Gaussian 09 GINC-KIMIK2023 CBGUSER 000295544 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.15249999999997 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31N2N2C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;;s6;s1s5;s2s5;s3s6;s4s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1000.inp" -scrdir="/scratch/" chk=000295544.chk nprocshared=4 mem=7GB #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 000295544 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 14 14 12 12 12 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 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 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 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 R29 R30 R31 R32 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 3 8 4 9 4 10 11 8 9 16 17 7 10 12 11 13 14 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4217 1.2946 1.4217 1.2946 1.4169 1.4128 1.4128 1.5158 1.5158 1.1057 1.1131 1.4204 1.392 1.4952 1.392 1.4952 1.4969 1.4969 1.0918 1.0918 1.0979 1.0995 1.099 1.0995 1.0979 1.099 1.1038 1.0985 1.098 1.1038 1.098 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 4 1 1 4 2 2 3 8 8 8 9 9 16 7 7 10 6 6 11 1 1 5 2 2 5 3 3 6 4 4 7 6 6 6 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 29 29 30 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 4 10 10 3 11 11 9 16 17 16 17 17 10 12 12 11 13 13 5 14 14 5 15 15 6 18 18 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 124.3485 124.3483 125.219 115.4251 119.1956 125.2188 115.4251 119.1957 108.9751 111.8432 109.6087 111.8429 109.6092 104.8774 119.5927 120.6402 119.7662 119.5927 120.6401 119.7662 125.2547 118.6602 116.0851 125.2547 118.66 116.0853 121.2021 118.2942 120.5035 121.202 118.2942 120.5036 112.5828 111.1279 111.3026 106.9899 107.1251 107.4382 111.1291 112.5829 111.3015 106.9896 107.4383 107.1253 111.7654 111.1847 111.4318 106.956 107.0856 108.1909 111.7655 111.432 111.1844 107.0857 106.9559 108.1909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 8 8 3 3 9 9 4 4 1 1 10 10 1 1 4 4 2 2 3 3 9 9 16 16 17 17 8 8 16 16 17 17 10 10 12 12 7 7 12 12 7 7 7 10 10 10 6 6 13 13 6 6 6 11 11 11 1 1 1 5 5 5 2 2 2 5 5 5 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 3 8 8 4 4 9 9 4 4 4 4 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 10 5 14 3 11 5 15 2 11 2 11 6 18 6 18 7 19 7 19 1 14 1 14 1 14 2 15 2 15 2 15 11 13 11 13 3 18 3 18 20 21 22 20 21 22 4 19 4 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 -34.9548 149.7062 -2.1165 177.8931 34.9541 -149.7082 2.12 -177.8978 -0.0008 -175.1769 175.1766 0.0005 176.7695 -3.0777 1.131 -178.7163 -176.7689 3.0779 -1.1315 178.7153 59.2653 -120.7442 -176.5612 3.4294 -60.6839 119.3066 -59.2676 120.7497 176.5586 -3.424 60.6813 -119.3014 0.0004 -179.6449 179.6448 -0.0005 -1.1358 178.7081 179.2166 -0.9395 179.6565 -60.344 59.3599 -0.6997 119.2998 -120.9963 1.1355 -178.708 -179.2161 0.9405 60.3157 -179.6843 -59.3882 -119.329 0.671 120.9671 -0.1089 -119.5499 119.6652 179.8999 60.4588 -60.326 0.1139 -119.6605 119.5548 -179.9022 60.3234 -60.4614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6943 LenP2D= 23226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.72D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00665 0.00807 0.00808 0.00829 0.00830 0.01012 0.01508 0.01554 0.01603 0.01721 0.01828 0.01842 0.01917 0.01972 0.02046 0.02079 0.02087 0.02989 0.05799 0.06936 0.07173 0.07174 0.07196 0.07214 0.07317 0.07322 0.07367 0.07853 0.08842 0.10574 0.14186 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16061 0.16227 0.19264 0.21299 0.22662 0.23468 0.23892 0.24807 0.24831 0.24987 0.24988 0.24997 0.25878 0.29909 0.30048 0.32221 0.32703 0.32730 0.32888 0.33023 0.33224 0.33269 0.33560 0.33733 0.33749 0.33796 0.33813 0.33846 0.33885 0.33902 0.33915 0.33945 0.34608 0.34631 0.34838 0.38647 0.40241 0.40711 0.40856 0.42615 0.44216 0.45786 0.48649 0.64284 0.67794 RFO step: Lambda=-3.56613249D-06. 1 2 3 0.00149729 0.00000342 0.00000000 0.00003961 0.00003956 0.00003956 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 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D66 D67 D68 2.67654 2.48046 2.67654 2.48046 2.72630 2.69412 2.69412 2.89320 2.89320 2.08159 2.09684 2.71861 2.65358 2.86835 2.65358 2.86835 2.85583 2.85583 2.07069 2.07069 2.08416 2.09268 2.09281 2.09268 2.08416 2.09281 2.07969 2.09356 2.09259 2.07969 2.09259 2.09356 2.14358 2.14358 2.18587 2.02691 2.06350 2.18587 2.02691 2.06350 1.85030 1.95193 1.89691 1.95193 1.89692 1.91370 2.07337 2.10739 2.10211 2.07337 2.10740 2.10211 2.12016 2.09079 2.07201 2.12016 2.09079 2.07201 2.14492 2.03574 2.10251 2.14492 2.03573 2.10251 1.94052 1.94727 1.94772 1.88222 1.88227 1.86012 1.94727 1.94052 1.94772 1.88222 1.86012 1.88226 1.92097 1.93391 1.93431 1.90251 1.90871 1.86225 1.92097 1.93431 1.93391 1.90871 1.90251 1.86225 -0.63324 2.63714 -0.10011 3.01806 0.63324 -2.63714 0.10011 -3.01805 0.00000 -3.01034 3.01034 0.00000 3.07967 -0.06779 0.05742 -3.09004 -3.07967 0.06779 -0.05743 3.09003 1.21975 -1.89866 -2.93177 0.23300 -0.81660 2.34818 -1.21975 1.89866 2.93177 -0.23300 0.81660 -2.34818 0.00000 -3.11516 3.11514 -0.00002 -0.05773 3.08995 3.11023 -0.02528 -3.13238 -1.03039 1.04843 -0.01768 2.08432 -2.12005 0.05774 -3.08994 -3.11021 0.02530 1.03012 3.13213 -1.04870 -2.08461 0.01740 2.11976 0.00172 -2.10387 2.11535 3.12053 1.01494 -1.04903 -0.00172 -2.11534 2.10387 -3.12053 1.04903 -1.01494 -0.00016 -0.00005 -0.00016 -0.00005 -0.00014 0.00012 0.00012 -0.00018 -0.00018 -0.00002 0.00002 -0.00001 -0.00010 -0.00010 -0.00010 -0.00010 -0.00007 -0.00007 -0.00006 -0.00006 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 0.00003 -0.00002 -0.00003 0.00003 -0.00003 -0.00002 0.00025 0.00025 -0.00021 0.00018 0.00002 -0.00021 0.00018 0.00002 -0.00032 0.00010 0.00012 0.00010 0.00012 -0.00012 0.00004 -0.00010 0.00005 0.00004 -0.00010 0.00005 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00007 0.00008 -0.00001 -0.00007 0.00008 -0.00001 0.00006 0.00003 0.00003 -0.00007 -0.00006 -0.00001 0.00003 0.00006 0.00003 -0.00007 -0.00001 -0.00006 0.00008 -0.00003 0.00024 -0.00010 -0.00016 -0.00003 0.00008 0.00024 -0.00003 -0.00016 -0.00010 -0.00003 -0.00008 -0.00007 -0.00003 0.00010 0.00008 0.00007 0.00003 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00001 0.00012 -0.00002 0.00008 -0.00005 0.00008 -0.00005 -0.00012 0.00002 -0.00008 0.00005 -0.00008 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00010 0.00000 -0.00009 0.00003 0.00013 0.00004 0.00010 0.00009 0.00000 -0.00003 -0.00004 -0.00013 0.00066 0.00032 0.00066 0.00032 -0.00069 0.00033 0.00033 -0.00091 -0.00091 -0.00017 0.00008 -0.00047 -0.00011 -0.00002 -0.00011 -0.00002 0.00001 0.00001 -0.00031 -0.00031 -0.00040 -0.00029 -0.00030 -0.00029 -0.00040 -0.00030 -0.00008 -0.00031 -0.00028 -0.00008 -0.00028 -0.00031 0.00073 0.00073 -0.00079 0.00091 -0.00005 -0.00079 0.00091 -0.00005 -0.00117 0.00112 -0.00041 0.00112 -0.00041 -0.00052 -0.00001 -0.00021 0.00025 -0.00001 -0.00021 0.00025 -0.00048 0.00053 -0.00003 -0.00048 0.00053 -0.00003 0.00012 0.00007 -0.00018 0.00012 0.00007 -0.00018 0.00056 0.00020 0.00023 -0.00054 -0.00053 0.00000 0.00020 0.00056 0.00023 -0.00054 0.00000 -0.00053 0.00037 0.00008 0.00112 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0.00020 0.00113 0.00020 0.00113 -0.00057 0.00038 -0.00025 -0.00014 0.00038 -0.00025 -0.00014 -0.00010 -0.00033 0.00049 -0.00010 -0.00033 0.00049 -0.00079 0.00068 0.00010 -0.00079 0.00068 0.00010 0.00001 0.00009 0.00003 -0.00017 -0.00010 0.00013 0.00009 0.00001 0.00003 -0.00017 0.00013 -0.00010 0.00018 -0.00008 0.00075 -0.00066 -0.00051 0.00029 0.00018 0.00075 -0.00008 -0.00051 -0.00066 0.00029 -0.00073 -0.00002 -0.00071 0.00264 0.00072 0.00002 0.00071 -0.00264 0.00000 0.00075 -0.00075 0.00000 -0.00021 -0.00105 0.00050 -0.00034 0.00021 0.00105 -0.00050 0.00034 0.00169 -0.00162 0.00071 -0.00259 0.00088 -0.00242 -0.00169 0.00162 -0.00071 0.00259 -0.00088 0.00242 0.00000 0.00054 -0.00054 0.00000 -0.00050 0.00037 0.00004 0.00091 0.00145 0.00130 0.00155 0.00091 0.00076 0.00101 0.00050 -0.00037 -0.00004 -0.00091 -0.00126 -0.00141 -0.00151 -0.00072 -0.00087 -0.00097 -0.00138 -0.00062 -0.00141 0.00186 0.00263 0.00184 0.00138 0.00141 0.00062 -0.00187 -0.00184 -0.00263 -0.00058 0.00004 -0.00058 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-0.00071 0.00072 0.00000 0.00089 0.00132 0.00018 0.00061 0.00079 0.00048 0.00103 0.00153 0.00121 0.00176 -0.00089 -0.00132 -0.00019 -0.00061 -0.00044 -0.00075 -0.00099 -0.00117 -0.00148 -0.00172 -0.00285 -0.00122 -0.00302 0.00216 0.00379 0.00199 0.00285 0.00302 0.00122 -0.00216 -0.00199 -0.00380 2.67596 2.48050 2.67596 2.48050 2.72600 2.69434 2.69434 2.89253 2.89253 2.08147 2.09698 2.71878 2.65321 2.86787 2.65321 2.86787 2.85519 2.85519 2.07051 2.07051 2.08414 2.09252 2.09269 2.09252 2.08414 2.09269 2.07993 2.09350 2.09237 2.07993 2.09237 2.09350 2.14426 2.14426 2.18471 2.02773 2.06384 2.18471 2.02774 2.06384 1.84735 1.95317 1.89768 1.95317 1.89768 1.91262 2.07374 2.10693 2.10222 2.07374 2.10694 2.10222 2.11972 2.09092 2.07240 2.11972 2.09092 2.07240 2.14425 2.03648 2.10243 2.14425 2.03648 2.10243 1.94109 1.94756 1.94798 1.88151 1.88163 1.86026 1.94757 1.94109 1.94798 1.88151 1.86026 1.88163 1.92153 1.93391 1.93620 1.90091 1.90730 1.86273 1.92153 1.93620 1.93391 1.90730 1.90091 1.86273 -0.63413 2.63618 -0.10099 3.02234 0.63413 -2.63619 0.10099 -3.02233 0.00000 -3.01044 3.01044 0.00000 3.07873 -0.06914 0.05654 -3.09134 -3.07873 0.06914 -0.05654 3.09133 1.22220 -1.90132 -2.92900 0.23067 -0.81386 2.34580 -1.22220 1.90131 2.92900 -0.23067 0.81386 -2.34581 0.00000 -3.11588 3.11586 -0.00002 -0.05684 3.09126 3.11041 -0.02467 -3.13159 -1.02991 1.04946 -0.01615 2.08554 -2.11829 0.05684 -3.09126 -3.11039 0.02469 1.02968 3.13138 -1.04968 -2.08578 0.01592 2.11805 -0.00113 -2.10509 2.11232 3.12269 1.01874 -1.04704 0.00114 -2.11232 2.10509 -3.12269 1.04704 -1.01873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000086 0.004428 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.569744e-06 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 R29 R30 R31 R32 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 3 8 4 9 4 10 11 8 9 16 17 7 10 12 11 13 14 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4164 1.3126 1.4164 1.3126 1.4427 1.4257 1.4257 1.531 1.531 1.1015 1.1096 1.4386 1.4042 1.5179 1.4042 1.5179 1.5112 1.5112 1.0958 1.0958 1.1029 1.1074 1.1075 1.1074 1.1029 1.1075 1.1005 1.1079 1.1073 1.1005 1.1073 1.1079 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 4 1 1 4 2 2 3 8 8 8 9 9 16 7 7 10 6 6 11 1 1 5 2 2 5 3 3 6 4 4 7 6 6 6 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 29 29 30 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 4 10 10 3 11 11 9 16 17 16 17 17 10 12 12 11 13 13 5 14 14 5 15 15 6 18 18 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 122.8182 122.8181 125.241 116.1335 118.2298 125.241 116.1335 118.2298 106.0143 111.8373 108.6852 111.8373 108.6853 109.6467 118.7954 120.7448 120.4422 118.7954 120.7449 120.4423 121.4761 119.7934 118.7173 121.4761 119.7934 118.7173 122.895 116.639 120.4651 122.895 116.639 120.4651 111.1836 111.5701 111.5963 107.8432 107.846 106.5771 111.5706 111.1836 111.5959 107.8435 106.5771 107.8456 110.0637 110.8051 110.8281 109.0058 109.3611 106.6989 110.0637 110.8281 110.805 109.3611 109.0058 106.6989 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 D65 D66 D67 8 8 3 3 9 9 4 4 1 1 10 10 1 1 4 4 2 2 3 3 9 9 16 16 17 17 8 8 16 16 17 17 10 10 12 12 7 7 12 12 7 7 7 10 10 10 6 6 13 13 6 6 6 11 11 11 1 1 1 5 5 5 2 2 2 5 5 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 3 3 8 8 4 4 9 9 4 4 4 4 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 4 10 5 14 3 11 5 15 2 11 2 11 6 18 6 18 7 19 7 19 1 14 1 14 1 14 2 15 2 15 2 15 11 13 11 13 3 18 3 18 20 21 22 20 21 22 4 19 4 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 -36.2822 151.0972 -5.7359 172.9219 36.2822 -151.0973 5.736 -172.9218 -0.0001 -172.4798 172.4798 0.0001 176.4523 -3.884 3.2901 -177.0461 -176.4523 3.8839 -3.2903 177.0459 69.8865 -108.7854 -167.9782 13.35 -46.7876 134.5405 -69.8866 108.7852 167.9781 -13.3501 46.7875 -134.5407 -0.0001 -178.4857 178.4845 -0.0011 -3.3078 177.0408 178.2029 -1.4485 -179.4724 -59.0367 60.0704 -1.0128 119.4229 -121.4699 3.3081 -177.0406 -178.2016 1.4497 59.0214 179.4578 -60.0858 -119.4393 0.9971 121.4536 0.0986 -120.5428 121.2003 178.7934 58.152 -60.1049 -0.0983 -121.2 120.5431 -178.793 60.1052 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31N2N2C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;;s6;s1s5;s2s5;s3s6;s4s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.056606 0.000000 1.421661 2.520294 0.000000 2.520297 1.421660 1.416856 0.000000 2.497805 2.497806 2.972680 2.972678 0.000000 3.694632 4.241670 2.443669 2.825589 5.241396 0.000000 4.241672 3.694630 2.825590 2.443668 5.241397 1.420357 0.000000 1.294560 3.036263 2.402880 3.044719 1.515839 4.795565 5.148064 0.000000 3.036245 1.294561 3.044708 2.402878 1.515839 5.148062 4.795568 2.467754 0.000000 2.396226 3.779643 1.412833 2.440592 4.269621 1.392015 2.430614 3.568736 4.430995 0.000000 3.779646 2.396225 2.440593 1.412833 4.269621 2.430615 1.392015 4.431004 3.568741 2.795198 0.000000 4.889472 5.736440 3.807488 4.320732 6.612936 1.495186 2.533309 6.053299 6.626346 2.497975 3.803948 0.000000 5.736441 4.889471 4.320733 3.807487 6.612936 2.533309 1.495185 6.626348 6.053305 3.803947 2.497975 2.944383 0.000000 2.403227 4.362847 3.755880 4.500296 2.556170 6.078386 6.565668 1.496920 3.597958 4.755119 5.893739 7.219915 8.056010 0.000000 4.362870 2.403225 4.500304 3.755877 2.556172 6.565665 6.078375 3.598004 1.496920 5.893745 4.755106 8.056009 7.219899 4.337830 0.000000 3.389671 3.389668 4.051575 4.051572 1.105740 6.332817 6.332817 2.183504 2.183501 5.326166 5.326163 7.682460 7.682457 2.605897 2.605892 0.000000 2.843095 2.843088 3.003811 3.003803 1.113055 4.948760 4.948760 2.160810 2.160817 4.103452 4.103446 6.250823 6.250818 3.282845 3.282818 1.758849 0.000000 2.561794 4.666768 2.156467 3.421043 4.732371 2.161601 3.426825 3.765969 5.144620 1.091774 3.886723 2.712184 4.691827 4.687014 6.600154 5.702171 4.589670 0.000000 4.666770 2.561793 3.421043 2.156467 4.732372 3.426826 2.161601 5.144631 3.765979 3.886723 1.091774 4.691828 2.712186 6.600142 4.686993 5.702168 4.589664 4.978054 0.000000 4.846312 6.255548 4.026759 4.844267 6.795400 2.168351 3.460030 6.041872 7.009663 2.615170 4.598507 1.097899 4.034368 7.043051 8.473931 7.819471 6.458240 2.361617 5.572906 0.000000 5.556418 6.199938 4.453821 4.831503 7.357121 2.151682 2.853995 6.766897 7.204087 3.224100 4.160923 1.099537 2.914910 7.919998 8.571054 8.447458 7.092006 3.464946 4.932255 1.766309 0.000000 5.588428 6.223312 4.456550 4.830832 7.045411 2.153422 2.849902 6.653991 7.094370 3.235374 4.162378 1.098973 2.903703 7.873090 8.522191 8.092548 6.526526 3.489737 4.938771 1.767396 1.772276 0.000000 6.199959 5.556641 4.831525 4.453964 7.357211 2.853824 2.151696 7.204142 6.767087 4.160816 3.224282 2.914534 1.099536 8.571095 7.920236 8.447553 7.092040 4.932086 3.465234 3.973133 2.474754 3.034907 0.000000 6.255546 4.846304 4.844270 4.026760 6.795495 3.460031 2.168352 7.009702 6.041920 4.598507 2.615168 4.034371 1.097900 8.473944 7.043047 7.819575 6.458402 5.572905 2.361611 5.118477 3.973391 3.960083 1.766305 0.000000 6.223301 5.588216 4.830811 4.456407 7.045219 2.850072 2.153410 7.094281 6.653776 4.162485 3.235196 2.904076 1.098976 8.522143 7.872806 8.092335 6.526302 4.938940 3.489462 3.960333 3.035821 2.453767 1.772277 1.767401 0.000000 2.529525 4.997790 3.949332 4.920316 3.509185 6.085169 6.757429 2.164347 4.436709 4.709400 6.258507 7.081619 8.249036 1.103765 5.252215 3.694220 4.159042 4.429361 7.062440 6.769774 7.727663 7.821292 8.646499 8.771652 8.722707 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15967 0.83036 0.88146 0.72262 0.94008 1.08418 0.92812 -0.10949 0.27875 0.29426 1.15967 0.83036 0.88146 0.72262 0.94008 1.08419 0.92811 -0.10948 0.27874 0.29426 1.17432 0.81392 0.76041 0.37295 0.88540 0.90245 0.81333 -0.02219 -0.00906 0.21765 1.17432 0.81392 0.76041 0.37295 0.88541 0.90245 0.81333 -0.02221 -0.00906 0.21765 1.17420 0.81411 0.72488 0.68681 0.93729 0.87137 0.90212 0.25879 0.08088 0.17874 1.17435 0.81391 0.75567 0.37907 0.91644 0.91487 0.77172 -0.07551 -0.24303 0.20802 1.17435 0.81391 0.75567 0.37907 0.91644 0.91487 0.77172 -0.07551 -0.24304 0.20802 1.17450 0.81405 0.77387 0.36362 0.89349 0.84368 0.79124 -0.04920 0.08255 0.15312 1.17450 0.81405 0.77387 0.36361 0.89348 0.84369 0.79123 -0.04919 0.08254 0.15312 1.17435 0.81391 0.75193 0.56304 0.91731 0.94336 0.77106 0.17203 0.24307 0.24716 1.17435 0.81391 0.75193 0.56304 0.91731 0.94336 0.77106 0.17204 0.24306 0.24716 1.17416 0.81428 0.72391 0.72572 0.90427 0.92202 0.92388 0.18228 0.23335 0.22452 1.17416 0.81428 0.72391 0.72572 0.90427 0.92203 0.92388 0.18228 0.23336 0.22452 1.17419 0.81426 0.72747 0.71074 0.90626 0.91149 0.92642 0.19244 0.21084 0.22647 1.17419 0.81426 0.72747 0.71075 0.90627 0.91148 0.92642 0.19244 0.21083 0.22647 0.51132 0.25743 0.50211 0.23933 0.51561 0.22072 0.51561 0.22072 0.51434 0.24754 0.51108 0.26270 0.51156 0.26424 0.51108 0.26271 0.51434 0.24754 0.51156 0.26423 0.50647 0.23224 0.50943 0.26310 0.51033 0.25916 0.50647 0.23224 0.51033 0.25916 0.50943 0.26310 -1.1037 0.0000 -1.8068 2.1172 -69.5176 -90.1268 -91.3308 0.0010 2.2531 0.0006 14.1408 -6.4684 -7.6724 0.0010 2.2531 0.0006 -14.9696 0.0573 12.4581 2.5112 0.0141 1.3481 -4.9873 0.0189 1.6475 0.0001 -3429.4591 -1208.8367 -185.1228 -0.0352 -7.7798 -0.0390 -0.0195 -7.4835 -0.0176 -766.1606 -619.9294 -245.8023 -0.0012 0.7030 -0.0117 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 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31N2N2C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;;s6;s1s5;s2s5;s3s6;s4s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.077222 0.000000 1.416362 2.538812 0.000000 2.538813 1.416362 1.442693 0.000000 2.483053 2.483053 2.884656 2.884656 0.000000 3.729359 4.281949 2.485733 2.873041 5.169452 0.000000 4.281950 3.729359 2.873042 2.485733 5.169452 1.438627 0.000000 1.312603 3.041189 2.396706 3.045089 1.531017 4.836518 5.187517 0.000000 3.041187 1.312603 3.045088 2.396705 1.531017 5.187516 4.836518 2.445679 0.000000 2.411937 3.795682 1.425668 2.461639 4.194403 1.404215 2.446958 3.594587 4.443864 0.000000 3.795682 2.411937 2.461639 1.425669 4.194403 2.446958 1.404215 4.443865 3.594588 2.791401 0.000000 4.942491 5.799204 3.868469 4.390841 6.560532 1.517864 2.570249 6.116880 6.688057 2.536842 3.844914 0.000000 5.799205 4.942491 4.390841 3.868469 6.560526 2.570249 1.517864 6.688056 6.116878 3.844914 2.536842 2.990539 0.000000 2.445002 4.319012 3.774981 4.493694 2.617501 6.162314 6.625720 1.511241 3.515422 4.831719 5.902878 7.340830 8.136740 0.000000 4.319009 2.445002 4.493692 3.774980 2.617500 6.625719 6.162315 3.515421 1.511242 5.902876 4.831720 8.136739 7.340830 4.119239 0.000000 3.381460 3.381460 3.960766 3.960766 1.101531 6.236651 6.236651 2.193631 2.193631 5.236727 5.236727 7.598263 7.598256 2.697642 2.697642 0.000000 2.713145 2.713146 2.726439 2.726439 1.109598 4.660209 4.660209 2.159563 2.159564 3.830879 3.830880 5.989256 5.989247 3.411971 3.411973 1.807338 0.000000 2.558686 4.676622 2.152697 3.437792 4.663833 2.175496 3.449180 3.784528 5.147972 1.095763 3.886037 2.753167 4.740484 4.775951 6.581993 5.619056 4.354182 0.000000 4.676622 2.558687 3.437792 2.152697 4.663834 3.449180 2.175497 5.147973 3.784529 3.886037 1.095763 4.740483 2.753168 6.581996 4.775952 5.619057 4.354183 4.979789 0.000000 4.872172 6.295536 4.059101 4.891695 6.726490 2.174888 3.487337 6.082749 7.045087 2.634262 4.621538 1.102892 4.082195 7.155279 8.513307 7.719768 6.196293 2.385659 5.604909 0.000000 5.621994 6.267989 4.529935 4.911348 7.323553 2.183152 2.890852 6.842642 7.275043 3.271402 4.203513 1.107398 2.948031 8.043154 8.658760 8.394143 6.836480 3.512646 4.976790 1.786384 0.000000 5.651366 6.301225 4.524525 4.910495 6.989579 2.183533 2.898134 6.725787 7.170047 3.283456 4.222217 1.107466 2.962283 8.008330 8.633140 7.986669 6.273148 3.544368 5.013231 1.786472 1.775560 0.000000 6.268008 5.622121 4.911365 4.530016 7.323598 2.890758 2.183157 7.275077 6.842747 4.203461 3.271501 2.947815 1.107396 8.658796 8.043293 8.394187 6.836492 4.976706 3.512803 4.010380 2.495846 3.074322 0.000000 6.295532 4.872168 4.891695 4.059101 6.726538 3.487336 2.174887 7.045102 6.082767 4.621536 2.634260 4.082194 1.102892 8.513311 7.155286 7.719826 6.196373 5.604904 2.385653 5.165605 4.010525 4.028755 1.786387 0.000000 6.301215 5.651247 4.910479 4.524444 6.989461 2.898231 2.183529 7.169993 6.725657 4.222274 3.283361 2.962502 1.107468 8.633100 8.008186 7.986537 6.273015 5.013323 3.544220 4.028906 3.074857 2.524390 1.775560 1.786470 0.000000 2.543175 4.921088 3.954609 4.894932 3.540406 6.167991 6.807503 2.153171 4.329293 4.786231 6.245700 7.210210 8.320849 1.100525 4.997083 3.767146 4.229268 4.529606 7.017170 6.898442 7.853070 7.968977 8.721715 8.796782 8.835386 0.000000 3.179154 4.358540 4.394106 4.845203 2.894735 6.852967 7.149772 2.168079 3.430150 5.584596 6.265130 8.117738 8.633488 1.107864 3.623188 2.788180 3.895843 5.648180 6.803539 8.015416 8.749253 8.812932 9.152134 8.897739 9.217319 1.797954 0.000000 3.182668 5.036316 4.455791 5.195839 2.908884 6.762505 7.270076 2.167978 4.099818 5.434977 6.584756 7.882002 8.771079 1.107349 4.649760 2.658563 3.548930 5.306464 7.267265 7.641415 8.678511 8.451789 9.363467 9.163310 9.161269 1.801500 1.777246 0.000000 4.921083 2.543175 4.894929 3.954608 3.540406 6.807502 6.167993 4.329290 2.153172 6.245697 4.786233 8.320847 7.210215 4.997081 1.100525 3.767146 4.229271 7.017166 4.529609 8.796795 8.721686 8.835389 7.853245 6.898429 7.968835 5.767976 4.460472 5.639345 0.000000 5.036316 3.182666 5.195839 4.455790 2.908887 7.270076 6.762504 4.099819 2.167978 6.584755 5.434977 8.771083 7.881998 4.649763 1.107349 2.658567 3.548934 7.267265 5.306463 9.163284 9.363454 9.161323 8.678635 7.641448 8.451615 5.639350 4.178688 4.950929 1.801500 0.000000 4.358535 3.179155 4.845200 4.394106 2.894731 7.149770 6.852968 3.430145 2.168078 6.265127 5.584598 8.633485 8.117740 3.623185 1.107864 2.788174 3.895840 6.803535 5.648182 8.897745 9.152063 9.217371 8.749391 8.015409 8.812812 4.460472 2.888912 4.178680 1.797954 1.777246 0.000000 1.1860961 0.3848389 0.3013601 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6941 LenP2D= 23211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.01D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -613.332339692820 -613.415691747254 -0.083352054434 -613.576664205515 -0.160972458261 -613.097708186682 0.478956018833 -613.585455064598 -0.487746877915 -613.638547306768 -0.053092242171 -613.638971592768 -0.000424286000 -613.639021921443 -0.000050328674 -613.639028031163 -0.000006109721 -613.639081859387 -0.000053828223 -613.639082271034 -0.000000411648 -613.639082221920 0.000000049114 -613.639082312574 -0.000000090654 -613.639082320528 -0.000000007954 -613.639082320776 -0.000000000248 -613.639082320818 -0.000000000042 -613.639082320825 -0.000000000007 -613.639082321 17 6.110545490454e+02 -3.326047073672e+03 1.151204906144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.34216841e-01 -5.99091746e-06 -7.10849345e-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 29 30 31 7 7 6 6 6 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 0.016651589 0.001541641 0.002324229 0.016650876 -0.001539676 0.002325405 -0.010879646 0.013268606 -0.000689167 -0.010879296 -0.013267933 -0.000687351 0.003324767 0.000001484 -0.017266659 0.001322446 0.005424327 -0.001565048 0.001323209 -0.005424637 -0.001561947 -0.012393078 0.003665405 0.000158156 -0.012389681 -0.003672015 0.000147187 -0.002183473 0.001070933 0.002128885 -0.002183033 -0.001070729 0.002130159 0.007456731 0.004894917 0.000083496 0.007457317 -0.004894602 0.000084345 -0.002765173 0.011842565 0.008696749 -0.002766161 -0.011839998 0.008699539 0.001025534 0.000000398 0.004357286 0.004091784 -0.000000943 0.002224431 -0.001573863 0.001700440 0.000747069 -0.001573745 -0.001700580 0.000747082 -0.002444699 0.002991513 0.000102047 0.004760600 -0.001430476 0.002652299 0.004472009 -0.001460603 -0.003546495 0.004760197 0.001432542 0.002650185 -0.002444507 -0.002991248 0.000101802 0.004471813 0.001459107 -0.003548063 0.003190029 -0.002341325 -0.000537401 -0.005817508 -0.003573776 0.000450114 -0.004018610 -0.000757216 -0.005660827 0.003190142 0.002341407 -0.000537114 -0.004017365 0.000757843 -0.005660785 -0.005819204 0.003572630 0.000450392 0.017266659 0.005619523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.646054082588 -613.646128020903 -0.000073938315 -613.646121539886 0.000006481018 -613.646129686302 -0.000008146417 -613.646113481598 0.000016204704 -613.646113615793 -0.000000134195 -613.646113716782 -0.000000100989 -613.646113902607 -0.000000185825 -613.646113929375 -0.000000026768 -613.646113930121 -0.000000000746 -613.646113930178 -0.000000000058 -613.646113930195 -0.000000000017 -613.646113930 12 6.104983142044e+02 -3.315685010602e+03 1.146333503636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V 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0.04359 0.03442 -0.07338 0.07501 0.01463 -0.01500 0.00386 0.00217 -0.00871 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15970 0.83035 0.88211 0.72799 0.93497 1.06652 0.94016 -0.09478 0.27458 0.29807 1.15970 0.83035 0.88211 0.72799 0.93497 1.06653 0.94014 -0.09477 0.27457 0.29807 1.17436 0.81396 0.75981 0.39046 0.88386 0.89228 0.80830 -0.02756 -0.00317 0.21870 1.17436 0.81396 0.75981 0.39046 0.88387 0.89228 0.80830 -0.02757 -0.00317 0.21871 1.17423 0.81413 0.72529 0.69916 0.94699 0.86123 0.89111 0.30038 0.07371 0.15506 1.17440 0.81394 0.75421 0.41079 0.90640 0.90553 0.76615 -0.07427 -0.23650 0.21101 1.17440 0.81394 0.75421 0.41079 0.90639 0.90553 0.76615 -0.07427 -0.23650 0.21101 1.17455 0.81403 0.77404 0.37840 0.88818 0.81405 0.80111 -0.04916 0.09067 0.15125 1.17455 0.81403 0.77404 0.37840 0.88818 0.81406 0.80110 -0.04915 0.09066 0.15126 1.17438 0.81393 0.75112 0.57171 0.91002 0.93866 0.76963 0.16452 0.23743 0.25137 1.17438 0.81393 0.75112 0.57171 0.91002 0.93866 0.76963 0.16453 0.23742 0.25137 1.17419 0.81430 0.72277 0.73489 0.89493 0.91637 0.91934 0.18475 0.23017 0.22602 1.17419 0.81430 0.72277 0.73489 0.89493 0.91637 0.91934 0.18474 0.23018 0.22602 1.17421 0.81429 0.72660 0.71426 0.89519 0.91192 0.92467 0.18720 0.20695 0.22248 1.17421 0.81429 0.72660 0.71426 0.89519 0.91192 0.92467 0.18721 0.20694 0.22248 0.51246 0.26711 0.50428 0.22390 0.51397 0.22945 0.51397 0.22945 0.51203 0.25309 0.50802 0.26712 0.50810 0.26863 0.50802 0.26713 0.51203 0.25309 0.50810 0.26862 0.50665 0.23345 0.50556 0.27063 0.50644 0.26460 0.50665 0.23345 0.50644 0.26460 0.50556 0.27063 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 29 30 31 N N C C C 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 -0.019666 -0.019666 0.088995 0.088998 -0.641285 0.368350 0.368353 0.162867 0.162868 -0.582763 -0.582767 -0.817746 -0.817747 -0.777766 -0.777766 0.220430 0.271824 0.256584 0.256583 0.234873 0.224857 0.223272 0.224849 0.234874 0.223279 0.259896 0.223803 0.228959 0.259895 0.228959 0.223803 0.00000 -4.74829821e-01 9.94192002e-07 -6.67510687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2069 0.0000 -1.6966 2.0821 -68.5027 -90.6581 -91.8560 0.0010 2.0228 0.0005 15.1696 -6.9858 -8.1837 0.0010 2.0228 0.0005 -15.6751 0.0591 16.1359 3.1245 0.0141 2.0038 -4.8156 0.0195 3.7846 0.0002 -3466.1250 -1180.4356 -199.5568 -0.0377 4.1544 -0.0436 -0.0170 0.9775 -0.0170 -774.0286 -635.9233 -241.7352 -0.0017 2.9267 -0.0133 0 -613.6461139 6.589E-9 1.61E-4 11.2781928,-5.1937764,-6.0844164,0.0007507,1.5039089,0.0004043 C01 [X(C13H16N2)] -0.4748298 0.000001 -0.6675107 @ 0.000017032 -0.000335704 -0.000168256 0.000016979 0.000335716 -0.000168250 -0.000084771 0.000113716 -0.000001982 -0.000084671 -0.000113678 -0.000001861 0.000166781 -0.000000046 -0.000118964 -0.000029797 0.000111690 0.000061330 -0.000029848 -0.000111691 0.000061594 -0.000188499 -0.000370130 0.000617175 -0.000188521 0.000370043 0.000617056 0.000150630 0.000081256 -0.000054222 0.000150646 -0.000081209 -0.000053841 -0.000110974 -0.000199413 0.000004839 -0.000110960 0.000199406 0.000004367 0.000164067 -0.000146861 -0.000482794 0.000164033 0.000146858 -0.000482814 0.000073018 -0.000000003 -0.000120059 -0.000055013 -0.000000018 -0.000089778 0.000044065 -0.000058971 -0.000031435 0.000044072 0.000058979 -0.000031483 0.000065441 -0.000001353 0.000010642 -0.000010114 0.000051947 -0.000018624 -0.000006710 0.000056764 0.000016096 -0.000010195 -0.000052164 -0.000018267 0.000065445 0.000001368 0.000010463 -0.000006602 -0.000056520 0.000016435 -0.000093572 0.000046386 0.000023593 0.000043685 0.000050175 0.000069281 -0.000052887 0.000125153 0.000118429 -0.000093561 -0.000046376 0.000023584 -0.000052848 -0.000125124 0.000118425 0.000043648 -0.000050194 0.000069320 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31N2N2C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;;s6;s1s5;s2s5;s3s6;s4s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000295544 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31N2N2C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;;s6;s1s5;s2s5;s3s6;s4s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8094.inp" -scrdir="/scratch/" chk=000295544-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295544 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 14 14 12 12 12 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 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 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 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| 0.000616 0.000161 0.008228 0.002865 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.233301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 945.2070895170 182 424 182 54 54 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 31 31 31 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 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31N2N2C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;;s6;s1s5;s2s5;s3s6;s4s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.077222 0.000000 1.416361 2.538812 0.000000 2.538812 1.416362 1.442693 0.000000 2.483053 2.483053 2.884656 2.884656 0.000000 3.729359 4.281949 2.485733 2.873041 5.169452 0.000000 4.281950 3.729359 2.873042 2.485734 5.169453 1.438627 0.000000 1.312603 3.041188 2.396706 3.045089 1.531017 4.836518 5.187517 0.000000 3.041187 1.312603 3.045088 2.396706 1.531017 5.187516 4.836518 2.445679 0.000000 2.411937 3.795682 1.425669 2.461639 4.194404 1.404215 2.446959 3.594588 4.443865 0.000000 3.795682 2.411938 2.461639 1.425669 4.194404 2.446957 1.404215 4.443865 3.594588 2.791401 0.000000 4.942491 5.799204 3.868470 4.390841 6.560533 1.517864 2.570249 6.116880 6.688058 2.536842 3.844913 0.000000 5.799205 4.942492 4.390841 3.868469 6.560527 2.570249 1.517864 6.688057 6.116878 3.844914 2.536842 2.990538 0.000000 2.445001 4.319011 3.774980 4.493693 2.617500 6.162313 6.625720 1.511241 3.515422 4.831719 5.902878 7.340830 8.136739 0.000000 4.319009 2.445002 4.493692 3.774981 2.617500 6.625720 6.162315 3.515420 1.511242 5.902877 4.831721 8.136740 7.340831 4.119239 0.000000 3.381459 3.381460 3.960765 3.960766 1.101530 6.236650 6.236651 2.193631 2.193631 5.236727 5.236727 7.598264 7.598257 2.697641 2.697641 0.000000 2.713144 2.713145 2.726438 2.726439 1.109599 4.660208 4.660209 2.159563 2.159565 3.830879 3.830880 5.989256 5.989247 3.411971 3.411974 1.807338 0.000000 2.558687 4.676622 2.152697 3.437791 4.663834 2.175496 3.449180 3.784528 5.147972 1.095762 3.886036 2.753167 4.740483 4.775950 6.581994 5.619056 4.354181 0.000000 4.676622 2.558687 3.437792 2.152697 4.663834 3.449180 2.175497 5.147973 3.784529 3.886038 1.095764 4.740484 2.753169 6.581995 4.775952 5.619057 4.354183 4.979789 0.000000 4.872172 6.295537 4.059101 4.891695 6.726491 2.174888 3.487337 6.082750 7.045088 2.634262 4.621538 1.102892 4.082195 7.155279 8.513307 7.719769 6.196293 2.385659 5.604909 0.000000 5.621994 6.267989 4.529935 4.911347 7.323553 2.183152 2.890852 6.842642 7.275043 3.271401 4.203512 1.107397 2.948031 8.043154 8.658760 8.394142 6.836479 3.512645 4.976790 1.786384 0.000000 5.651367 6.301225 4.524526 4.910495 6.989579 2.183533 2.898134 6.725788 7.170047 3.283457 4.222216 1.107467 2.962283 8.008330 8.633141 7.986670 6.273148 3.544368 5.013231 1.786472 1.775560 0.000000 6.268008 5.622122 4.911366 4.530017 7.323599 2.890759 2.183157 7.275078 6.842747 4.203461 3.271501 2.947815 1.107396 8.658796 8.043294 8.394188 6.836492 4.976706 3.512803 4.010380 2.495846 3.074322 0.000000 6.295532 4.872168 4.891695 4.059101 6.726537 3.487335 2.174887 7.045102 6.082767 4.621536 2.634259 4.082193 1.102892 8.513311 7.155286 7.719826 6.196372 5.604904 2.385653 5.165604 4.010524 4.028755 1.786387 0.000000 6.301215 5.651247 4.910479 4.524444 6.989462 2.898230 2.183528 7.169993 6.725657 4.222274 3.283360 2.962501 1.107468 8.633099 8.008186 7.986537 6.273015 5.013322 3.544220 4.028906 3.074856 2.524389 1.775560 1.786470 0.000000 2.543175 4.921088 3.954608 4.894932 3.540406 6.167991 6.807503 2.153171 4.329293 4.786231 6.245700 7.210210 8.320850 1.100525 4.997083 3.767145 4.229268 4.529606 7.017170 6.898443 7.853070 7.968978 8.721715 8.796782 8.835386 0.000000 3.179154 4.358540 4.394106 4.845204 2.894735 6.852967 7.149773 2.168078 3.430151 5.584597 6.265131 8.117739 8.633489 1.107864 3.623189 2.788179 3.895843 5.648180 6.803540 8.015416 8.749253 8.812933 9.152135 8.897739 9.217319 1.797953 0.000000 3.182668 5.036316 4.455791 5.195839 2.908884 6.762505 7.270077 2.167978 4.099818 5.434978 6.584756 7.882003 8.771080 1.107349 4.649760 2.658563 3.548931 5.306464 7.267265 7.641415 8.678511 8.451790 9.363467 9.163310 9.161268 1.801500 1.777245 0.000000 4.921082 2.543175 4.894929 3.954608 3.540405 6.807502 6.167993 4.329289 2.153171 6.245697 4.786234 8.320847 7.210215 4.997080 1.100524 3.767145 4.229271 7.017166 4.529609 8.796795 8.721686 8.835390 7.853245 6.898429 7.968834 5.767975 4.460472 5.639344 0.000000 5.036316 3.182666 5.195838 4.455790 2.908886 7.270075 6.762504 4.099819 2.167978 6.584756 5.434977 8.771083 7.881998 4.649763 1.107349 2.658566 3.548934 7.267265 5.306463 9.163284 9.363453 9.161323 8.678635 7.641447 8.451614 5.639350 4.178689 4.950929 1.801500 0.000000 4.358534 3.179155 4.845200 4.394106 2.894730 7.149770 6.852968 3.430145 2.168078 6.265127 5.584598 8.633485 8.117741 3.623185 1.107864 2.788174 3.895840 6.803535 5.648182 8.897745 9.152063 9.217371 8.749391 8.015409 8.812811 4.460472 2.888912 4.178680 1.797954 1.777247 0.000000 C13H16N2 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 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31N2N2C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;;s6;s1s5;s2s5;s3s6;s4s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1860962 0.3848388 0.3013601 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= 7503 NPrTT= 38038 LenC2= 6941 LenP2D= 23211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.01D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -613.353640965696 -613.424684532973 -0.071043567277 -613.574364045754 -0.149679512781 -612.994072899518 0.580291146237 -613.580644056529 -0.586571157011 -613.645576426760 -0.064932370231 -613.645980610827 -0.000404184067 -613.646110959279 -0.000130348452 -613.646127735776 -0.000016776497 -613.646130332671 -0.000002596895 -613.646112896664 0.000017436008 -613.646113266969 -0.000000370305 -613.646113116955 0.000000150014 -613.646113301231 -0.000000184276 -613.646113304114 -0.000000002883 -613.646113304218 -0.000000000105 -613.646113304252 -0.000000000033 -613.646113304226 0.000000000026 -613.646113304 18 6.104983186852e+02 -3.315685031568e+03 1.146333510061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.20D-15 1.04D-09 XBig12= 6.06D+02 1.24D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.20D-15 1.04D-09 XBig12= 1.70D+02 1.70D+00. 93 vectors produced by pass 2 Test12= 7.20D-15 1.04D-09 XBig12= 7.00D-01 1.43D-01. 93 vectors produced by pass 3 Test12= 7.20D-15 1.04D-09 XBig12= 1.29D-04 1.33D-03. 56 vectors produced by pass 4 Test12= 7.20D-15 1.04D-09 XBig12= 1.95D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 7.20D-15 1.04D-09 XBig12= 6.87D-13 7.19D-08. 3 vectors produced by pass 6 Test12= 7.20D-15 1.04D-09 XBig12= 7.72D-16 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 437 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.054 0.000 156.967 3.627 0.000 89.754 475.307 0.000 314.194 17.832 0.000 152.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1590.900S 2018-04-18T09:40:27.000+02:00 -13.99346 -13.99346 -9.95695 -9.95693 -9.93199 -9.93177 -9.91377 -9.90757 -9.90733 -9.89787 -9.89787 -9.89198 -9.89196 -9.88831 -9.88829 -0.87412 -0.83622 -0.77302 -0.72399 -0.69328 -0.66953 -0.66922 -0.64242 -0.62257 -0.59841 -0.54777 -0.53293 -0.50051 -0.46930 -0.44056 -0.43683 -0.42864 -0.40478 -0.38924 -0.38168 -0.37878 -0.37689 -0.37248 -0.36102 -0.35372 -0.34972 -0.34526 -0.33729 -0.33563 -0.33168 -0.32500 -0.30691 -0.29722 -0.27178 -0.26345 -0.23077 -0.21094 -0.19045 -0.17978 -0.05855 -0.05601 -0.00733 0.00659 0.07562 0.08868 0.09817 0.10301 0.11158 0.11376 0.11981 0.12460 0.13475 0.13584 0.14167 0.14764 0.15009 0.15882 0.16267 0.17158 0.17228 0.17756 0.18469 0.19305 0.19872 0.20186 0.20728 0.21442 0.23445 0.23819 0.24097 0.24629 0.24796 0.26728 0.27544 0.27725 0.28680 0.29207 0.29841 0.30817 0.32388 0.32437 0.34192 0.35008 0.35717 0.37229 0.37351 0.37976 0.38455 0.39405 0.39410 0.40179 0.40558 0.41635 0.41711 0.42872 0.44904 0.44948 0.45375 0.46520 0.48764 0.50104 0.50603 0.52124 0.52523 0.54403 0.55537 0.56718 0.58015 0.59690 0.61342 0.63011 0.65288 0.65759 0.69075 0.71145 0.71281 0.74478 0.74918 0.80192 0.81053 0.86432 0.87289 0.87732 0.89670 0.93406 0.95060 0.96445 0.97440 1.01061 1.01997 1.02134 1.03579 1.06019 1.06385 1.08251 1.10971 1.12050 1.12445 1.13056 1.15515 1.15582 1.16491 1.19457 1.20329 1.22474 1.24779 1.31242 1.32534 1.36944 1.42006 1.47694 1.49439 22.31717 22.42722 22.51947 22.55219 22.61919 22.62425 22.63133 22.64174 22.64978 22.65482 22.69151 22.72385 22.81020 31.55043 31.57286 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 29 30 31 N N C C C 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 -0.019666 -0.019667 0.088998 0.089001 -0.641280 0.368350 0.368353 0.162865 0.162865 -0.582765 -0.582768 -0.817746 -0.817747 -0.777766 -0.777765 0.220429 0.271823 0.256584 0.256583 0.234873 0.224857 0.223271 0.224849 0.234874 0.223279 0.259896 0.223803 0.228960 0.259896 0.228959 0.223803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C C C C C C C -0.019666 -0.019667 0.088998 0.089001 -0.149028 0.368350 0.368353 0.162865 0.162865 -0.326181 -0.326185 -0.134745 -0.134745 -0.065108 -0.065107 0.00000 4.75512183e-01 -6.93830788e-08 6.67025886e-01 2.57054495e+02 -2.41406226e-05 1.56966915e+02 3.62723418e+00 -2.65596389e-04 8.97535066e+01 -11.2152 -7.3978 -0.0006 -0.0003 0.0009 12.4791 70.7557 81.2403 113.9468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.7284 81.2325 113.9413 120.3153 142.5441 160.0908 169.2263 171.5314 215.8604 232.7148 284.2271 294.0084 320.6969 335.1839 358.1432 386.5653 400.5477 442.8074 466.3010 471.8469 518.4032 580.0254 581.1355 631.1426 642.9113 733.0704 735.6840 755.8672 771.3040 832.9279 846.0269 894.5144 896.6043 922.0088 963.7520 996.8713 1009.9297 1012.5379 1031.6311 1039.4322 1051.6534 1051.9748 1074.8935 1143.0592 1184.5734 1200.2643 1243.1604 1247.3312 1251.5036 1271.9215 1284.7426 1364.3884 1377.7275 1385.3425 1391.9024 1399.5181 1404.5988 1440.6281 1449.4636 1455.9245 1457.4825 1460.8739 1462.1942 1469.4335 1472.9056 1476.6803 1481.7009 1527.1174 1595.6559 1613.4274 1637.5991 2967.7392 2968.0853 2969.8070 2970.9479 2974.0446 3037.7126 3040.0010 3043.5206 3044.3455 3084.0645 3085.8875 3086.6087 3119.0850 3119.6194 3137.4691 3140.5611 3.2285 3.4367 2.8328 1.1342 1.7535 1.0549 1.3234 1.1070 3.0950 2.7626 2.5164 3.6594 2.7468 3.4759 4.7481 3.7476 3.9008 2.8972 3.7166 3.1159 4.2002 3.4841 4.2880 4.6363 4.0607 5.4444 5.1231 4.2197 3.5131 3.9552 2.8614 1.3749 1.4642 1.7356 1.6821 1.4075 1.5327 1.4505 1.4527 1.6770 1.7802 1.6320 2.2635 2.3112 1.6938 4.7678 1.4305 4.8717 1.3077 1.9426 6.0317 5.8808 1.3933 1.2864 1.3251 2.9265 1.2271 1.0962 1.0753 1.0986 1.0500 1.0496 1.0471 1.1504 1.2423 1.0517 3.2421 4.3276 6.9314 7.9581 7.0896 1.0376 1.0384 1.0404 1.0384 1.0620 1.0968 1.0967 1.0963 1.0963 1.0983 1.0980 1.0976 1.0984 1.0980 1.0911 1.0919 0.0095 0.0134 0.0217 0.0097 0.0210 0.0159 0.0223 0.0192 0.0850 0.0882 0.1198 0.1864 0.1664 0.2301 0.3588 0.3300 0.3687 0.3347 0.4761 0.4087 0.6651 0.6906 0.8532 1.0881 0.9889 1.7238 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