525 1.027737 4.932227 5.365375 4.296668 6.369914 2.957760 5.371254 7.171990 3.130125 5.468336 4.510577 5.938720 4.574502 6.039121 4.647263 7.174169 6.042211 6.369804 7.725019 6.689546 7.996883 2.587415 6.507303 5.030884 2.730307 1.645276 0.000000 1.3205224 0.5428037 0.4159013 -9.89524 -9.89445 -9.89278 -9.89164 -9.88975 -9.88773 -9.87678 -0.90175 -0.78324 -0.73089 -0.72008 -0.68866 -0.65474 -0.63566 -0.57566 -0.54035 -0.52758 -0.51992 -0.47283 -0.45609 -0.44462 -0.42287 -0.41374 -0.38864 -0.38693 -0.38331 -0.37042 -0.35695 -0.34081 -0.32856 -0.31349 -0.30472 -0.29718 -0.29640 -0.28063 -0.27630 -0.25625 -0.21812 -0.21193 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02859 -14.01112 -9.93545 -9.90189 -9.89551 -9.89524 -9.89445 -9.89278 -9.89164 -9.88975 -9.88773 -9.87678 -0.90175 -0.78324 -0.73089 -0.72008 -0.68866 -0.65474 -0.63566 -0.57566 -0.54035 -0.52758 -0.51992 -0.47283 -0.45609 -0.44462 -0.42287 -0.41374 -0.38864 -0.38693 -0.38331 -0.37042 -0.35695 -0.34081 -0.32856 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-0.27682 -0.06471 0.00737 0.06132 -0.14583 -0.25724 0.24928 0.10222 -0.01539 0.06549 -0.03873 0.12092 -0.09487 0.15628 0.01582 0.01942 0.02756 -0.05686 -0.02802 0.02370 0.11174 -0.11586 0.05226 0.21551 -0.06532 -0.36731 -0.00079 -0.43129 -0.34649 -0.13185 0.21110 -0.35335 -0.39259 -0.79119 0.23349 -0.03557 0.16158 0.07345 -0.74640 -0.36506 0.12924 0.12008 0.19713 -0.54084 1.55957 -0.05059 0.14860 0.87173 -0.33155 0.72986 0.09570 -0.15393 -0.11825 -0.17034 0.09616 -0.01492 0.04527 -0.01865 0.29178 -0.14620 0.11435 0.14311 0.11887 0.32901 0.09387 -0.04941 0.11349 0.06801 0.08222 0.13563 0.00338 -0.00669 -0.00694 0.01366 0.01563 0.01538 0.01357 0.01856 -0.02793 -0.00915 -0.08654 0.02860 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15936 0.83091 0.83622 0.79947 0.99119 0.89789 1.13748 0.19149 0.11694 0.41967 1.15948 0.83091 0.85811 0.78078 1.13310 0.96881 0.91866 0.42492 0.28636 0.16364 1.17423 0.81416 0.71861 0.69464 0.87140 0.93022 0.88679 0.07443 0.29780 0.14429 1.17431 0.81422 0.72702 0.60428 0.86220 0.91911 0.87585 0.04817 0.22738 0.11775 1.17431 0.81392 0.75086 0.36917 0.89441 0.91316 0.80580 -0.12655 -0.17300 0.17525 1.17428 0.81428 0.72502 0.59882 0.86184 0.91710 0.88282 0.05919 0.19083 0.11761 1.17439 0.81384 0.76234 0.39327 0.91603 0.84648 0.81296 -0.03811 -0.05076 0.19794 1.17437 0.81401 0.75342 0.53253 0.91517 0.92984 0.78275 0.11868 0.15048 0.24807 1.17422 0.81434 0.72609 0.67477 0.90530 0.92281 0.89175 0.19492 0.23278 0.17055 1.17429 0.81406 0.74618 0.51198 0.89600 0.93643 0.81625 0.06626 0.17713 0.27130 1.17435 0.81415 0.75110 0.50682 0.90719 0.93434 0.79266 0.03861 0.11890 0.22893 1.17439 0.81412 0.75467 0.51843 0.92501 0.91816 0.77800 0.14898 -0.03019 0.23331 0.51283 0.26136 0.51321 0.27135 0.51341 0.26898 0.51603 0.27907 0.51463 0.28556 0.51480 0.28887 0.52019 0.24278 0.51479 0.26993 0.51472 0.27009 0.51530 0.26441 0.51918 0.24971 0.52031 0.25237 0.51982 0.25423 0.49877 0.20393 0.50476 0.21937 0.50588 0.21096 0.1169 -0.2520 0.6008 0.6619 -67.6789 -72.3047 -76.8088 -4.9982 -4.2606 1.5109 4.5852 -0.0405 -4.5447 -4.9982 -4.2606 1.5109 -60.5219 -33.8711 2.4968 -35.5698 5.4775 6.8333 -9.3881 -1.6608 -0.6923 -3.0391 -2525.7954 -977.8783 -243.7910 -6.3849 -74.0562 -54.2074 -33.9579 -28.6668 -16.2846 -532.4355 -488.2305 -201.0733 -10.4574 -22.8781 -8.6837 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 0 148.12040000000002 AuxInfo=1/0/N:9,6,4,11,12,3,8,10,5,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28NNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s5;s6;s7;s8;s10s11;s3;s3;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.408490 0.000000 2.927889 4.325382 0.000000 3.386123 4.695583 1.556387 0.000000 2.461240 3.778266 1.522584 2.577539 0.000000 4.517062 5.728367 2.582783 1.545200 3.948991 0.000000 1.409829 2.490061 2.580006 3.334850 1.436447 4.719571 0.000000 3.735355 4.931452 2.547415 3.524214 1.412233 4.866665 2.444960 0.000000 5.473619 6.545085 3.963729 2.573369 5.150585 1.543921 5.776751 6.015997 0.000000 2.460090 2.929817 3.877569 4.605599 2.472514 6.063088 1.422589 2.810077 7.039862 0.000000 4.257894 5.180527 3.864136 4.750031 2.475965 6.180679 2.848066 1.415254 7.238781 2.450217 0.000000 3.749763 4.339464 4.373030 5.182547 2.850857 6.679776 2.460246 2.434265 7.677618 1.411398 1.411791 0.000000 3.978461 5.366481 1.106905 2.174694 2.155665 2.814480 3.459684 2.632309 4.244607 4.617417 4.040877 4.843809 0.000000 2.739470 4.012559 1.112537 2.185439 2.185157 2.770311 2.819435 3.362754 4.223140 4.192028 4.582460 4.902080 1.766899 0.000000 4.067859 5.372786 2.180035 1.108095 2.820329 2.183103 3.716561 3.368199 2.809481 4.779336 4.518976 5.107857 2.498289 3.092700 0.000000 2.809735 3.961712 2.197558 1.108477 2.804357 2.182402 3.063416 3.926934 2.801112 4.291826 4.952071 5.089625 3.096098 2.581767 1.771043 0.000000 5.250841 6.539869 2.802500 2.179007 4.236514 1.109381 5.252493 4.923323 2.182791 6.566198 6.307181 7.008380 2.579156 3.064611 2.535814 3.095592 0.000000 4.345318 5.436431 2.810627 2.180272 4.222141 1.109959 4.808975 5.318448 2.181166 6.217625 6.622198 6.992877 3.155764 2.537906 3.097037 2.541391 1.774508 0.000000 4.616509 5.893732 2.724629 3.643066 2.160245 4.780492 3.435654 1.097753 5.938063 3.907813 2.176787 3.429355 2.361599 3.622038 3.339683 4.305712 4.597689 5.338236 0.000000 5.959644 7.084614 4.286904 2.840357 5.321746 2.198389 6.050524 5.972692 1.106345 7.202186 7.137829 7.676550 4.455244 4.790419 2.624773 3.160384 2.549855 3.108181 5.800808 0.000000 5.171399 6.071425 4.289166 2.838860 5.306916 2.197488 5.664076 6.301036 1.106329 6.880602 7.415990 7.658953 4.811246 4.466754 3.171271 2.613925 3.108517 2.546831 6.404092 1.785163 0.000000 6.362691 7.394024 4.781192 3.537280 6.086008 2.204097 6.742993 6.953230 1.105573 8.049939 8.227010 8.703954 4.938093 4.897733 3.825547 3.818866 2.530553 2.528166 6.797286 1.787183 1.787486 0.000000 2.696387 2.598115 4.760796 5.379265 3.465060 6.794660 2.184126 3.905374 7.686290 1.095304 3.439505 2.173984 5.588222 4.931804 5.622534 4.887403 7.401479 6.857125 5.003114 7.904798 7.391188 8.690921 0.000000 5.352764 6.253471 4.731557 5.589519 3.462712 6.970148 3.942936 2.184481 7.998830 3.445379 1.094898 2.183949 4.718400 5.503063 5.219991 5.885653 6.979277 7.488385 2.510704 7.793077 8.251572 8.970738 4.347063 0.000000 4.628092 4.984028 5.469342 6.240959 3.947183 7.752273 3.448329 3.433317 8.701616 2.170594 2.180085 1.096356 5.919967 5.979307 6.115009 6.094163 8.089512 8.071852 4.342420 8.661288 8.641360 9.744462 2.492568 2.522199 0.000000 1.017893 2.052005 2.546348 2.911935 2.653557 3.780322 2.108005 4.052277 4.790992 3.374423 4.843732 4.562198 3.598709 2.094462 3.801771 2.401445 4.539959 3.447454 4.759516 5.414035 4.528343 5.588815 3.705434 5.922360 5.512823 0.000000 2.042690 1.026713 4.897463 5.040166 4.247596 6.142598 2.906436 5.301357 6.771624 3.064517 5.402908 4.437615 5.967092 4.751718 5.581593 4.173696 7.022019 5.962547 6.300558 7.221646 6.187110 7.671397 2.528084 6.443430 4.957387 2.759768 0.000000 2.052869 1.029340 4.808834 5.431965 4.117172 6.478545 2.803869 5.136604 7.417426 2.946496 5.229933 4.285919 5.763013 4.427200 6.105970 4.818649 7.201518 6.142672 6.128790 7.963635 7.011545 8.247735 2.466033 6.259399 4.813906 2.713543 1.715138 0.000000 1.3039397 0.5235228 0.4008656 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= 149 149 149 150 150 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 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= 5130 LenP2D= 17417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.86D-04 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.181141790046 -499.265621768447 -0.084479978401 -499.429999474058 -0.164377705612 -499.432839815968 -0.002840341909 -499.445994291398 -0.013154475430 -499.446348805830 -0.000354514432 -499.446360509787 -0.000011703958 -499.446365112807 -0.000004603020 -499.446402818548 -0.000037705741 -499.446402762230 0.000000056319 -499.446402994157 -0.000000231928 -499.446403034678 -0.000000040521 -499.446403042738 -0.000000008059 -499.446403042844 -0.000000000107 -499.446403042859 -0.000000000014 -499.446403042864 -0.000000000006 -499.446403043 16 4.971998982194e+02 -2.527699297972e+03 8.473452688752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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. 4.60116308e-02 -9.91438783e-02 2.36371877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021737562 -0.014903662 0.010918830 -0.016368623 0.012564318 -0.007704523 -0.000429799 0.000861427 -0.007608528 0.004426359 -0.000435792 -0.001662381 0.002436785 -0.001548011 -0.006708963 0.001102923 0.000131822 0.000048546 0.004473171 0.012746105 -0.010143817 -0.000109802 -0.004025767 0.000939459 0.006135721 0.000714793 -0.000007279 -0.002157340 0.005581470 0.002594124 -0.004115178 -0.012128821 0.001604857 -0.009047312 0.000340442 0.004181895 -0.000628140 0.000283598 0.003346393 0.001921435 0.001342631 0.001455032 -0.000021078 -0.000806628 -0.000836310 0.000169440 0.002175950 0.000425638 -0.000941076 -0.001209170 -0.000217987 -0.000934032 0.001085899 -0.000351700 0.003308625 -0.002870852 -0.001744848 -0.000998419 -0.005557155 0.003648117 -0.002138925 0.005477094 0.003036848 0.006607578 0.000538665 -0.001411976 -0.002539682 0.006002619 0.000437204 -0.002822090 -0.004974340 0.000505526 -0.004507092 -0.000093637 0.001285641 -0.009255634 -0.002398105 -0.004352482 0.003885546 -0.005856286 0.010278545 0.000809077 0.006961395 -0.001955862 0.021737562 0.005656295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.454720793088 -499.454797407448 -0.000076614360 -499.454798353356 -0.000000945908 -499.454798555360 -0.000000202004 -499.454798708838 -0.000000153477 -499.454798719874 -0.000000011037 -499.454798720273 -0.000000000398 -499.454798720308 -0.000000000035 -499.454798720303 0.000000000005 -499.454798720 9 4.967687920698e+02 -2.514023561757e+03 8.408632935295e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.029652 -14.014940 -9.937681 -9.900775 -9.897306 -9.894391 -9.892190 -9.891370 -9.890267 -9.888604 -9.885691 -9.879974 -0.900884 -0.774279 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1.287531 1.789381 1.406694 1.563428 1.457233 1.487203 1.576228 1.603100 2.080362 1.503000 1.755339 2.154924 2.053784 1.757944 2.097319 2.135675 1.708445 2.115014 2.276269 2.162336 1.981292 2.200027 2.378373 1.910909 2.064104 1.876306 2.017097 2.449375 2.579029 2.293833 2.138551 2.102507 2.513034 2.238169 2.342464 2.878193 3.045392 3.113601 2.954334 2.985674 2.767894 3.001472 3.015730 3.081709 3.006944 2.563760 2.864253 2.681614 2.585056 2.760108 2.916846 2.740517 2.582972 2.780960 2.627310 2.602178 2.914119 2.867728 2.802384 2.934361 2.841059 2.947561 3.794721 57.409990 57.415351 57.409887 57.405769 57.402591 57.384494 57.385054 57.396939 57.390055 57.382101 80.084471 80.058387 4.967687920698D+02 PT2082.300S 2017-10-26T08:31:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.380626 -0.524765 -0.606552 -0.370301 0.402672 -0.341818 0.171617 -0.419317 -0.707528 -0.409883 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15906 0.83130 0.81035 0.73723 0.99663 0.88270 1.22378 0.21005 0.10898 0.45963 1.15930 0.83122 0.83854 0.74640 1.08276 0.99334 0.98393 0.34346 0.34804 0.20805 1.17426 0.81416 0.71886 0.70046 0.86442 0.92582 0.88148 0.07748 0.27449 0.15196 1.17432 0.81423 0.72550 0.61320 0.85183 0.92286 0.87273 0.04322 0.22446 0.12041 1.17433 0.81398 0.74845 0.37632 0.88365 0.90108 0.81335 -0.10790 -0.16315 0.15845 1.17431 0.81429 0.72469 0.60508 0.85616 0.91491 0.87839 0.06029 0.18593 0.12321 1.17441 0.81387 0.76323 0.37470 0.90964 0.84544 0.80974 -0.06864 -0.02486 0.15906 1.17441 0.81404 0.75261 0.55242 0.90750 0.91824 0.78286 0.11611 0.14178 0.25319 1.17426 0.81436 0.72479 0.68551 0.89653 0.91713 0.88586 0.19057 0.23312 0.17322 1.17431 0.81411 0.74341 0.52951 0.88852 0.92604 0.82025 0.10938 0.15893 0.26707 1.17437 0.81420 0.74919 0.51797 0.89618 0.92232 0.79962 0.05425 0.12228 0.22407 1.17442 0.81414 0.75486 0.52978 0.91584 0.90780 0.77722 0.14810 -0.02913 0.22822 0.51401 0.26709 0.51307 0.29973 0.51309 0.27587 0.51389 0.27781 0.51405 0.28940 0.51412 0.29680 0.51731 0.25612 0.51070 0.27676 0.51079 0.27806 0.51130 0.27270 0.51515 0.26530 0.51645 0.26168 0.51681 0.26482 0.49821 0.18783 0.49968 0.20857 0.49853 0.21521 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.419711 -0.535036 -0.583401 -0.362762 0.401431 -0.337265 0.243403 -0.413163 -0.695348 -0.431532 -0.274445 -0.221252 0.218895 0.187202 0.211039 0.208303 0.196545 0.189082 0.226573 0.212542 0.211149 0.215996 0.219555 0.221872 0.218364 0.313957 0.291749 0.286258 0.00000 8.43460897e-02 2.78177230e-01 -5.21400414e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2144 0.7071 -0.0133 0.7390 -68.7224 -70.7556 -75.6026 -4.8788 -3.4344 1.9619 2.9711 0.9379 -3.9091 -4.8788 -3.4344 1.9619 -58.9130 -27.8996 -4.0424 -33.4137 6.7213 4.8100 -10.5198 5.0472 1.4306 -2.5641 -2647.3963 -1013.1655 -240.3591 -3.0613 -75.3328 -38.1365 -2.9199 -27.7904 -27.6387 -550.7079 -506.3587 -184.2362 -14.7208 -18.6630 -12.8729 0 -499.4547987 7.919E-9 2.03E-5 2.2089501,0.6973425,-2.9062926,-3.6272874,-2.5533621,1.4586049 C01 [X(C10H16N2)] 0.0843461 0.2781772 -0.005214 @ -0.000027873 -0.000082451 0.000018732 0.000040894 -0.000031004 -0.000033270 0.000003667 0.000003128 0.000014424 0.000003491 0.000009260 -0.000002693 -0.000005634 -0.000034670 0.000002175 -0.000001923 0.000001255 0.000002412 0.000050782 0.000111228 -0.000007306 -0.000001450 0.000011668 0.000009757 -0.000000688 0.000010418 -0.000007545 -0.000019950 -0.000014919 0.000006693 0.000002425 -0.000016507 0.000011092 0.000012371 0.000010604 0.000001098 0.000001664 -0.000006787 0.000004159 -0.000002652 -0.000006082 -0.000009462 0.000002773 0.000003106 0.000003007 -0.000001461 0.000003469 -0.000004238 0.000002091 0.000002204 -0.000000692 -0.000001675 0.000002908 -0.000006962 0.000006928 -0.000004956 0.000010918 0.000002402 0.000012485 0.000000594 0.000000293 0.000012819 -0.000006383 -0.000000248 0.000009509 -0.000006283 -0.000002933 0.000000040 -0.000001134 0.000006752 -0.000003953 0.000014937 0.000001605 -0.000003012 0.000009881 -0.000043645 0.000019956 -0.000005366 -0.000009339 -0.000006889 -0.000004765 -0.000018667 -0.000012827 -0.000013780 148.12040000000002 AuxInfo=1/0/N:9,6,4,11,12,3,8,10,5,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28NNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s5;s6;s7;s8;s10s11;s3;s3;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000187950 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:9,6,4,11,12,3,8,10,5,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28NNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s5;s6;s7;s8;s10s11;s3;s3;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26928.inp" -scrdir="/scratch/" chk=000187950-Freq.chk nprocshared=4 mem=7GB #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 000187950 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000179 0.000055 0.095653 0.029635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.312050e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.9366437956 152 352 152 45 45 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 0 148.12040000000002 AuxInfo=1/0/N:9,6,4,11,12,3,8,10,5,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28NNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s5;s6;s7;s8;s10s11;s3;s3;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.408490 0.000000 2.927888 4.325382 0.000000 3.386123 4.695582 1.556387 0.000000 2.461241 3.778267 1.522584 2.577539 0.000000 4.517062 5.728367 2.582783 1.545201 3.948991 0.000000 1.409830 2.490062 2.580006 3.334849 1.436447 4.719571 0.000000 3.735356 4.931453 2.547416 3.524214 1.412233 4.866666 2.444960 0.000000 5.473618 6.545084 3.963729 2.573369 5.150585 1.543921 5.776751 6.015998 0.000000 2.460091 2.929818 3.877569 4.605599 2.472515 6.063089 1.422590 2.810077 7.039862 0.000000 4.257894 5.180527 3.864135 4.750031 2.475965 6.180679 2.848066 1.415254 7.238780 2.450217 0.000000 3.749764 4.339465 4.373030 5.182546 2.850858 6.679777 2.460246 2.434265 7.677618 1.411398 1.411791 0.000000 3.978461 5.366480 1.106905 2.174694 2.155664 2.814480 3.459683 2.632309 4.244607 4.617417 4.040877 4.843809 0.000000 2.739470 4.012560 1.112536 2.185439 2.185157 2.770311 2.819435 3.362754 4.223140 4.192028 4.582459 4.902081 1.766899 0.000000 4.067859 5.372786 2.180035 1.108095 2.820329 2.183103 3.716561 3.368199 2.809481 4.779336 4.518975 5.107856 2.498288 3.092699 0.000000 2.809736 3.961712 2.197558 1.108476 2.804357 2.182401 3.063417 3.926934 2.801112 4.291826 4.952071 5.089625 3.096098 2.581766 1.771043 0.000000 5.250841 6.539869 2.802501 2.179008 4.236514 1.109381 5.252493 4.923324 2.182790 6.566199 6.307181 7.008380 2.579156 3.064611 2.535814 3.095591 0.000000 4.345318 5.436431 2.810627 2.180272 4.222141 1.109959 4.808975 5.318449 2.181165 6.217625 6.622198 6.992877 3.155764 2.537906 3.097036 2.541390 1.774508 0.000000 4.616509 5.893733 2.724629 3.643066 2.160244 4.780492 3.435654 1.097753 5.938063 3.907813 2.176787 3.429355 2.361598 3.622037 3.339683 4.305712 4.597689 5.338236 0.000000 5.959644 7.084614 4.286905 2.840358 5.321747 2.198390 6.050525 5.972693 1.106345 7.202186 7.137829 7.676551 4.455245 4.790419 2.624773 3.160383 2.549856 3.108181 5.800809 0.000000 5.171399 6.071424 4.289166 2.838860 5.306916 2.197489 5.664076 6.301037 1.106330 6.880602 7.415990 7.658953 4.811246 4.466753 3.171271 2.613924 3.108517 2.546831 6.404092 1.785163 0.000000 6.362691 7.394024 4.781193 3.537280 6.086008 2.204097 6.742994 6.953231 1.105573 8.049940 8.227010 8.703954 4.938093 4.897733 3.825548 3.818866 2.530553 2.528166 6.797286 1.787184 1.787487 0.000000 2.696387 2.598115 4.760796 5.379265 3.465061 6.794660 2.184127 3.905374 7.686290 1.095305 3.439505 2.173984 5.588222 4.931805 5.622534 4.887403 7.401479 6.857125 5.003114 7.904798 7.391187 8.690922 0.000000 5.352765 6.253471 4.731556 5.589518 3.462712 6.970147 3.942935 2.184480 7.998829 3.445378 1.094898 2.183948 4.718399 5.503063 5.219991 5.885653 6.979276 7.488385 2.510704 7.793076 8.251571 8.970738 4.347063 0.000000 4.628093 4.984028 5.469342 6.240959 3.947183 7.752273 3.448329 3.433316 8.701616 2.170593 2.180085 1.096356 5.919966 5.979307 6.115008 6.094163 8.089512 8.071852 4.342420 8.661288 8.641359 9.744462 2.492568 2.522199 0.000000 1.017892 2.052005 2.546348 2.911935 2.653558 3.780322 2.108005 4.052277 4.790992 3.374423 4.843732 4.562199 3.598709 2.094462 3.801772 2.401446 4.539959 3.447454 4.759516 5.414036 4.528343 5.588816 3.705434 5.922360 5.512823 0.000000 2.042690 1.026712 4.897462 5.040166 4.247596 6.142598 2.906436 5.301357 6.771623 3.064518 5.402909 4.437616 5.967091 4.751718 5.581593 4.173696 7.022019 5.962547 6.300558 7.221646 6.187109 7.671398 2.528084 6.443430 4.957387 2.759767 0.000000 2.052869 1.029340 4.808833 5.431965 4.117172 6.478545 2.803869 5.136605 7.417426 2.946496 5.229933 4.285919 5.763012 4.427200 6.105970 4.818650 7.201518 6.142672 6.128790 7.963635 7.011544 8.247736 2.466033 6.259398 4.813906 2.713543 1.715138 0.000000 C10H16N2 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 0 148.12040000000002 AuxInfo=1/0/N:9,6,4,11,12,3,8,10,5,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28NNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s5;s6;s7;s8;s10s11;s3;s3;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3039393 0.5235228 0.4008656 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= 5130 LenP2D= 17417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.86D-04 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= 149 149 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.196141370332 -499.276451008471 -0.080309638139 -499.435553067325 -0.159102058854 -499.437016089505 -0.001463022180 -499.454132052895 -0.017115963390 -499.454518481743 -0.000386428847 -499.454531122308 -0.000012640566 -499.454538552442 -0.000007430134 -499.454817320638 -0.000278768196 -499.454817152646 0.000000167992 -499.454817556737 -0.000000404091 -499.454817599919 -0.000000043182 -499.454817609140 -0.000000009220 -499.454817609352 -0.000000000212 -499.454817609361 -0.000000000009 -499.454817609358 0.000000000003 -499.454817609 16 4.967686734724e+02 -2.514023249983e+03 8.408631151052e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 5.53D-15 1.15D-09 XBig12= 2.60D+02 1.05D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 5.63D+01 1.51D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 2.17D-01 4.33D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 3.46D-05 5.73D-04. 40 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 3.65D-09 7.47D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 3.24D-13 4.88D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 2.72D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 380 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.509 -5.470 138.307 -13.116 -1.640 80.965 237.831 -14.269 270.015 -38.429 -3.105 132.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1099.300S 2017-10-26T08:36:03.000+02:00 -14.02965 -14.01494 -9.93769 -9.90078 -9.89731 -9.89440 -9.89219 -9.89138 -9.89027 -9.88861 -9.88569 -9.87997 -0.90088 -0.77428 -0.72223 -0.71726 -0.68060 -0.64755 -0.63007 -0.57208 -0.53695 -0.52553 -0.51456 -0.47040 -0.46482 -0.46031 -0.41963 -0.41213 -0.38630 -0.38132 -0.37600 -0.36378 -0.35447 -0.33563 -0.32328 -0.31239 -0.30096 -0.29341 -0.28974 -0.27758 -0.27517 -0.25637 -0.20911 -0.20684 -0.16501 -0.02447 -0.01038 0.04666 0.06533 0.08829 0.10860 0.11023 0.11715 0.12800 0.13368 0.13557 0.14253 0.14464 0.15622 0.16158 0.16291 0.17178 0.17800 0.17978 0.18709 0.20288 0.20859 0.21335 0.23293 0.23632 0.24799 0.26648 0.27480 0.27915 0.28110 0.29443 0.29907 0.30803 0.32989 0.33572 0.34087 0.35316 0.35708 0.36368 0.37868 0.38176 0.38906 0.39565 0.40357 0.42139 0.42422 0.43697 0.43913 0.45342 0.46689 0.47447 0.48062 0.49546 0.50927 0.53601 0.54748 0.57312 0.58087 0.61134 0.62900 0.64277 0.66869 0.68077 0.69807 0.72071 0.75431 0.80977 0.84245 0.89120 0.91169 0.93459 0.93674 0.94408 0.96334 0.97898 0.99311 1.01338 1.02587 1.05086 1.06915 1.09449 1.10245 1.10985 1.13385 1.14568 1.16789 1.19451 1.21068 1.24742 1.26541 1.32446 1.37919 1.45247 1.49648 1.50884 22.33625 22.52670 22.56358 22.59858 22.62399 22.66700 22.67807 22.68543 22.70724 22.79356 31.41045 31.52244 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.419690 -0.535035 -0.583317 -0.362790 0.401315 -0.337256 0.243267 -0.413089 -0.695340 -0.431387 -0.274482 -0.221230 0.218875 0.187196 0.211018 0.208329 0.196545 0.189074 0.226557 0.212537 0.211151 0.215999 0.219544 0.221885 0.218353 0.313962 0.291753 0.286257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.105728 0.042975 -0.177246 0.056557 0.401315 0.048363 0.243267 -0.186533 -0.055653 -0.211843 -0.052597 -0.002876 0.00000 -7.66344505e-02 2.78664157e-01 3.03815487e-02 1.48509230e+02 -5.46999241e+00 1.38306635e+02 -1.31157471e+01 -1.63965748e+00 8.09652138e+01 -0.0010 -0.0007 -0.0005 7.4060 11.9376 14.6714 47.2297 68.9853 75.9121 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 47.2070 68.8557 75.8758 88.4746 133.4145 173.9910 213.9774 233.1475 246.5004 275.8975 299.6079 329.3398 385.8589 469.0948 484.5040 524.9250 567.8461 571.4984 604.5233 638.1583 733.0395 735.3524 754.3422 785.2744 795.0178 835.5209 851.6838 897.9716 918.1273 934.8117 967.9430 1006.7252 1038.7445 1057.7232 1069.5268 1105.6350 1111.2184 1167.1173 1175.6955 1197.9428 1207.6187 1254.0255 1254.7988 1267.7224 1285.7685 1290.6263 1314.4084 1325.9608 1350.0156 1379.1260 1393.3160 1439.0574 1448.9182 1468.9533 1476.6009 1478.5448 1486.2930 1492.6112 1499.8040 1592.0994 1616.0744 1671.6874 2940.0879 2960.0358 2973.2740 2978.7066 3001.1170 3014.9304 3043.9596 3070.2050 3071.8827 3112.5244 3123.7212 3143.6791 3162.0951 3389.6956 3515.8445 3581.3929 3.7198 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