Gaussian 09 GINC-KIMIK2123 CBGUSER 000037556 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.15859999999992 0 1 AuxInfo=1/0/N:12,10,11,15,16,9,17,14,6,7,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:30O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;;s1s2s7;s5;s7;s7;s6;s4;s3s6;s10s13;s11s13;s3s9;s2;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8781.inp" -scrdir="/scratch/" chk=000037556.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037556 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 12 13 13 14 15 16 17 8 5 8 18 14 17 13 29 30 6 9 12 14 8 10 11 17 19 15 20 16 21 22 23 24 15 16 25 26 27 28 1.2416 1.4166 1.4019 1.0146 1.3519 1.3519 1.4103 1.0113 1.0114 1.3803 1.3809 1.4902 1.3855 1.4542 1.3947 1.3949 1.3856 1.0776 1.3948 1.0869 1.3948 1.086 1.0951 1.095 1.0956 1.3949 1.395 1.0858 1.0871 1.0871 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 14 13 13 29 2 2 6 5 5 12 8 8 10 1 1 2 5 5 17 7 7 15 7 7 16 6 6 6 22 22 23 4 4 15 3 3 6 10 10 13 11 11 13 3 3 9 2 2 2 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 8 18 18 17 29 30 30 6 9 9 12 14 14 10 11 11 2 7 7 17 19 19 15 20 20 16 21 21 22 23 24 23 24 24 15 16 16 6 25 25 13 26 26 13 27 27 9 28 28 128.51 114.0973 117.3346 116.3659 120.0372 120.0283 119.9344 120.2506 118.5952 121.1541 122.8361 117.2059 119.9579 119.9982 120.0044 119.9974 125.0302 119.0763 115.8828 117.1924 126.4069 116.4007 120.0004 121.1788 118.8201 120.007 122.7095 117.2385 110.6539 110.616 111.6333 109.4921 107.1204 107.1957 120.0076 120.0019 119.9905 124.0437 114.3749 121.5814 120.007 119.3106 120.6824 119.9977 119.3433 120.6569 124.0379 115.1077 120.8544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 18 18 5 5 18 18 17 17 14 14 29 29 30 30 2 2 9 9 2 2 6 6 5 5 5 14 14 14 5 5 12 12 10 10 11 11 8 8 11 11 8 8 10 10 5 5 19 19 7 7 20 20 7 7 21 21 4 4 16 16 4 4 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 8 8 8 8 14 14 17 17 13 13 13 13 6 6 6 6 9 9 9 9 12 12 12 12 12 12 14 14 14 14 8 8 8 8 10 10 10 10 11 11 11 11 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 9 6 9 1 7 1 7 6 25 9 28 15 16 15 16 12 14 12 14 17 19 17 19 22 23 24 22 23 24 3 25 3 25 1 2 1 2 15 20 15 20 16 21 16 21 3 28 3 28 13 26 13 26 13 27 13 27 10 26 10 26 11 27 11 27 -179.9953 0.0122 -2.872 177.1355 0.0003 -178.7909 -177.0436 4.1652 -0.0022 179.996 -0.0015 -179.9973 179.9528 -0.0594 0.0538 -179.9584 -0.0085 -179.9997 179.9838 -0.0073 179.9965 -0.0092 0.004 179.9983 -59.8605 61.6597 -179.0657 120.1304 -118.3494 0.9253 0.0066 -179.9916 -179.9849 0.017 28.0996 -153.0329 -151.8681 26.9994 -179.96 0.3499 0.0077 -179.6825 179.9622 2.4739 -0.0055 -177.4937 0.0006 179.9962 -179.9943 0.0013 -0.0115 -179.93 179.6859 -0.2326 0.007 -179.4698 177.6301 -1.8467 -179.9991 -0.0817 0.0131 179.9305 -179.9987 -0.5288 -0.0109 179.459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7260 LenP2D= 24084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.32D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00913 0.01227 0.01519 0.01556 0.01570 0.01583 0.01717 0.01918 0.01977 0.02069 0.02139 0.02153 0.02157 0.02158 0.02163 0.02171 0.02226 0.02289 0.02294 0.02304 0.02313 0.02319 0.02332 0.04891 0.07056 0.07332 0.13955 0.15620 0.15759 0.15996 0.16000 0.16000 0.16000 0.16001 0.16002 0.16012 0.16026 0.16056 0.16090 0.21991 0.22469 0.22834 0.23065 0.23265 0.24117 0.24483 0.24646 0.24922 0.25021 0.25336 0.30197 0.33466 0.34181 0.34222 0.34237 0.34812 0.35151 0.35167 0.35182 0.35299 0.35400 0.35752 0.37066 0.39605 0.41698 0.42210 0.43231 0.43763 0.44280 0.45576 0.45747 0.45773 0.45799 0.46351 0.46576 0.47240 0.48183 0.48656 0.50382 0.54130 0.55091 0.58077 0.87654 RFO step: Lambda=-5.01188761D-08. 1 2 0.00076774 0.00000055 0.00000019 0.00000013 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 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 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 2.40091 2.67224 2.66024 1.92906 2.58160 2.58273 2.62679 1.92010 1.92023 2.70727 2.68502 2.86660 2.67022 2.82740 2.68717 2.68875 2.66428 2.06010 2.64709 2.06915 2.65445 2.07465 2.09595 2.09538 2.08415 2.69942 2.69731 2.07424 2.07231 2.07224 2.07091 2.24433 2.01481 2.02340 2.02627 2.11239 2.10875 2.06195 2.05838 2.15388 2.07092 2.13061 2.04772 2.10485 2.04853 2.17675 2.05757 2.14011 2.12990 2.01306 2.06854 2.09607 2.11856 2.12025 2.05508 2.10784 2.11703 2.11356 2.05158 1.95754 1.95889 1.92668 1.88311 1.86657 1.86631 2.10785 2.10793 2.06737 2.18367 2.01775 2.08177 2.10187 2.09415 2.08716 2.10203 2.09297 2.08809 2.16924 2.02164 2.09230 -3.13296 0.01260 -0.03167 3.11388 0.08576 -3.07134 -3.01535 0.11073 -0.00123 3.14101 -0.00062 -3.14049 -3.13557 -0.00238 -0.00876 3.12443 0.00466 -3.13473 -3.14071 0.00309 3.13284 -0.01432 -0.00476 3.13127 -1.07124 1.05217 3.13234 2.06808 -2.09170 -0.01153 -0.00004 3.14087 -3.13947 0.00145 0.27830 -2.84788 -2.83474 0.32226 -3.13732 0.00031 -0.02228 3.11535 3.12994 0.03793 0.01703 -3.07498 0.00364 -3.13974 -3.13231 0.00749 0.00971 -3.13408 -3.12780 0.01160 0.00070 -3.12577 3.09441 -0.03206 -3.14135 0.00243 0.00846 -3.13094 3.13623 -0.02044 -0.01358 3.11293 -0.00004 -0.00003 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00008 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00013 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00007 -0.00002 0.00005 0.00002 0.00024 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00002 0.00006 0.00001 0.00001 0.00001 0.00001 -0.00008 0.00001 0.00007 -0.00003 0.00000 -0.00003 0.00003 -0.00005 0.00006 -0.00001 0.00006 -0.00001 -0.00005 -0.00010 0.00013 -0.00004 0.00001 -0.00004 0.00002 0.00000 -0.00010 0.00009 0.00004 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00009 -0.00001 0.00004 0.00003 0.00006 0.00001 -0.00007 0.00002 0.00009 -0.00011 0.00001 -0.00004 0.00003 0.00004 -0.00005 0.00001 0.00003 0.00005 -0.00008 0.00043 0.00046 0.00034 0.00037 -0.00043 -0.00062 -0.00034 -0.00053 0.00013 0.00012 -0.00006 0.00000 -0.00002 0.00001 0.00026 0.00029 -0.00011 -0.00009 -0.00014 -0.00011 0.00015 0.00015 0.00018 0.00018 -0.00008 -0.00006 -0.00007 -0.00010 -0.00009 -0.00010 -0.00004 -0.00003 -0.00001 0.00000 -0.00055 -0.00037 -0.00042 -0.00023 0.00017 0.00000 0.00005 -0.00012 -0.00018 -0.00020 -0.00004 -0.00006 -0.00009 -0.00015 -0.00009 -0.00016 -0.00002 0.00001 0.00015 0.00019 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 0.00003 0.00004 -0.00005 -0.00003 -0.00006 -0.00001 -0.00003 -0.00007 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00004 -0.00004 0.00005 -0.00003 0.00000 -0.00006 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00003 0.00003 0.00005 -0.00007 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00005 0.00001 0.00003 0.00004 -0.00015 0.00010 0.00002 -0.00012 0.00009 -0.00003 0.00000 0.00002 -0.00003 0.00007 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00006 -0.00001 0.00002 0.00000 0.00054 0.00045 0.00044 0.00036 -0.00044 -0.00028 -0.00034 -0.00019 -0.00009 -0.00012 0.00015 -0.00006 0.00011 -0.00011 0.00037 0.00016 0.00001 -0.00002 0.00009 0.00006 0.00007 0.00003 -0.00001 -0.00005 0.00005 0.00001 0.00003 0.00007 0.00003 0.00006 -0.00001 0.00002 -0.00003 0.00000 -0.00034 -0.00049 -0.00027 -0.00043 -0.00021 0.00014 -0.00027 0.00008 0.00013 -0.00023 0.00020 -0.00016 -0.00010 0.00011 -0.00006 0.00016 0.00016 0.00016 -0.00020 -0.00021 -0.00002 -0.00008 0.00033 0.00027 -0.00018 -0.00018 0.00002 0.00003 0.00011 0.00018 -0.00009 -0.00003 -0.00003 -0.00004 -0.00019 -0.00003 -0.00001 -0.00006 -0.00007 0.00000 0.00000 0.00011 -0.00003 0.00001 -0.00002 0.00029 -0.00005 -0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00001 0.00001 0.00002 0.00000 -0.00007 -0.00003 0.00009 0.00000 0.00003 0.00002 -0.00004 -0.00004 0.00007 -0.00003 0.00007 -0.00003 -0.00003 -0.00015 0.00015 0.00000 0.00005 -0.00018 0.00013 0.00003 -0.00021 0.00019 0.00002 -0.00002 0.00000 -0.00001 0.00009 -0.00006 -0.00001 0.00001 -0.00007 -0.00002 0.00005 0.00005 0.00009 -0.00001 -0.00008 0.00003 0.00005 -0.00008 0.00002 -0.00003 0.00001 0.00005 0.00000 -0.00005 0.00001 0.00007 -0.00008 0.00096 0.00091 0.00078 0.00073 -0.00087 -0.00090 -0.00068 -0.00072 0.00003 -0.00001 0.00009 -0.00006 0.00009 -0.00009 0.00063 0.00045 -0.00011 -0.00010 -0.00006 -0.00005 0.00022 0.00018 0.00016 0.00013 -0.00003 -0.00006 -0.00004 -0.00003 -0.00006 -0.00004 -0.00005 -0.00001 -0.00005 0.00000 -0.00089 -0.00086 -0.00069 -0.00066 -0.00004 0.00015 -0.00022 -0.00004 -0.00005 -0.00043 0.00016 -0.00023 -0.00019 -0.00004 -0.00015 0.00000 0.00014 0.00017 -0.00005 -0.00002 -0.00002 -0.00009 0.00036 0.00028 -0.00017 -0.00020 0.00001 -0.00002 0.00011 0.00019 -0.00007 0.00001 2.40088 2.67220 2.66005 1.92903 2.58159 2.58266 2.62672 1.92010 1.92024 2.70737 2.68498 2.86661 2.67020 2.82768 2.68712 2.68873 2.66425 2.06013 2.64709 2.06916 2.65440 2.07466 2.09594 2.09537 2.08414 2.69941 2.69736 2.07425 2.07232 2.07226 2.07091 2.24427 2.01478 2.02349 2.02627 2.11242 2.10877 2.06191 2.05833 2.15396 2.07089 2.13068 2.04768 2.10482 2.04838 2.17689 2.05757 2.14017 2.12972 2.01319 2.06857 2.09586 2.11874 2.12027 2.05506 2.10784 2.11701 2.11365 2.05152 1.95753 1.95890 1.92661 1.88309 1.86662 1.86636 2.10794 2.10792 2.06730 2.18370 2.01780 2.08169 2.10189 2.09412 2.08717 2.10208 2.09297 2.08804 2.16925 2.02170 2.09223 -3.13199 0.01351 -0.03089 3.11461 0.08490 -3.07224 -3.01604 0.11001 -0.00120 3.14101 -0.00053 -3.14054 -3.13548 -0.00247 -0.00813 3.12488 0.00455 -3.13484 -3.14076 0.00303 3.13306 -0.01414 -0.00459 3.13139 -1.07127 1.05211 3.13230 2.06805 -2.09176 -0.01157 -0.00009 3.14087 -3.13951 0.00145 0.27741 -2.84874 -2.83543 0.32160 -3.13735 0.00046 -0.02250 3.11531 3.12989 0.03750 0.01719 -3.07521 0.00345 -3.13978 -3.13246 0.00750 0.00985 -3.13391 -3.12784 0.01157 0.00069 -3.12586 3.09477 -0.03178 -3.14152 0.00224 0.00847 -3.13096 3.13634 -0.02026 -0.01365 3.11294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.003675 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.061602e-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 R29 R30 R31 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 12 13 13 14 15 16 17 8 5 8 18 14 17 13 29 30 6 9 12 14 8 10 11 17 19 15 20 16 21 22 23 24 15 16 25 26 27 28 1.2705 1.4141 1.4077 1.0208 1.3661 1.3667 1.39 1.0161 1.0161 1.4326 1.4209 1.5169 1.413 1.4962 1.422 1.4228 1.4099 1.0902 1.4008 1.0949 1.4047 1.0979 1.1091 1.1088 1.1029 1.4285 1.4274 1.0976 1.0966 1.0966 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 8 14 13 13 29 2 2 6 5 5 12 8 8 10 1 1 2 5 5 17 7 7 15 7 7 16 6 6 6 22 22 23 4 4 15 3 3 6 10 10 13 11 11 13 3 3 9 2 2 2 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 8 18 18 17 29 30 30 6 9 9 12 14 14 10 11 11 2 7 7 17 19 19 15 20 20 16 21 21 22 23 24 23 24 24 15 16 16 6 25 25 13 26 26 13 27 27 9 28 28 128.5908 115.4403 115.9324 116.0968 121.031 120.8226 118.1412 117.9363 123.4084 118.6549 122.0751 117.3256 120.5992 117.372 124.7185 117.8902 122.6196 122.0344 115.3398 118.5187 120.0962 121.3843 121.4816 117.7475 120.7705 121.2969 121.0982 117.5469 112.1588 112.2359 110.3906 107.8941 106.9465 106.9318 120.7711 120.7756 118.4517 125.115 115.6087 119.2764 120.4284 119.9862 119.5854 120.4375 119.9183 119.6386 124.2885 115.8312 119.8802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 8 8 18 18 5 5 18 18 17 17 14 14 29 29 30 30 2 2 9 9 2 2 6 6 5 5 5 14 14 14 5 5 12 12 10 10 11 11 8 8 11 11 8 8 10 10 5 5 19 19 7 7 20 20 7 7 21 21 4 4 16 16 4 4 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 8 8 8 8 14 14 17 17 13 13 13 13 6 6 6 6 9 9 9 9 12 12 12 12 12 12 14 14 14 14 8 8 8 8 10 10 10 10 11 11 11 11 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 9 6 9 1 7 1 7 6 25 9 28 15 16 15 16 12 14 12 14 17 19 17 19 22 23 24 22 23 24 3 25 3 25 1 2 1 2 15 20 15 20 16 21 16 21 3 28 3 28 13 26 13 26 13 27 13 27 10 26 10 26 11 27 11 -179.5052 0.722 -1.8148 178.4124 4.9138 -175.9747 -172.767 6.3445 -0.0707 179.9667 -0.0353 -179.9366 -179.6548 -0.1365 -0.5018 179.0165 0.2667 -179.607 -179.9493 0.177 179.4986 -0.8203 -0.2727 179.4084 -61.3774 60.2849 179.4696 118.4923 -119.8455 -0.6607 -0.0025 179.9588 -179.8781 0.0831 15.9455 -163.1717 -162.4187 18.4641 -179.7551 0.0178 -1.2764 178.4965 179.3323 2.1731 0.9759 -176.1832 0.2086 -179.8938 -179.4681 0.4294 0.5565 -179.5695 -179.2096 0.6644 0.0404 -179.0932 177.2968 -1.8368 -179.9861 0.1395 0.4847 -179.3898 179.6927 -1.1713 -0.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 214.15859999999992 AuxInfo=1/0/N:12,10,11,15,16,9,17,14,6,7,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:30O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;;s1s2s7;s5;s7;s7;s6;s4;s3s6;s10s13;s11s13;s3s9;s2;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346271 0.000000 5.221374 4.191963 0.000000 6.350895 6.392172 10.583583 0.000000 2.998001 1.416582 2.775479 7.808317 0.000000 4.363857 2.425272 2.417537 8.567615 1.380278 0.000000 2.326185 2.420706 6.525516 4.200117 3.789359 4.824917 0.000000 1.241589 1.401877 5.173754 5.654323 2.538696 3.761654 1.454206 0.000000 2.812257 2.405464 2.417564 8.574895 1.380939 2.405067 4.390724 2.952667 0.000000 2.813113 3.660916 7.603084 3.705183 4.951959 6.070670 1.394731 2.467409 5.338864 0.000000 3.541100 2.823669 6.960439 3.705043 4.208111 4.938094 1.394920 2.467649 5.109065 2.415878 0.000000 5.192303 2.902087 3.761102 8.182873 2.521174 1.490157 4.979894 4.292772 3.788055 6.284317 4.705206 0.000000 4.967199 5.017259 9.206753 1.410320 6.433056 7.255239 2.789797 4.244003 7.167846 2.416065 2.415942 6.990563 0.000000 5.266567 3.670179 1.351886 9.934482 2.360835 1.385531 6.090553 4.898188 2.728614 7.286704 6.291470 2.490441 8.606703 0.000000 4.188496 4.801895 8.882381 2.429509 6.167137 7.178561 2.415826 3.746432 6.674736 1.394819 2.789554 7.178209 1.394914 8.460820 0.000000 4.708467 4.198665 8.338858 2.429486 5.587432 6.250009 2.416013 3.746615 6.492369 2.789755 1.394753 5.845681 1.394968 7.620428 2.415993 0.000000 4.135281 3.657763 1.351944 9.940532 2.361266 2.728675 5.768276 4.336335 1.385576 6.717186 6.420605 4.217716 8.536516 2.297541 8.057222 7.811646 0.000000 3.214825 1.014628 4.706286 6.029215 2.051789 2.540727 2.536694 2.073886 3.283326 3.848209 2.455249 2.445059 4.729830 3.914848 4.772479 3.741091 4.411132 0.000000 2.145499 2.724653 3.349849 8.343561 2.198778 3.416761 4.160128 2.723607 1.077597 4.893799 5.105731 4.713856 6.936599 3.801524 6.273184 6.439877 2.099723 3.721197 0.000000 2.586718 4.015277 7.601184 4.569580 5.132084 6.360335 2.167106 2.704658 5.256670 1.086926 3.408696 6.782844 3.392948 7.461680 2.142102 3.876506 6.590102 4.413564 4.641535 0.000000 3.887965 2.571439 6.439611 4.551911 3.798635 4.298871 2.182302 2.731316 4.862313 3.417158 1.086005 3.907705 3.380401 5.648805 3.874139 2.123980 6.069637 1.991255 5.060075 4.333186 0.000000 5.172089 2.891795 4.405236 7.653707 2.844567 2.137999 4.686251 4.184137 4.146334 6.053596 4.179519 1.095111 6.507590 3.212820 6.843944 5.259371 4.730669 2.295608 4.970306 6.676725 3.234838 0.000000 5.192697 2.914609 4.396555 7.708442 2.855335 2.137407 4.725028 4.208283 4.153355 5.927236 4.457594 1.094953 6.559693 3.201885 6.744178 5.497368 4.729421 2.287924 4.980842 6.437827 3.807971 1.788410 0.000000 6.236845 3.980911 3.944287 9.133657 3.424503 2.150541 6.068574 5.377821 4.555525 7.371792 5.728679 1.095644 7.990159 2.592421 8.237150 6.806157 4.704019 3.533710 5.557721 7.870479 4.877649 1.762422 1.763150 0.000000 6.321309 4.578373 2.053808 10.668854 3.364055 2.162029 6.986158 5.875443 3.813104 8.218306 7.049567 2.723020 9.383908 1.085791 9.336247 8.325861 3.256273 4.655693 4.883968 8.449676 6.318653 3.481023 3.463263 2.360305 0.000000 4.859851 5.751983 9.737956 2.670346 7.076360 8.138519 3.396261 4.613218 7.472030 2.147507 3.876564 8.193707 2.162183 9.388993 1.087066 3.405715 8.843932 5.785623 6.972336 2.450957 4.961168 7.903483 7.722017 9.255205 10.289051 0.000000 5.645088 4.838466 8.840179 2.669891 6.158950 6.634297 3.396716 4.613781 7.180194 3.876811 2.147854 6.017191 2.162019 8.004297 3.405587 1.087133 8.442369 4.222086 7.238420 4.963606 2.424814 5.316351 5.696297 6.876902 8.605848 4.311560 0.000000 4.566926 4.553062 2.061584 10.668570 3.359454 3.812978 6.469037 5.015255 2.153926 7.289194 7.245586 5.301144 9.258387 3.261013 8.664031 8.627345 1.085094 5.383934 2.421460 7.025458 6.973319 5.799180 5.797600 5.753933 4.109008 9.375346 9.315118 0.000000 7.026269 6.801347 10.960617 1.011283 8.201557 8.835899 4.787070 6.222441 9.074420 4.518001 4.022572 8.300451 2.107020 10.216015 3.342805 2.635127 10.413882 6.318399 8.935101 5.455534 4.689121 7.693489 7.842471 9.186070 10.878391 3.677435 2.443616 11.198695 0.000000 6.783449 7.084733 11.265837 1.011375 8.497310 9.333306 4.786994 6.222349 9.169802 4.022625 4.517867 9.026414 2.107004 10.684668 2.635096 3.342834 10.548611 6.803414 8.848715 4.711358 5.440257 8.549285 8.518630 9.999327 11.457473 2.444027 3.677071 11.219187 1.751094 0.000000 1.3742235 0.2086992 0.1834293 -9.96343 -9.95581 -9.92101 -9.91940 -9.91636 -9.91591 -9.91266 -9.91164 -9.91087 -9.90942 -9.90698 -9.89051 -0.96538 -0.87882 -0.85553 -0.85424 -0.78840 -0.74714 -0.71272 -0.69535 -0.68968 -0.64338 -0.61041 -0.57843 -0.57224 -0.55371 -0.52959 -0.50809 -0.49102 -0.48507 -0.46419 -0.43729 -0.41588 -0.41072 -0.40602 -0.40423 -0.39152 -0.38926 -0.37736 -0.37461 -0.36197 -0.35774 -0.35568 -0.34167 -0.33817 -0.31921 -0.31752 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6.961130 9.004473 4.783539 5.490925 8.652717 8.649513 10.134417 11.622511 2.473227 3.704863 11.475202 1.743238 0.000000 1.3537712 0.2003586 0.1757682 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7215 LenP2D= 23829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.61D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -741.397792731942 -741.368145855262 0.029646876681 -741.580091401183 -0.211945545921 -741.635172869948 -0.055081468766 -741.701128516065 -0.065955646116 -741.703617902354 -0.002489386289 -741.704024675247 -0.000406772893 -741.704102523472 -0.000077848225 -741.704111773347 -0.000009249875 -741.704195174920 -0.000083401574 -741.704195259993 -0.000000085073 -741.704195491219 -0.000000231226 -741.704195611171 -0.000000119952 -741.704195624019 -0.000000012848 -741.704195625277 -0.000000001258 -741.704195625297 -0.000000000020 -741.704195625322 -0.000000000025 -741.704195625317 0.000000000005 -741.704195625 18 7.391693730873e+02 -3.916269573913e+03 1.341136242563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86501564e+00 -1.87912270e+00 2.64357568e-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 8 7 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 -0.018013759 0.039925578 -0.000733007 -0.007506853 -0.008496023 0.002021387 -0.016559545 0.000842215 -0.000134763 -0.016087087 0.004803558 -0.000204056 0.050364738 0.019328155 -0.002759574 -0.009392686 -0.026709675 0.002915269 -0.009049992 -0.012646925 0.002313925 -0.002613984 -0.015183218 -0.001060885 -0.019308732 0.026240905 -0.003187023 0.013166002 0.009250340 0.004031484 0.013870283 -0.013908985 -0.002443632 0.002177492 -0.004902762 0.000469820 0.041762008 -0.013740180 0.000825949 -0.018416238 0.002977337 -0.000373402 -0.005153992 0.018487299 0.005982124 -0.011553713 -0.014246561 -0.007306951 -0.016006960 0.005245613 -0.000721019 0.006001798 -0.003023208 0.002160320 0.012482115 0.000749834 -0.000016408 -0.005591847 0.003682025 -0.000314133 -0.005932599 -0.002265288 -0.002822569 0.006761581 -0.004816840 -0.004730145 0.006612995 -0.003843888 0.005870662 -0.003538427 -0.002145176 0.000286103 -0.001865591 -0.008495286 0.000885639 0.005182804 0.002861880 0.002018652 0.003154968 -0.005317082 -0.002087285 -0.002176044 0.007507356 -0.000874641 0.003173286 -0.002859619 -0.000708907 0.004057978 0.000698621 0.000697068 0.050364738 0.011882173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.722201614977 -741.722244064749 -0.000042449772 -741.722243782575 0.000000282174 -741.722244241608 -0.000000459033 -741.722244287217 -0.000000045609 -741.722244300575 -0.000000013358 -741.722244300837 -0.000000000261 -741.722244300900 -0.000000000063 -741.722244300898 0.000000000002 -741.722244301 9 7.380641692080e+02 -3.879080130452e+03 1.323202855777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.737988 -14.045857 -14.029972 -13.983856 -10.009585 -9.972382 -9.962830 -9.928011 -9.925835 -9.923377 -9.923068 -9.920056 -9.919041 -9.915584 -9.915072 -9.912027 -9.899135 -0.951915 -0.871009 -0.862311 -0.847281 -0.780354 -0.736141 -0.702845 -0.691296 -0.683418 -0.638194 -0.608343 -0.576397 -0.566078 -0.550973 -0.525780 -0.504300 -0.492987 -0.488851 -0.463470 -0.427090 -0.412952 -0.406708 -0.403842 -0.398341 -0.388548 -0.385761 -0.376868 -0.372060 -0.362631 -0.356454 -0.355639 -0.340118 -0.335307 -0.313938 -0.312571 -0.295385 -0.275881 -0.240779 -0.226452 -0.212177 -0.208121 -0.191651 -0.188895 -0.077122 -0.050966 -0.037463 -0.034682 0.017192 0.034762 0.042644 0.087287 0.089655 0.092432 0.097787 0.105323 0.116803 0.132837 0.141279 0.146153 0.147016 0.150979 0.154356 0.160620 0.168174 0.174617 0.190615 0.191953 0.205125 0.206555 0.233752 0.235914 0.244762 0.253297 0.256960 0.263281 0.275782 0.280026 0.285621 0.294418 0.300537 0.301429 0.314324 0.322143 0.327590 0.332581 0.343149 0.346898 0.351808 0.355747 0.357339 0.363057 0.372432 0.379167 0.386390 0.389423 0.394470 0.397987 0.405742 0.408068 0.416104 0.422048 0.430718 0.439667 0.442368 0.454801 0.469776 0.485875 0.491479 0.504380 0.519287 0.532536 0.534871 0.558197 0.585783 0.596610 0.607025 0.614857 0.631597 0.643845 0.647553 0.650723 0.661670 0.681630 0.701275 0.729621 0.737835 0.772732 0.784576 0.812834 0.852419 0.856562 0.875772 0.888213 0.909424 0.915736 0.935539 0.946390 0.953664 0.960625 0.991941 0.993870 1.021989 1.030641 1.049283 1.065026 1.077903 1.090407 1.132832 1.133999 1.173652 1.183132 1.220666 1.226483 1.271310 1.326055 1.355645 1.368949 1.398417 1.435193 1.464693 1.498087 1.721605 22.271256 22.342194 22.491146 22.542850 22.561591 22.574510 22.596909 22.617859 22.661863 22.692058 22.701084 22.731724 22.770248 31.471296 31.503406 31.536220 41.564653 29.117274 22.044312 22.046871 22.046703 15.957083 15.957861 15.956536 15.954879 15.954649 15.954538 15.955416 15.953606 15.954880 15.954420 15.954861 15.956004 15.953456 2.429116 2.035964 1.857300 1.916909 1.574742 1.703164 1.587809 1.610041 1.745544 1.558575 1.721667 1.442794 1.513512 1.587579 1.661894 1.242156 1.364415 1.431056 1.545295 1.484061 1.438136 1.321293 1.249137 1.174397 1.197218 1.343935 1.274849 1.468046 1.793407 1.174352 1.171327 1.803257 1.201803 1.460366 1.438715 1.349882 1.610827 1.140420 1.185006 2.198495 1.844429 1.564201 1.941644 1.813161 1.371683 1.451051 1.732547 1.976181 1.321124 1.297734 1.198780 1.216182 1.741418 1.301217 1.761549 1.306805 1.254454 1.390574 1.206210 1.619983 1.379385 1.555014 1.201560 1.554814 1.302103 1.323642 1.500088 1.427576 1.479230 1.697428 1.516981 1.421159 1.707363 1.275408 1.410628 1.332756 1.150291 1.573037 1.371747 1.371185 1.400658 1.378851 1.643266 1.851460 1.673886 1.579836 1.963289 1.586577 1.989978 2.077594 1.849096 1.377212 1.800080 1.976115 1.688362 1.583714 1.708401 1.716359 1.789985 2.411076 2.372308 2.347493 1.845355 1.863069 2.541520 2.264859 1.687086 1.985286 2.475079 2.276447 2.187784 1.713139 2.440508 2.481996 2.571668 2.833870 3.285224 2.664210 2.866369 2.038596 2.028988 2.405859 1.909396 2.325857 2.303540 2.391567 2.437752 2.753834 2.533035 2.946199 2.543679 2.691022 3.049230 2.908184 2.815148 2.755804 2.723239 2.938806 2.886163 2.837124 2.962679 3.002409 2.991208 2.770029 2.654965 2.684741 2.737317 2.893712 2.672559 2.603844 2.875431 2.653541 2.951965 2.735351 2.850717 2.777825 2.981586 3.402180 3.683894 3.218487 3.692933 5.080454 57.411305 57.410359 57.409469 57.406759 57.406739 57.399906 57.401092 57.398322 57.391187 57.396265 57.398822 57.385456 57.381593 80.071083 80.071578 80.070214 105.844359 7.380641692080D+02 PT1644.100S Sat May 6 22:28:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N 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 -0.246525 -0.496661 0.004965 -0.696948 0.372015 0.292694 0.301320 0.134675 -0.272389 -0.362024 -0.380028 -0.846062 0.529241 -0.504627 -0.422809 -0.444769 -0.393086 0.334054 0.313894 0.271569 0.221600 0.228942 0.234670 0.250547 0.253723 0.231829 0.228378 0.245762 0.307161 0.308890 0.00000 -9.97238 -9.96283 -9.92801 -9.92583 -9.92338 -9.92307 -9.92006 -9.91904 -9.91558 -9.91507 -9.91203 -9.89914 -0.95191 -0.87101 -0.86231 -0.84728 -0.78035 -0.73614 -0.70285 -0.69130 -0.68342 -0.63819 -0.60834 -0.57640 -0.56608 -0.55097 -0.52578 -0.50430 -0.49299 -0.48885 -0.46347 -0.42709 -0.41295 -0.40671 -0.40384 -0.39834 -0.38855 -0.38576 -0.37687 -0.37206 -0.36263 -0.35645 -0.35564 -0.34012 -0.33531 -0.31394 -0.31257 -0.29539 -0.27588 -0.24078 -0.22645 -0.21218 -0.20812 -0.19165 -0.18890 -0.07712 -0.05097 -0.03746 -0.03468 0.01719 0.03476 0.04264 0.08729 0.08965 0.09243 0.09779 0.10532 0.11680 0.13284 0.14128 0.14615 0.14702 0.15098 0.15436 0.16062 0.16817 0.17462 0.19062 0.19195 0.20513 0.20656 0.23375 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85920 0.97114 0.86612 1.31300 1.04005 1.02668 0.44097 0.23000 0.38765 1.15912 0.83111 0.82034 0.76253 0.96954 0.99654 1.15820 0.13440 0.17010 0.48088 1.15980 0.83031 0.89329 0.74191 1.16027 0.92286 0.82919 0.29126 -0.10638 0.28794 1.15903 0.83141 0.81202 0.75634 0.95550 0.99932 1.20044 0.19339 0.24364 0.53422 1.17440 0.81405 0.76646 0.32137 0.81557 0.95870 0.79447 -0.08938 -0.11638 0.19427 1.17434 0.81395 0.74857 0.40867 0.91874 0.88282 0.79694 -0.09954 -0.14225 0.23154 1.17429 0.81395 0.74543 0.47781 0.89201 0.90222 0.83171 -0.06326 -0.22808 0.19755 1.17453 0.81397 0.78896 0.24772 0.90021 0.84571 0.74275 0.09644 0.07409 0.17688 1.17433 0.81405 0.75247 0.53915 0.93051 0.93623 0.76721 -0.00642 0.13012 0.24089 1.17441 0.81400 0.75589 0.55994 0.91639 0.94252 0.74329 0.03349 0.17774 0.21455 1.17439 0.81401 0.75080 0.55849 0.92644 0.90673 0.77512 0.11015 0.07752 0.22978 1.17418 0.81430 0.71994 0.75025 0.92841 0.88537 0.91953 0.27419 0.17247 0.20631 1.17446 0.81410 0.77220 0.30909 0.83802 0.93147 0.77930 -0.07139 -0.20027 0.14721 1.17442 0.81408 0.76396 0.51687 0.91801 0.90618 0.76296 0.18405 0.20194 0.23323 1.17431 0.81413 0.74372 0.55153 0.93091 0.88983 0.81510 0.16790 0.07248 0.25552 1.17431 0.81414 0.74348 0.53772 0.90569 0.90832 0.82135 0.11883 0.15372 0.25569 1.17443 0.81413 0.76634 0.51505 0.91462 0.91535 0.75050 0.15963 0.11393 0.23066 0.49868 0.16699 0.50346 0.19154 0.50979 0.21803 0.51834 0.28072 0.50721 0.26513 0.50732 0.26103 0.50872 0.24395 0.51786 0.24103 0.51442 0.26152 0.51481 0.26368 0.51663 0.24449 0.49449 0.19361 0.49410 0.19209 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 O N 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 -0.267312 -0.482765 -0.010449 -0.685310 0.366485 0.266210 0.256372 0.138753 -0.278541 -0.332206 -0.323427 -0.844953 0.505811 -0.475695 -0.415423 -0.433271 -0.354632 0.334329 0.304994 0.272180 0.200936 0.227662 0.231651 0.247327 0.241110 0.224062 0.221507 0.238880 0.311905 0.313808 0.00000 3.16691272e+00 -1.93238821e+00 8.85050059e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0495 -4.9116 0.2250 9.4323 -85.6202 -91.1075 -104.8734 -0.9582 0.1257 2.1673 8.2468 2.7596 -11.0064 -0.9582 0.1257 2.1673 410.0125 -11.6090 -5.6857 -0.1315 -31.4457 6.6456 -5.9322 4.9465 -3.9340 15.7151 -5872.3013 -1046.6669 -147.0780 -87.7311 15.3783 -18.5369 -1.5020 -10.7738 -15.7672 -1024.4229 -1235.3843 -209.5126 41.3443 -10.9667 10.5591 0 -741.7222443 9.21E-9 2.667E-5 6.1313108,2.0516656,-8.1829764,-0.7123813,0.0934842,1.6113066 C01 [X(C13H13N3O1)] 3.1669127 -1.9323882 0.088505 @ 0.000025520 -0.000036406 -0.000005289 0.000011159 0.000018535 -0.000005072 0.000029140 0.000018350 -0.000004946 -0.000041346 0.000005310 -0.000015661 0.000056316 0.000067756 0.000003109 -0.000032315 -0.000045428 0.000007509 0.000098213 -0.000018247 0.000031350 -0.000136091 0.000013505 0.000006894 -0.000066010 -0.000002362 -0.000014556 -0.000013827 -0.000006564 -0.000018758 0.000025682 0.000000303 -0.000021922 -0.000005215 -0.000009166 0.000001515 0.000055399 0.000002056 0.000022464 0.000010284 0.000018444 -0.000002220 -0.000021993 -0.000005961 -0.000006960 -0.000049421 0.000014160 0.000004125 -0.000006455 -0.000041478 0.000010956 -0.000007317 0.000011551 -0.000011984 0.000030733 -0.000009137 -0.000002376 -0.000001387 0.000000329 0.000001072 0.000003315 -0.000000805 0.000009825 0.000001308 0.000003956 0.000005720 -0.000000529 0.000002093 -0.000006357 -0.000001716 0.000007242 -0.000002143 0.000005495 -0.000004859 -0.000000588 0.000000561 -0.000000477 0.000005228 0.000007572 -0.000001864 -0.000000103 0.000008839 0.000002033 -0.000003265 0.000007827 0.000003483 0.000004075 0.000006257 -0.000006350 0.000008361 214.15859999999992 AuxInfo=1/0/N:12,10,11,15,16,9,17,14,6,7,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:30O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;;s1s2s7;s5;s7;s7;s6;s4;s3s6;s10s13;s11s13;s3s9;s2;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000037556 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:12,10,11,15,16,9,17,14,6,7,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:30O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;;s1s2s7;s5;s7;s7;s6;s4;s3s6;s10s13;s11s13;s3s9;s2;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24594.inp" -scrdir="/scratch/" chk=000037556-Freq.chk nprocshared=8 mem=31GB #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 000037556 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000137 0.000027 0.004585 0.001403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039103e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.0908455824 196 460 196 60 60 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 30 30 30 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 0 214.15859999999992 AuxInfo=1/0/N:12,10,11,15,16,9,17,14,6,7,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:30O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;;s1s2s7;s5;s7;s7;s6;s4;s3s6;s10s13;s11s13;s3s9;s2;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350353 0.000000 5.329196 4.273871 0.000000 6.468050 6.532337 10.802431 0.000000 2.976326 1.414090 2.860699 7.945140 0.000000 4.389098 2.439313 2.466512 8.716791 1.432624 0.000000 2.422682 2.454223 6.663277 4.256958 3.823310 4.860333 0.000000 1.270506 1.407736 5.293873 5.750768 2.542586 3.791993 1.496195 0.000000 2.893777 2.496201 2.454945 8.799143 1.420850 2.454272 4.548996 3.075725 0.000000 2.848423 3.723586 7.776871 3.726616 5.009917 6.156943 1.421990 2.493397 5.499864 0.000000 3.716521 2.937061 7.144901 3.729545 4.320702 5.021258 1.422827 2.586108 5.337634 2.437079 0.000000 5.201465 2.900883 3.833896 8.289125 2.581008 1.516941 4.954843 4.289948 3.864667 6.329582 4.701335 0.000000 5.109336 5.169248 9.439410 1.390037 6.580449 7.409698 2.866930 4.361010 7.410434 2.455511 2.458027 7.093007 0.000000 5.327441 3.715020 1.366124 10.112640 2.430548 1.413021 6.167571 4.967766 2.762628 7.411987 6.411317 2.545568 8.792693 0.000000 4.243724 4.901064 9.076284 2.450398 6.257889 7.297754 2.462656 3.800068 6.855819 1.400780 2.819916 7.261586 1.428468 8.613698 0.000000 4.875076 4.332962 8.540894 2.449482 5.720687 6.365891 2.464548 3.864345 6.728621 2.818339 1.404677 5.890163 1.427356 7.767155 2.453698 0.000000 4.257734 3.755580 1.366720 10.180263 2.432986 2.781047 5.941272 4.479400 1.409875 6.908391 6.650202 4.296604 8.794150 2.318806 8.264692 8.051962 0.000000 3.222375 1.020814 4.777615 6.173810 2.069274 2.547315 2.535010 2.068972 3.374206 3.909590 2.513212 2.422251 4.877145 3.950611 4.880561 3.849464 4.502189 0.000000 2.189040 2.756388 3.433952 8.505154 2.181907 3.447872 4.279074 2.797431 1.090159 4.998461 5.295753 4.756707 7.121018 3.852453 6.390083 6.629479 2.185646 3.758026 0.000000 2.486821 4.009127 7.717083 4.621345 5.117256 6.395686 2.161198 2.644242 5.332003 1.094949 3.420975 6.796492 3.453367 7.535986 2.174964 3.912988 6.710655 4.427032 4.654363 0.000000 4.088332 2.678106 6.606665 4.593111 3.913455 4.353566 2.200764 2.857049 5.095245 3.445351 1.097860 3.845081 3.435260 5.741559 3.916411 2.145882 6.293802 2.003144 5.265121 4.343685 0.000000 5.227896 2.923883 4.498049 7.744435 2.933048 2.190995 4.661059 4.206299 4.260152 6.078341 4.182492 1.109129 6.595435 3.282231 6.905125 5.303444 4.839646 2.296794 5.046415 6.664040 3.194554 0.000000 5.178335 2.914084 4.506041 7.803752 2.927007 2.191720 4.683187 4.190893 4.256286 5.982940 4.403107 1.108828 6.648516 3.290677 6.836784 5.502226 4.842597 2.264322 5.036821 6.484370 3.661421 1.793159 0.000000 6.252213 3.985076 3.992935 9.244347 3.483995 2.164089 6.048911 5.382721 4.618119 7.424352 5.723348 1.102885 8.094606 2.626853 8.327764 6.847626 4.761539 3.519084 5.599918 7.894643 4.811940 1.777532 1.777121 0.000000 6.378646 4.605775 2.089822 10.813206 3.431109 2.172184 7.031947 5.928340 3.859892 8.323847 7.120859 2.744149 9.534748 1.097641 9.467277 8.425545 3.298204 4.663172 4.949442 8.517221 6.350160 3.506496 3.519102 2.358941 0.000000 4.889070 5.855151 9.940407 2.691831 7.169187 8.272565 3.452587 4.661378 7.645513 2.168002 3.916523 8.302324 2.188584 9.556529 1.096618 3.449608 9.050630 5.908692 7.074925 2.509077 5.012892 7.981704 7.853417 9.374011 10.441863 0.000000 5.840500 4.996277 9.057767 2.691813 6.321452 6.769188 3.454323 4.753372 7.440751 3.914738 2.170750 6.075237 2.188134 8.166632 3.449991 1.096585 8.702008 4.351140 7.454124 5.009245 2.459646 5.381913 5.698829 6.928043 8.713726 4.360221 0.000000 4.711688 4.661063 2.091430 10.922737 3.431194 3.876561 6.668184 5.177145 2.174430 7.499891 7.500967 5.391429 9.533135 3.298059 8.885750 8.889794 1.095877 5.486172 2.523643 7.164283 7.227293 5.918667 5.921882 5.824895 4.172318 9.592427 9.597316 0.000000 7.180873 6.970041 11.202771 1.016074 8.370918 9.009400 4.859740 6.348360 9.330230 4.553223 4.063687 8.426524 2.102564 10.416793 3.375769 2.667987 10.680612 6.487207 9.129723 5.515957 4.748829 7.810748 7.944394 9.314734 11.039767 3.705227 2.477252 11.480439 0.000000 6.886955 7.230276 11.495640 1.016143 8.637418 9.496441 4.856317 6.317954 9.393007 4.057085 4.553942 9.154329 2.100525 10.877543 2.665237 3.373491 10.792710 6.961130 9.004473 4.783538 5.490925 8.652717 8.649513 10.134418 11.622511 2.473227 3.704863 11.475203 1.743238 0.000000 C13H13N3O 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 0 214.15859999999992 AuxInfo=1/0/N:12,10,11,15,16,9,17,14,6,7,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:30O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;;s1s2s7;s5;s7;s7;s6;s4;s3s6;s10s13;s11s13;s3s9;s2;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3537714 0.2003586 0.1757682 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= 8256 NPrTT= 42591 LenC2= 7215 LenP2D= 23829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.61D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -741.427805156502 -741.513257480305 -0.085452323803 -741.569802650159 -0.056545169854 -741.189062655176 0.380739994983 -741.696271528203 -0.507208873026 -741.719583253389 -0.023311725187 -741.722018523064 -0.002435269675 -741.722187273583 -0.000168750519 -741.722206939453 -0.000019665870 -741.722209205143 -0.000002265690 -741.722243925093 -0.000034719950 -741.722243844567 0.000000080525 -741.722244187087 -0.000000342520 -741.722244297140 -0.000000110053 -741.722244308879 -0.000000011739 -741.722244309729 -0.000000000850 -741.722244309799 -0.000000000070 -741.722244309791 0.000000000008 -741.722244309813 -0.000000000022 -741.722244310 19 7.380641852439e+02 -3.879080162122e+03 1.323202886986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329985. IVT= 136926 IEndB= 136926 NGot= 4160749568 MDV= 3974242172 LenX= 3974242172 LenY= 3974203315 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202029. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 7.99D+02 2.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.87D+02 3.27D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 1.18D+00 1.38D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 1.17D-03 4.32D-03. 66 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 1.46D-07 3.42D-05. 13 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 1.02D-11 2.66D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 2.25D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 441 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.440 -10.582 170.693 -3.913 -3.922 73.305 542.704 -35.004 377.952 -10.400 -11.770 113.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1210.200S Sat May 6 22:32:00 2017 -18.73799 -14.04586 -14.02997 -13.98386 -10.00959 -9.97238 -9.96283 -9.92801 -9.92583 -9.92338 -9.92307 -9.92005 -9.91904 -9.91558 -9.91507 -9.91203 -9.89913 -0.95192 -0.87101 -0.86231 -0.84728 -0.78035 -0.73614 -0.70285 -0.69130 -0.68342 -0.63819 -0.60834 -0.57640 -0.56608 -0.55097 -0.52578 -0.50430 -0.49299 -0.48885 -0.46347 -0.42709 -0.41295 -0.40671 -0.40384 -0.39834 -0.38855 -0.38576 -0.37687 -0.37206 -0.36263 -0.35645 -0.35564 -0.34012 -0.33531 -0.31394 -0.31257 -0.29538 -0.27588 -0.24078 -0.22645 -0.21218 -0.20812 -0.19165 -0.18890 -0.07712 -0.05096 -0.03746 -0.03468 0.01719 0.03476 0.04264 0.08729 0.08966 0.09243 0.09778 0.10533 0.11680 0.13284 0.14128 0.14615 0.14701 0.15098 0.15435 0.16062 0.16817 0.17462 0.19062 0.19194 0.20512 0.20656 0.23375 0.23591 0.24476 0.25330 0.25698 0.26328 0.27579 0.28003 0.28562 0.29442 0.30054 0.30143 0.31433 0.32214 0.32759 0.33259 0.34314 0.34689 0.35181 0.35575 0.35733 0.36306 0.37244 0.37917 0.38638 0.38944 0.39448 0.39800 0.40574 0.40806 0.41610 0.42205 0.43072 0.43968 0.44238 0.45480 0.46978 0.48587 0.49149 0.50438 0.51928 0.53254 0.53487 0.55820 0.58578 0.59661 0.60702 0.61486 0.63159 0.64385 0.64754 0.65070 0.66167 0.68164 0.70128 0.72963 0.73784 0.77272 0.78458 0.81283 0.85242 0.85657 0.87578 0.88822 0.90942 0.91574 0.93553 0.94639 0.95367 0.96063 0.99195 0.99388 1.02201 1.03063 1.04928 1.06502 1.07791 1.09040 1.13287 1.13401 1.17365 1.18314 1.22067 1.22649 1.27131 1.32606 1.35565 1.36895 1.39842 1.43520 1.46469 1.49809 1.72160 22.27126 22.34219 22.49115 22.54285 22.56159 22.57451 22.59691 22.61786 22.66186 22.69206 22.70109 22.73172 22.77025 31.47130 31.50341 31.53622 41.56465 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 O N 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 -0.267289 -0.482708 -0.010455 -0.685309 0.366435 0.266167 0.256431 0.138693 -0.278496 -0.332200 -0.323473 -0.844944 0.505812 -0.475681 -0.415426 -0.433263 -0.354629 0.334325 0.304994 0.272173 0.200932 0.227665 0.231654 0.247325 0.241109 0.224063 0.221497 0.238884 0.311904 0.313808 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 16 17 O N N N C C C C C C C C C C C C C -0.267289 -0.148383 -0.010455 -0.059597 0.366435 0.266167 0.256431 0.138693 0.026498 -0.060027 -0.122541 -0.138301 0.505812 -0.234571 -0.191363 -0.211766 -0.115744 0.00000 -3.18285129e+00 1.90314829e+00 1.37259363e-01 3.03440399e+02 -1.05816225e+01 1.70693024e+02 -3.91332287e+00 -3.92187638e+00 7.33054829e+01 -8.0143 -2.5807 -0.0008 -0.0006 0.0001 4.6748 26.3291 36.8261 65.2505 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2918 36.8238 65.2461 90.2181 113.9197 170.6565 192.2489 201.3041 221.1331 263.5761 296.5417 313.1840 371.2952 404.9973 408.8300 412.1268 414.8940 424.7243 437.5395 506.7187 539.5031 562.7050 582.1066 626.6276 633.4892 637.2778 685.7988 752.1511 757.6803 768.4443 809.1060 818.5142 837.6070 845.4849 857.5777 867.4002 917.2155 936.2584 983.7796 984.7547 989.6968 997.4448 1020.8090 1035.6826 1043.9484 1079.8295 1136.0214 1168.5830 1192.8055 1194.2468 1254.1902 1281.9896 1305.6974 1316.0921 1328.8718 1332.8823 1385.7035 1397.9499 1405.5343 1436.5088 1450.1510 1478.0130 1479.5168 1491.1384 1520.2287 1560.7423 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