Gaussian 09 GINC-KIMIK2023 CBGUSER 000053001 EM64L-G09RevD.01 18-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 220.13999999999993 0 1 AuxInfo=1/0/N:14,15,11,12,16,9,6,7,10,13,8,17,5,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29OOO1NN2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s4;s4s5;s8;s8;;s11s13;s12s13;s5s9;s2s3s13;s6;s6;s7;s7;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23547.inp" -scrdir="/scratch/" chk=000053001.chk nprocshared=4 mem=7GB #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 000053001 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 7 8 17 29 17 6 9 10 10 16 7 18 19 20 21 11 12 16 22 23 14 24 15 25 14 15 17 26 27 28 1.4269 1.3609 1.3612 0.9811 1.2352 1.4613 1.3553 1.3561 1.3146 1.3724 1.5227 1.0963 1.0954 1.0959 1.0981 1.3949 1.3948 1.3751 1.0811 1.0815 1.3949 1.0859 1.3948 1.0867 1.3948 1.3949 1.4544 1.087 1.0864 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 17 6 6 9 10 4 4 4 7 7 18 1 1 1 6 6 20 1 1 11 4 4 16 4 4 5 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 5 5 9 2 2 3 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 29 9 10 10 16 7 18 19 18 19 19 6 20 21 20 21 21 11 12 12 16 22 22 5 23 23 14 24 24 15 25 25 15 17 17 13 26 26 13 27 27 9 28 28 3 13 13 117.0831 111.8417 125.6612 125.6073 108.7314 104.7514 112.5204 106.5238 107.4876 110.7104 111.0372 108.3475 109.6949 108.9051 111.6357 109.3678 107.8986 109.3098 120.0068 119.9995 119.9936 104.1892 123.3941 132.4167 111.1587 123.2248 125.6164 120.0061 122.3341 117.6359 120.0039 120.2639 119.7322 119.9977 119.9658 120.0365 119.9962 118.8895 121.1131 120.0024 117.5806 122.4169 111.1692 121.2954 127.5353 122.107 112.4749 125.4181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 29 29 9 9 9 10 10 10 6 6 10 10 6 6 9 9 16 16 10 10 4 4 4 18 18 18 19 19 19 1 1 12 12 1 1 11 11 4 4 22 22 8 8 24 24 8 8 25 25 15 15 17 17 14 14 17 17 14 14 15 15 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 8 8 17 17 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 6 20 21 11 12 3 13 7 18 19 7 18 19 16 22 16 22 5 23 5 23 4 23 9 28 1 20 21 1 20 21 1 20 21 14 24 14 24 15 25 15 25 5 28 5 28 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 2 3 2 3 -150.481 89.8551 -30.933 -30.0085 150.0898 -0.0163 -179.9603 -90.0038 31.4853 147.4436 89.9969 -148.514 -32.5557 179.9857 0.0566 -0.0149 -179.944 179.9886 -0.1021 -0.0108 179.8985 0.0315 -179.8751 -0.0416 179.9485 61.6828 -178.9369 -60.1294 -57.3903 61.99 -179.2025 -177.786 -58.4056 60.4019 -179.9113 -1.7333 -0.0096 178.1684 179.9156 -0.1218 0.0139 179.9765 0.0352 -179.9542 179.955 -0.0344 0.0053 179.6047 -178.2569 1.3425 -0.0139 179.991 -179.9767 0.0281 -0.0053 -179.5956 179.9658 0.3755 0.0096 -179.9955 -179.9615 0.0334 179.9387 -0.003 -0.0901 179.9681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7024 LenP2D= 23255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.74D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00368 0.00396 0.01363 0.01498 0.01907 0.01915 0.02152 0.02156 0.02157 0.02158 0.02158 0.02176 0.02186 0.02202 0.02208 0.02274 0.02366 0.02448 0.03917 0.04287 0.05059 0.05426 0.05575 0.05801 0.05878 0.09561 0.10910 0.12696 0.13479 0.14800 0.15400 0.15988 0.16001 0.16002 0.16021 0.16040 0.16164 0.21195 0.21996 0.22302 0.22886 0.23271 0.23774 0.23865 0.24670 0.24998 0.25039 0.25109 0.26812 0.29753 0.30956 0.33869 0.34045 0.34134 0.34314 0.35144 0.35192 0.35236 0.35512 0.35727 0.35853 0.35988 0.36360 0.37203 0.38790 0.42293 0.42806 0.44166 0.46139 0.46247 0.46884 0.47221 0.47935 0.49625 0.51086 0.52421 0.53684 0.54861 0.62527 0.87845 RFO step: Lambda=-1.29852079D-07. 1 2 3 0.00143137 0.00000109 0.00000000 0.00000104 0.00000081 0.00000081 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.78601 2.64685 2.65959 1.87916 2.37451 2.77517 2.65323 2.64199 2.54394 2.65763 2.89577 2.08905 2.08783 2.09571 2.09275 2.68249 2.68157 2.63948 2.05192 2.05672 2.65980 2.06618 2.65057 2.06716 2.67858 2.68792 2.79896 2.06921 2.06567 2.05499 2.06318 1.89316 2.21609 2.20278 1.86428 1.83504 1.98828 1.92046 1.87911 1.89578 1.89566 1.88161 1.86579 1.90973 1.92423 1.91545 1.93542 1.91266 2.16839 2.01078 2.10401 1.84455 2.12335 2.31510 1.95026 2.14061 2.19228 2.07953 2.11841 2.08524 2.09074 2.07282 2.11962 2.08478 2.06596 2.13244 2.10822 2.10607 2.06890 2.09909 2.10396 2.08013 1.93064 2.11327 2.23927 2.11712 1.96497 2.20109 3.13683 1.06361 -1.04113 0.00985 -3.12863 0.00229 -3.13990 -1.14398 0.98959 3.03588 2.00789 -2.14172 -0.09543 -3.13499 0.02457 -0.00206 -3.12569 3.13518 0.00175 0.00217 -3.13126 -0.00130 3.13184 -0.00007 3.14120 1.31177 -2.90193 -0.78630 -0.83533 1.23416 -2.93340 -2.87740 -0.80791 1.30772 -3.13660 0.00762 0.00172 -3.13725 3.13693 -0.00261 -0.00167 -3.14122 0.00136 -3.13988 3.12216 -0.01908 -0.00024 -3.14069 3.13878 -0.00167 0.00013 -3.14127 3.13962 -0.00178 -0.00128 3.13920 3.14031 -0.00240 0.00133 -3.14045 -3.14025 0.00114 3.14024 -0.00198 -0.00136 3.13960 0.00004 -0.00008 0.00001 -0.00001 -0.00005 0.00007 -0.00004 -0.00002 0.00002 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00006 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00002 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00003 -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 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00006 0.00009 -0.00004 -0.00006 -0.00002 -0.00002 -0.00010 -0.00005 0.00002 0.00005 0.00000 -0.00004 -0.00005 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00008 0.00002 -0.00013 0.00003 0.00009 0.00016 -0.00010 -0.00010 0.00003 0.00000 0.00022 -0.00004 -0.00019 -0.00003 -0.00003 0.00021 -0.00001 0.00004 -0.00002 0.00006 -0.00004 0.00002 0.00003 -0.00006 -0.00012 0.00003 0.00008 0.00002 0.00010 -0.00012 0.00002 0.00001 -0.00003 -0.00004 0.00007 -0.00003 0.00001 -0.00011 0.00009 0.00001 -0.00010 0.00009 -0.00015 0.00006 0.00009 -0.00002 -0.00001 0.00004 0.00039 0.00026 0.00025 0.00007 0.00006 0.00007 -0.00002 -0.00212 -0.00226 -0.00234 -0.00304 -0.00318 -0.00327 -0.00111 -0.00072 -0.00034 0.00005 0.00063 0.00097 -0.00015 0.00020 0.00056 0.00020 -0.00078 -0.00017 -0.00002 -0.00004 0.00014 0.00018 0.00016 0.00034 0.00011 0.00008 0.00026 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00004 0.00002 0.00002 0.00070 0.00003 0.00025 -0.00042 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00001 0.00004 0.00001 -0.00004 0.00000 -0.00004 -0.00001 0.00009 0.00000 0.00010 0.00000 0.00015 -0.00011 0.00000 0.00000 -0.00004 0.00021 -0.00009 0.00001 0.00003 -0.00012 -0.00007 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00004 0.00012 0.00000 -0.00002 0.00005 0.00000 0.00001 0.00001 -0.00006 0.00000 0.00006 0.00001 0.00001 -0.00001 0.00014 0.00001 0.00000 0.00006 -0.00006 -0.00021 -0.00008 -0.00001 -0.00005 0.00008 -0.00001 0.00006 0.00012 -0.00008 0.00003 0.00003 -0.00008 -0.00001 0.00009 0.00006 -0.00015 -0.00007 0.00005 0.00002 0.00017 -0.00004 -0.00014 0.00007 0.00010 -0.00018 0.00008 0.00009 -0.00017 -0.00006 0.00003 0.00003 0.00003 -0.00019 0.00016 0.00003 -0.00012 0.00009 0.00017 -0.00008 -0.00008 0.00009 -0.00009 -0.00001 0.00055 0.00050 0.00054 -0.00024 -0.00025 -0.00009 0.00014 0.00124 0.00129 0.00134 0.00147 0.00152 0.00156 -0.00011 -0.00021 -0.00030 -0.00040 -0.00005 -0.00009 0.00014 0.00009 0.00009 0.00013 -0.00028 -0.00015 0.00016 0.00015 0.00010 0.00016 0.00015 0.00010 0.00005 0.00003 -0.00002 -0.00012 -0.00024 -0.00010 -0.00022 0.00013 0.00015 0.00011 0.00014 0.00036 0.00022 0.00048 0.00033 0.00004 -0.00001 0.00015 0.00010 -0.00006 0.00004 -0.00008 0.00001 0.00001 0.00006 0.00002 0.00007 0.00000 -0.00010 -0.00001 -0.00011 -0.00006 0.00018 -0.00005 0.00019 0.00020 -0.00017 0.00009 -0.00004 -0.00010 0.00019 -0.00011 -0.00010 -0.00001 -0.00009 -0.00002 -0.00002 -0.00002 -0.00006 0.00000 -0.00001 0.00003 0.00014 0.00000 -0.00001 0.00010 0.00001 0.00002 0.00001 -0.00009 0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00006 0.00003 -0.00013 0.00010 0.00003 -0.00005 -0.00018 -0.00011 -0.00002 0.00009 0.00021 0.00002 -0.00007 -0.00011 0.00001 0.00024 -0.00010 0.00002 0.00007 0.00012 -0.00019 -0.00005 0.00008 -0.00003 0.00005 0.00000 -0.00005 0.00010 0.00020 -0.00030 0.00010 0.00010 -0.00020 -0.00010 0.00010 0.00000 0.00005 -0.00030 0.00025 0.00005 -0.00022 0.00018 0.00001 -0.00002 0.00001 0.00007 -0.00010 0.00003 0.00095 0.00075 0.00079 -0.00017 -0.00020 -0.00003 0.00011 -0.00087 -0.00097 -0.00101 -0.00157 -0.00166 -0.00171 -0.00122 -0.00093 -0.00064 -0.00034 0.00057 0.00087 -0.00001 0.00029 0.00064 0.00033 -0.00106 -0.00031 0.00015 0.00011 0.00024 0.00035 0.00031 0.00043 0.00016 0.00012 0.00024 -0.00015 -0.00025 -0.00012 -0.00021 0.00016 0.00019 0.00013 0.00016 0.00106 0.00024 0.00072 -0.00009 0.00004 0.00001 0.00013 0.00010 -0.00004 0.00002 -0.00008 -0.00002 0.00005 0.00007 0.00006 0.00009 -0.00004 -0.00010 -0.00006 -0.00012 0.00003 0.00018 0.00005 0.00020 2.78621 2.64668 2.65968 1.87912 2.37441 2.77536 2.65312 2.64189 2.54393 2.65754 2.89575 2.08903 2.08781 2.09565 2.09275 2.68248 2.68160 2.63962 2.05192 2.05671 2.65989 2.06619 2.65060 2.06717 2.67848 2.68793 2.79902 2.06921 2.06566 2.05498 2.06324 1.89320 2.21597 2.20288 1.86431 1.83500 1.98810 1.92035 1.87909 1.89587 1.89587 1.88164 1.86572 1.90961 1.92423 1.91570 1.93532 1.91268 2.16846 2.01090 2.10382 1.84450 2.12344 2.31507 1.95031 2.14061 2.19223 2.07963 2.11861 2.08494 2.09084 2.07293 2.11942 2.08468 2.06606 2.13245 2.10826 2.10577 2.06915 2.09914 2.10374 2.08031 1.93066 2.11325 2.23928 2.11718 1.96488 2.20112 3.13777 1.06437 -1.04034 0.00968 -3.12883 0.00226 -3.13978 -1.14485 0.98862 3.03487 2.00632 -2.14339 -0.09714 -3.13622 0.02364 -0.00270 -3.12603 3.13575 0.00263 0.00216 -3.13097 -0.00065 3.13217 -0.00113 3.14088 1.31191 -2.90182 -0.78607 -0.83498 1.23447 -2.93296 -2.87724 -0.80779 1.30796 -3.13676 0.00737 0.00160 -3.13746 3.13709 -0.00242 -0.00154 -3.14106 0.00242 -3.13964 3.12288 -0.01917 -0.00020 -3.14068 3.13891 -0.00157 0.00008 -3.14125 3.13954 -0.00179 -0.00124 3.13927 3.14037 -0.00231 0.00129 -3.14056 -3.14031 0.00102 3.14026 -0.00180 -0.00132 3.13980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.005354 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.376163e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 7 8 17 29 17 6 9 10 10 16 7 18 19 20 21 11 12 16 22 23 14 24 15 25 14 15 17 26 27 28 1.4743 1.4007 1.4074 0.9944 1.2565 1.4686 1.404 1.3981 1.3462 1.4064 1.5324 1.1055 1.1048 1.109 1.1074 1.4195 1.419 1.3968 1.0858 1.0884 1.4075 1.0934 1.4026 1.0939 1.4174 1.4224 1.4811 1.095 1.0931 1.0875 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 17 6 6 9 10 4 4 4 7 7 18 1 1 1 6 6 20 1 1 11 4 4 16 4 4 5 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 5 5 9 2 2 3 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 29 9 10 10 16 7 18 19 18 19 19 6 20 21 20 21 21 11 12 12 16 22 22 5 23 23 14 24 24 15 25 25 15 17 17 13 26 26 13 27 27 9 28 28 3 13 13 118.2112 108.4703 126.9728 126.2097 106.8154 105.1401 113.9203 110.0344 107.665 108.6202 108.6134 107.8086 106.9016 109.4192 110.2501 109.7474 110.8914 109.5871 124.2394 115.2094 120.5509 105.6851 121.6593 132.6454 111.7417 122.648 125.6085 119.1483 121.3761 119.4755 119.7905 118.7641 121.4453 119.449 118.3711 122.1799 120.7919 120.6691 118.539 120.2693 120.5478 119.1829 110.6175 121.0815 128.301 121.3018 112.5847 126.1134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 29 29 9 9 9 10 10 10 6 6 10 10 6 6 9 9 16 16 10 10 4 4 4 18 18 18 19 19 19 1 1 12 12 1 1 11 11 4 4 22 22 8 8 24 24 8 8 25 25 15 15 17 17 14 14 17 17 14 14 15 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 7 7 7 8 8 17 17 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 6 20 21 11 12 3 13 7 18 19 7 18 19 16 22 16 22 5 23 5 23 4 23 9 28 1 20 21 1 20 21 1 20 21 14 24 14 24 15 25 15 25 5 28 5 28 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 2 3 2 179.7271 60.9406 -59.6524 0.5643 -179.2573 0.131 -179.9029 -65.5454 56.6994 173.9431 115.0435 -122.7117 -5.468 -179.6218 1.4076 -0.1183 -179.0888 179.6326 0.1005 0.1241 -179.4079 -0.0744 179.441 -0.0039 179.9774 75.1587 -166.2683 -45.0518 -47.8607 70.7123 -168.0712 -164.8627 -46.2896 74.9268 -179.7141 0.4364 0.0985 -179.751 179.7331 -0.1497 -0.0957 -179.9784 0.0777 -179.902 178.8864 -1.0933 -0.0135 -179.9484 179.8389 -0.096 0.0073 -179.9814 179.8868 -0.1019 -0.0733 179.8629 179.9264 -0.1374 0.0764 -179.9347 -179.9233 0.0655 179.9222 -0.1136 -0.0781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 220.13999999999993 AuxInfo=1/0/N:14,15,11,12,16,9,6,7,10,13,8,17,5,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29OOO1NN2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s4;s4s5;s8;s8;;s11s13;s12s13;s5s9;s2s3s13;s6;s6;s7;s7;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.253693 0.000000 6.400258 2.272890 0.000000 2.911527 8.331407 8.589027 0.000000 4.682857 8.812154 9.281153 2.203168 0.000000 2.412292 8.426797 8.408021 1.461312 3.607962 0.000000 1.426882 7.202657 7.000243 2.481662 4.409876 1.522722 0.000000 1.360893 4.928165 5.060878 3.923062 5.310266 3.619183 2.378275 0.000000 3.209584 8.234459 8.843520 1.355349 2.266560 2.506339 3.350646 4.147146 0.000000 3.938699 8.676374 8.868237 1.356086 1.314561 2.506383 3.350518 4.695430 2.203725 0.000000 2.386741 4.756117 4.266641 4.772697 6.124253 4.260651 2.783754 1.394914 5.272885 5.360904 0.000000 2.386543 4.068106 4.803640 4.570294 5.579001 4.615197 3.614719 1.394787 4.411619 5.277928 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8.434128 1.777030 0.000000 2.061630 7.617657 7.184845 3.415275 5.425486 2.150937 1.095910 2.881695 4.301573 4.291480 2.950079 4.224913 5.309738 4.318281 5.272001 5.414818 6.688192 2.509009 2.490431 0.000000 2.096931 6.924678 6.561791 2.713839 4.219006 2.133584 1.098065 2.529293 3.724692 3.143111 2.589578 3.732920 4.699854 3.814640 4.666853 4.482993 6.036684 3.056023 2.481882 1.789587 0.000000 3.069837 8.185872 8.910422 2.149087 3.328213 2.816719 3.525041 4.072144 1.081065 3.236441 5.325449 4.235077 6.545495 6.441351 5.573592 2.250532 7.919093 2.552643 3.752371 4.346935 4.144019 0.000000 4.403118 9.016958 8.955606 2.148397 2.133869 2.813766 3.521519 5.084103 3.235929 1.081450 5.488579 5.830979 7.120563 6.523128 6.813626 3.182666 8.356850 3.750354 2.574059 4.324226 3.082126 4.221843 0.000000 2.669291 5.712973 4.905307 4.817864 6.330764 4.048153 2.538268 2.178403 5.549443 5.384039 1.085941 3.414931 3.383309 2.128402 3.874588 6.405577 4.594535 4.623773 4.467999 2.381000 2.299096 5.659481 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9.275225 9.686763 9.373688 8.129203 5.879709 9.189230 9.571920 5.613251 5.049030 3.208114 4.401115 3.654293 9.441490 1.951728 9.849881 10.153606 8.516292 7.809097 9.156404 9.877943 6.518629 5.660862 4.624232 3.284276 9.652498 0.000000 1.0710366 0.1980108 0.1839390 -10.03133 -9.98320 -9.98109 -9.96776 -9.94171 -9.92356 -9.92355 -9.92257 -9.91988 -9.91889 -9.91581 -9.90375 -1.03115 -1.01797 -0.96436 -0.94130 -0.83207 -0.80671 -0.74119 -0.70844 -0.70207 -0.68291 -0.63407 -0.60864 -0.57150 -0.55582 -0.54652 -0.52504 -0.51441 -0.50038 -0.48616 -0.45786 -0.44388 -0.42482 -0.41917 -0.41157 -0.40870 -0.40149 -0.39361 -0.38886 -0.38415 -0.37144 -0.36510 -0.35829 -0.34995 -0.33923 -0.32818 -0.31028 -0.28744 -0.27561 -0.24726 -0.24563 -0.23003 -0.22066 -0.20691 -0.20574 -0.08204 -0.05256 -0.01015 0.01088 0.02804 0.04144 0.04784 0.06590 0.07883 0.08814 0.09768 0.10834 0.11256 0.12201 0.13196 0.14009 0.14142 0.15095 0.15560 0.15734 0.16279 0.17649 0.18052 0.18754 0.20184 0.20913 0.21914 0.22926 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H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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0.06923 0.21434 1.17433 0.81416 0.74751 0.59884 0.86211 0.91297 0.84939 0.04454 0.13999 0.12096 1.17440 0.81397 0.78206 0.24645 0.78795 0.90777 0.86993 -0.00134 -0.06749 0.09454 1.17428 0.81430 0.76163 0.41150 0.86576 0.86572 0.91294 0.23077 0.01397 0.13820 1.17426 0.81436 0.77397 0.39197 0.86122 0.88460 0.88886 0.21892 0.14017 0.10130 1.17427 0.81409 0.74825 0.51760 0.91177 0.89700 0.85540 0.03771 0.20136 0.20286 1.17431 0.81406 0.74950 0.53868 0.92113 0.87144 0.85723 0.09239 0.12278 0.22397 1.17424 0.81395 0.75598 0.40256 0.88877 0.90386 0.87009 -0.02751 -0.06900 0.04081 1.17437 0.81394 0.75339 0.56887 0.91243 0.88002 0.82990 0.12413 0.12295 0.19296 1.17437 0.81398 0.75649 0.54689 0.90190 0.90095 0.81995 0.03670 0.18849 0.16034 1.17431 0.81425 0.76212 0.47197 0.83656 0.95544 0.84377 0.23913 0.16918 0.08081 1.17453 0.81385 0.80832 0.17226 0.91895 0.78555 0.78412 0.15274 0.12505 0.14678 0.51442 0.24152 0.51414 0.25610 0.51899 0.25702 0.51566 0.25380 0.51271 0.21695 0.51659 0.22637 0.52000 0.22513 0.51460 0.22815 0.51428 0.21179 0.51427 0.20403 0.51854 0.22715 0.47632 0.13678 0.6109 -3.6810 -1.9392 4.2052 -112.5175 -91.2461 -99.9020 -24.7892 -0.3531 -9.6413 -11.2956 9.9757 1.3199 -24.7892 -0.3531 -9.6413 -70.4692 -11.9719 -5.7234 -26.3398 -0.0143 -66.6093 9.4279 -3.4604 -7.2130 -26.4595 -6351.0886 -913.8335 -452.8678 -625.5457 99.1152 -55.8993 -22.8252 1.0143 -4.1727 -1068.3371 -1166.1994 -247.2237 -76.2056 -64.7595 -29.8468 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 0 220.13999999999993 AuxInfo=1/0/N:14,15,11,12,16,9,6,7,10,13,8,17,5,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29OOO1NN2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s4;s4s5;s8;s8;;s11s13;s12s13;s5s9;s2s3s13;s6;s6;s7;s7;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.384096 0.000000 6.518361 2.323192 0.000000 3.058964 9.250960 9.297083 0.000000 5.101683 10.828554 10.900823 2.271829 0.000000 2.415643 8.774502 8.687862 1.468558 3.684038 0.000000 1.474293 7.466444 7.205971 2.515899 4.620669 1.532376 0.000000 1.400653 5.041904 5.127499 4.352316 6.244312 3.736140 2.467325 0.000000 3.163600 8.858159 9.197680 1.404028 2.304813 2.570633 3.244945 4.324208 0.000000 4.375438 10.442437 10.359889 1.398080 1.346196 2.556770 3.615831 5.596600 2.249809 0.000000 2.492837 4.859384 4.311389 5.122594 6.942696 4.402396 2.899030 1.419515 5.317380 6.204551 0.000000 2.380878 4.183455 4.890053 5.231922 6.993718 4.784157 3.737986 1.419026 4.868095 6.529140 2.465043 0.000000 4.222186 2.403268 2.442646 7.100373 8.792310 6.531824 5.144953 2.824614 6.917053 8.266544 2.456182 2.449862 0.000000 3.750850 3.708034 2.904562 6.471506 8.200469 5.801050 4.305516 2.437704 6.536800 7.543910 1.407504 2.826376 1.417441 0.000000 3.678350 2.780833 3.714820 6.556231 8.241401 6.092932 4.906517 2.441050 6.177231 7.809655 2.837441 1.402622 1.422386 2.452509 0.000000 4.488450 9.899021 10.221258 2.232168 1.406358 3.666317 4.426211 5.561974 1.396755 2.186101 6.453858 6.075481 8.021249 7.630780 7.313413 0.000000 5.703298 1.407392 1.256539 8.559548 10.186071 8.000719 6.588824 4.305185 8.342524 9.696969 3.793095 3.819991 1.481147 2.489610 2.541854 9.398500 0.000000 2.541414 8.810976 8.931152 2.119217 4.288841 1.105476 2.156855 3.893133 2.881483 3.280751 4.764475 4.729157 6.681981 6.111116 6.082213 4.084764 8.153802 0.000000 3.360132 9.597897 9.311508 2.088545 3.942627 1.104831 2.156290 4.575435 3.424655 2.632858 5.006526 5.734090 7.287728 6.409742 6.988281 4.286139 8.728488 1.786004 0.000000 2.119110 7.513206 7.063715 3.446236 5.575927 2.174037 1.109003 2.763872 4.297452 4.453205 2.866002 4.076002 5.168636 4.208109 5.105316 5.484605 6.550571 2.563674 2.404522 0.000000 2.128418 7.523225 7.061613 2.697095 4.419979 2.187440 1.107437 2.766958 3.391332 3.508661 2.850864 4.090842 5.171822 4.198932 5.117957 4.342403 6.553889 3.080340 2.607949 1.811009 0.000000 2.659197 8.022791 8.563025 2.179605 3.372966 2.868132 3.228918 3.708876 1.085830 3.282612 4.884126 4.007831 6.207754 6.009969 5.325055 2.277032 7.620036 2.916830 3.899103 4.245336 3.543411 0.000000 4.962976 11.087506 10.820031 2.186537 2.168629 2.865380 3.932894 6.165535 3.290605 1.088370 6.605288 7.231619 8.825005 7.967794 8.489482 3.246172 10.245813 3.643624 2.492825 4.567595 3.784700 4.276043 0.000000 2.785931 5.827842 4.962836 4.920246 6.711147 4.117532 2.595226 2.196968 5.374652 5.853061 1.093376 3.462773 3.441153 2.165873 3.930751 6.443912 4.655047 4.649882 4.507804 2.386887 2.348431 5.151102 6.091112 0.000000 2.560622 4.844301 5.860788 5.073562 6.763184 4.765801 4.032683 2.168904 4.513995 6.404299 3.445436 1.093892 3.451159 3.919944 2.182844 5.715581 4.720456 4.535752 5.799421 4.498770 4.521039 3.522073 7.198680 4.355060 0.000000 4.662643 4.049520 2.568985 7.214400 8.885051 6.508768 4.979176 3.438198 7.389041 8.188283 2.179976 3.921126 2.165904 1.094978 3.436766 8.426857 2.666324 6.905025 6.989797 4.756702 4.739990 6.952283 8.513151 2.504046 5.014812 0.000000 4.552630 2.415071 4.016331 7.340568 8.944339 6.956146 5.872862 3.437174 6.813379 8.609481 3.930458 2.172733 2.175850 3.438711 1.093106 7.907093 2.760483 6.851723 7.901000 6.107844 6.125013 5.876725 9.353840 5.023710 2.528881 4.330727 0.000000 5.235420 10.161677 10.638577 3.296478 2.177034 4.699001 5.362870 6.187377 2.239710 3.218063 7.126686 6.511348 8.458043 8.202154 7.674637 1.087455 9.773923 5.040273 5.365706 6.446167 5.244921 2.806934 4.238904 7.218048 6.066551 9.022983 8.155520 0.000000 7.344463 0.994408 2.378844 10.205740 11.757828 9.721070 8.381684 5.985024 9.822079 11.376851 5.689162 5.173364 3.254143 4.440877 3.771112 10.839472 1.963765 9.776543 10.519411 8.388974 8.397686 8.998908 12.005260 6.600322 5.835508 4.588432 3.379128 11.084511 0.000000 1.4524067 0.1564419 0.1505656 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6805 LenP2D= 22435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.85D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.339096359330 -798.317409267635 0.021687091695 -798.518944832350 -0.201535564714 -798.448923918473 0.070020913876 -798.597988541525 -0.149064623051 -798.612532309029 -0.014543767504 -798.613706173140 -0.001173864111 -798.613853829751 -0.000147656610 -798.613866974777 -0.000013145026 -798.613791965588 0.000075009189 -798.613791553560 0.000000412027 -798.613792363895 -0.000000810334 -798.613792446124 -0.000000082229 -798.613792484382 -0.000000038258 -798.613792489951 -0.000000005569 -798.613792490070 -0.000000000119 -798.613792490072 -0.000000000002 -798.613792490073 -0.000000000001 -798.613792490 18 7.962188717385e+02 -4.107652411463e+03 1.391410054118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40333975e-01 -1.44822882e+00 -7.62958701e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.022173945 0.013500129 -0.022768274 0.000059220 0.025928595 -0.018668800 -0.022847111 -0.016077304 0.022104859 -0.010814031 -0.049283457 -0.000881102 0.009929443 0.031681450 0.017796459 0.004308877 0.006095884 -0.009039148 0.012928110 -0.013865444 0.012049400 -0.009946166 -0.002078874 0.005446177 -0.002207807 0.010780190 -0.028335927 0.000624068 -0.016917502 0.032291304 -0.013247148 -0.009649904 0.012398752 0.002876614 0.009957346 -0.011780825 -0.006132405 0.005319337 -0.000123311 0.003192995 -0.011219989 0.006164973 0.014008328 0.006731669 -0.013188676 0.004891796 0.033736055 -0.017769301 0.007496879 -0.006238630 0.001279250 0.000142966 -0.005808914 -0.003949381 -0.000648456 -0.007122906 0.003560616 -0.000033443 -0.009494788 0.002428803 -0.005072395 0.001678864 0.004852432 -0.001199174 -0.000738809 -0.002313649 0.000584173 -0.002969228 0.003941607 0.004193643 -0.004008576 0.001065247 0.005074177 0.001219678 -0.002472074 -0.006187758 0.000165179 0.002619976 -0.005897262 0.002673903 0.001415585 0.001039560 0.004965857 -0.001922159 -0.009291636 0.001040188 0.003797185 0.049283457 0.012665723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.635361981832 -798.635382238296 -0.000020256464 -798.635381645047 0.000000593248 -798.635382421529 -0.000000776482 -798.635382437607 -0.000000016078 -798.635382450267 -0.000000012660 -798.635382451088 -0.000000000821 -798.635382451158 -0.000000000070 -798.635382451175 -0.000000000017 -798.635382451 9 7.949566434610e+02 -4.026930082018e+03 1.351782735878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13232 0.85935 0.94305 0.91304 1.02092 1.21373 1.19727 0.22843 0.38281 0.38550 1.13236 0.85939 0.95226 0.89284 1.05723 1.19661 1.19154 0.28244 0.44378 0.43566 1.13254 0.85916 0.97517 0.85798 1.20963 1.09176 1.07271 0.36504 0.38169 0.31112 1.15925 0.83107 0.83963 0.65666 1.03402 0.98116 1.06445 0.20757 0.07161 0.26657 1.15987 0.83030 0.89429 0.76425 1.02833 0.92417 0.93964 0.29926 -0.00489 0.26209 1.17426 0.81422 0.73150 0.66524 0.86802 0.82674 0.96236 0.06367 0.10422 0.19298 1.17441 0.81416 0.74769 0.62065 0.84898 0.87201 0.86770 0.04887 0.13174 0.13338 1.17449 0.81402 0.78139 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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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.276440 -0.444101 -0.256783 -0.111995 -0.097309 -0.403222 -0.259589 0.389684 -0.156609 -0.208557 -0.333178 -0.369638 0.249176 -0.353476 -0.299853 -0.325911 0.111873 0.250805 0.214199 0.221317 0.233121 0.278582 0.255576 0.251499 0.254219 0.271821 0.278301 0.252252 0.384237 0.00000 -3.81989347e-01 -1.24809860e+00 -7.25408753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9709 -3.1723 -1.8438 3.7955 -129.0007 -90.3401 -100.3887 -21.5631 1.4128 -7.5922 -22.4242 16.2364 6.1878 -21.5631 1.4128 -7.5922 -223.7596 6.6340 -5.2267 8.2157 -20.7784 -92.3590 -9.3418 -1.6972 0.7448 -17.9529 -8760.5147 -634.3917 -456.1871 -760.1033 -33.6964 -4.9183 52.2020 -183.7570 43.1585 -1307.5799 -1525.0031 -185.6286 -90.3347 -71.2969 -38.6031 0 -798.6353825 7.075E-9 3.94E-5 -16.6718683,12.0713668,4.6005015,-16.0316621,1.050397,-5.644583 C01 [X(C12H12N2O3)] -0.3819893 -1.2480986 -0.7254088 @ -0.000101959 0.000039727 -0.000010063 -0.000000390 0.000014391 -0.000005696 0.000036470 0.000022589 -0.000030137 0.000065171 0.000088626 0.000030049 0.000057129 0.000021649 -0.000095361 -0.000085466 -0.000063192 -0.000012847 0.000051430 -0.000037009 0.000028076 0.000126609 -0.000024538 -0.000017572 -0.000022650 -0.000084166 -0.000063688 -0.000062161 -0.000013927 0.000015106 0.000035998 0.000010993 -0.000021133 -0.000000716 -0.000007653 0.000014555 0.000027250 -0.000015686 0.000021180 -0.000069956 0.000038866 -0.000029174 -0.000019036 0.000005449 0.000010355 -0.000000441 0.000018994 0.000142416 -0.000068579 -0.000039760 0.000043070 0.000010119 0.000009685 -0.000001105 0.000002840 0.000010053 -0.000000814 -0.000012389 0.000010228 -0.000006639 0.000005311 -0.000002319 -0.000000071 0.000021280 0.000004430 -0.000018661 0.000003695 0.000000314 -0.000001202 -0.000025035 -0.000013512 0.000007553 -0.000015284 0.000012242 -0.000012001 0.000025705 -0.000018037 0.000008990 0.000019734 0.000005741 -0.000009497 -0.000010950 0.000001510 0.000016265 0.000006273 0.000004309 -0.000001952 220.13999999999993 AuxInfo=1/0/N:14,15,11,12,16,9,6,7,10,13,8,17,5,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29OOO1NN2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s4;s4s5;s8;s8;;s11s13;s12s13;s5s9;s2s3s13;s6;s6;s7;s7;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000053001 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:14,15,11,12,16,9,6,7,10,13,8,17,5,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29OOO1NN2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s4;s4s5;s8;s8;;s11s13;s12s13;s5s9;s2s3s13;s6;s6;s7;s7;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24259.inp" -scrdir="/scratch/" chk=000053001-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000053001 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000168 0.000047 0.017729 0.006820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.124173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.5553045021 194 456 194 61 61 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 29 29 29 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 0 220.13999999999993 AuxInfo=1/0/N:14,15,11,12,16,9,6,7,10,13,8,17,5,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29OOO1NN2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s4;s4s5;s8;s8;;s11s13;s12s13;s5s9;s2s3s13;s6;s6;s7;s7;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.384096 0.000000 6.518361 2.323192 0.000000 3.058964 9.250960 9.297083 0.000000 5.101682 10.828553 10.900822 2.271829 0.000000 2.415643 8.774501 8.687862 1.468559 3.684038 0.000000 1.474294 7.466444 7.205971 2.515899 4.620668 1.532375 0.000000 1.400654 5.041903 5.127499 4.352317 6.244312 3.736140 2.467326 0.000000 3.163600 8.858159 9.197680 1.404028 2.304813 2.570633 3.244945 4.324208 0.000000 4.375438 10.442437 10.359890 1.398080 1.346196 2.556770 3.615831 5.596600 2.249809 0.000000 2.492838 4.859384 4.311388 5.122594 6.942696 4.402395 2.899030 1.419515 5.317381 6.204552 0.000000 2.380879 4.183455 4.890053 5.231922 6.993718 4.784157 3.737987 1.419026 4.868096 6.529140 2.465043 0.000000 4.222186 2.403268 2.442647 7.100373 8.792309 6.531823 5.144953 2.824614 6.917053 8.266544 2.456182 2.449861 0.000000 3.750850 3.708035 2.904562 6.471506 8.200468 5.801049 4.305516 2.437704 6.536800 7.543910 1.407503 2.826376 1.417442 0.000000 3.678350 2.780833 3.714820 6.556231 8.241400 6.092931 4.906517 2.441049 6.177231 7.809655 2.837441 1.402622 1.422386 2.452509 0.000000 4.488450 9.899022 10.221258 2.232168 1.406357 3.666318 4.426211 5.561974 1.396756 2.186101 6.453859 6.075482 8.021250 7.630781 7.313413 0.000000 5.703299 1.407392 1.256539 8.559548 10.186071 8.000719 6.588824 4.305185 8.342524 9.696970 3.793095 3.819990 1.481147 2.489611 2.541854 9.398500 0.000000 2.541413 8.810976 8.931151 2.119217 4.288841 1.105477 2.156855 3.893133 2.881483 3.280751 4.764475 4.729157 6.681980 6.111115 6.082213 4.084765 8.153802 0.000000 3.360132 9.597897 9.311508 2.088546 3.942626 1.104832 2.156290 4.575435 3.424656 2.632859 5.006527 5.734090 7.287728 6.409741 6.988281 4.286140 8.728488 1.786004 0.000000 2.119110 7.513206 7.063714 3.446237 5.575927 2.174037 1.109003 2.763872 4.297452 4.453205 2.866002 4.076002 5.168635 4.208108 5.105315 5.484605 6.550571 2.563675 2.404522 0.000000 2.128418 7.523225 7.061613 2.697095 4.419979 2.187440 1.107436 2.766959 3.391332 3.508661 2.850864 4.090842 5.171822 4.198932 5.117957 4.342403 6.553889 3.080340 2.607949 1.811008 0.000000 2.659197 8.022791 8.563025 2.179605 3.372966 2.868133 3.228918 3.708876 1.085830 3.282613 4.884126 4.007832 6.207755 6.009969 5.325055 2.277032 7.620036 2.916831 3.899103 4.245336 3.543412 0.000000 4.962975 11.087505 10.820030 2.186536 2.168629 2.865380 3.932893 6.165536 3.290605 1.088370 6.605288 7.231619 8.825004 7.967794 8.489482 3.246172 10.245812 3.643624 2.492825 4.567595 3.784700 4.276043 0.000000 2.785931 5.827842 4.962836 4.920246 6.711147 4.117532 2.595227 2.196968 5.374652 5.853061 1.093376 3.462773 3.441153 2.165872 3.930751 6.443912 4.655047 4.649882 4.507804 2.386886 2.348430 5.151102 6.091112 0.000000 2.560622 4.844300 5.860788 5.073562 6.763184 4.765801 4.032684 2.168903 4.513995 6.404299 3.445436 1.093892 3.451158 3.919944 2.182844 5.715581 4.720456 4.535753 5.799422 4.498769 4.521039 3.522073 7.198680 4.355060 0.000000 4.662644 4.049521 2.568985 7.214400 8.885051 6.508768 4.979176 3.438198 7.389041 8.188283 2.179976 3.921125 2.165904 1.094978 3.436766 8.426857 2.666324 6.905025 6.989796 4.756701 4.739990 6.952283 8.513150 2.504046 5.014812 0.000000 4.552630 2.415071 4.016331 7.340568 8.944338 6.956146 5.872863 3.437173 6.813379 8.609481 3.930458 2.172732 2.175850 3.438711 1.093107 7.907093 2.760482 6.851722 7.901000 6.107843 6.125013 5.876725 9.353840 5.023710 2.528881 4.330727 0.000000 5.235421 10.161677 10.638578 3.296478 2.177034 4.699002 5.362871 6.187377 2.239710 3.218064 7.126686 6.511349 8.458043 8.202154 7.674637 1.087456 9.773923 5.040273 5.365707 6.446167 5.244922 2.806935 4.238904 7.218048 6.066552 9.022984 8.155520 0.000000 7.344463 0.994408 2.378844 10.205740 11.757827 9.721070 8.381685 5.985024 9.822079 11.376851 5.689161 5.173364 3.254143 4.440877 3.771113 10.839472 1.963764 9.776543 10.519411 8.388974 8.397686 8.998908 12.005260 6.600322 5.835508 4.588432 3.379128 11.084511 0.000000 C12H12N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:14,15,11,12,16,9,6,7,10,13,8,17,5,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29OOO1NN2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s4;s4s5;s8;s8;;s11s13;s12s13;s5s9;s2s3s13;s6;s6;s7;s7;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4524065 0.1564419 0.1505656 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= 8001 NPrTT= 41434 LenC2= 6805 LenP2D= 22435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.85D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.372715139345 -798.452221992510 -0.079506853164 -798.511489658834 -0.059267666325 -798.065217263565 0.446272395269 -798.596297378639 -0.531080115074 -798.630187942588 -0.033890563949 -798.635123649618 -0.004935707030 -798.635371238802 -0.000247589184 -798.635393310609 -0.000022071807 -798.635397370014 -0.000004059405 -798.635416025920 -0.000018655906 -798.635416050945 -0.000000025025 -798.635416169097 -0.000000118152 -798.635416216270 -0.000000047173 -798.635416225325 -0.000000009054 -798.635416226018 -0.000000000693 -798.635416226053 -0.000000000035 -798.635416226070 -0.000000000017 -798.635416226 18 7.949564656815e+02 -4.026929587089e+03 1.351782400679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614148. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 4.60D+02 1.60D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 1.58D+02 2.42D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 8.07D-01 1.41D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 7.95D-04 3.05D-03. 68 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.11D-07 5.02D-05. 11 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 6.79D-12 2.71D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.77D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.274 12.359 140.374 -2.961 12.590 95.609 382.446 17.894 286.129 -13.681 48.247 180.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1506.300S 2017-05-18T02:47:16.000+02:00 -18.82182 -18.81125 -18.76514 -14.06506 -13.98486 -10.03903 -9.99328 -9.98826 -9.97400 -9.95076 -9.93468 -9.93185 -9.93060 -9.92986 -9.92971 -9.92564 -9.91340 -1.01544 -0.99874 -0.93876 -0.93450 -0.82148 -0.80111 -0.73530 -0.70461 -0.70040 -0.67642 -0.62628 -0.60222 -0.57167 -0.54775 -0.53994 -0.52429 -0.50915 -0.49729 -0.48247 -0.44965 -0.43892 -0.42400 -0.41522 -0.40911 -0.40297 -0.40068 -0.39681 -0.38951 -0.38155 -0.37060 -0.36187 -0.35813 -0.35422 -0.34201 -0.33270 -0.30700 -0.30130 -0.27594 -0.25083 -0.24197 -0.23571 -0.22189 -0.21127 -0.20672 -0.09114 -0.05922 -0.02127 -0.00091 0.01329 0.02917 0.03824 0.05816 0.07184 0.07859 0.09291 0.09587 0.10218 0.11475 0.12561 0.13615 0.13821 0.14120 0.14344 0.15210 0.15556 0.15607 0.17015 0.17805 0.19068 0.20073 0.20412 0.21055 0.23220 0.24445 0.24998 0.25423 0.26455 0.27373 0.27532 0.29056 0.29582 0.30003 0.31271 0.31338 0.31988 0.32841 0.33459 0.34638 0.34796 0.35279 0.35887 0.36913 0.37765 0.38227 0.38959 0.39258 0.39416 0.41117 0.41221 0.41577 0.42331 0.43037 0.44728 0.45512 0.46122 0.47442 0.48534 0.49227 0.51103 0.54000 0.57804 0.59142 0.60334 0.60410 0.61812 0.62194 0.63665 0.63814 0.64722 0.65880 0.66708 0.69174 0.72854 0.76956 0.78519 0.79884 0.81000 0.81882 0.82724 0.83295 0.84435 0.86076 0.86725 0.88631 0.90878 0.93355 0.94359 0.96342 0.98059 1.02346 1.03179 1.04631 1.06207 1.08204 1.08922 1.09886 1.11545 1.15031 1.18104 1.20294 1.22295 1.27049 1.29323 1.33807 1.42601 1.46306 1.48568 1.57517 1.71868 1.77615 22.24045 22.39667 22.44850 22.46029 22.47408 22.54412 22.55373 22.58289 22.63180 22.63970 22.70194 22.75739 31.43424 31.51079 41.45814 41.53698 41.54298 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.276410 -0.444095 -0.256770 -0.111938 -0.097214 -0.403103 -0.259480 0.389531 -0.156738 -0.208574 -0.333090 -0.369692 0.249277 -0.353456 -0.299939 -0.325941 0.111822 0.250786 0.214157 0.221276 0.233084 0.278640 0.255495 0.251490 0.254248 0.271820 0.278322 0.252252 0.384241 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 O O N N C C C C C C C C C C C C -0.276410 -0.059854 -0.256770 -0.111938 -0.097214 0.061839 0.194880 0.389531 0.121902 0.046921 -0.081599 -0.115444 0.249277 -0.081636 -0.021617 -0.073689 0.111822 0.00000 4.00968620e-01 -8.47587309e-01 1.16223310e+00 2.27273961e+02 1.23590658e+01 1.40374232e+02 -2.96085082e+00 1.25904897e+01 9.56087613e+01 -2.3712 0.0009 0.0010 0.0010 0.2152 10.3117 20.7206 31.4024 41.8415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6934 31.1978 41.7856 71.4808 82.0219 110.5276 138.9369 170.8869 204.2175 217.4916 289.9139 330.9984 353.8256 405.1923 416.2105 474.2035 497.7776 506.6648 582.7153 588.5402 617.9090 626.4954 651.7862 659.2872 684.4340 696.6008 735.7159 755.7922 772.4838 787.3036 828.0896 849.8602 854.8009 879.2072 894.4225 964.9004 978.6384 988.2324 994.8603 1005.2183 1020.3548 1022.6609 1055.4293 1084.3163 1108.0484 1119.5100 1149.9495 1183.4183 1187.1181 1223.1030 1228.1438 1230.8798 1268.7011 1303.4453 1323.2042 1333.8116 1356.8444 1370.7191 1376.8201 1386.3119 1428.2108 1433.8517 1461.2586 1468.1154 1480.7164 1499.0285 1577.4789 1620.3025 1642.3592 2969.8741 3013.0349 3042.9235 3076.2989 3152.2282 3161.4297 3172.4012 3184.7573 3223.9416 3229.5598 3263.2208 3535.5024 7.2140 5.0196 4.6542 6.0836 6.3153 5.2580 7.3512 3.2495 5.4458 4.8588 5.8851 2.5761 4.1437 4.6590 2.9851 3.6454 2.7678 5.3861 4.3322 1.2183 3.4581 7.0251 3.5114 2.9184 3.5320 4.3262 1.3147 4.5408 1.3335 4.7288 1.2867 1.4097 1.6628 6.3281 3.5325 2.2872 1.3843 1.3544 4.0490 3.4299 2.8145 2.6070 1.7004 2.2886 1.8178 1.3022 1.6303 1.3446 1.3066 1.8144 3.0965 1.2576 1.8681 1.2896 2.8912 2.5825 2.4535 1.6876 1.8450 2.8651 4.1210 1.8858 1.2707 1.4776 2.5979 2.4907 7.5730 6.3391 8.5669 1.0565 1.0638 1.1040 1.1030 1.0883 1.0890 1.0960 1.0971 1.0967 1.0935 1.1077 1.0642 0.0018 0.0029 0.0048 0.0183 0.0250 0.0378 0.0836 0.0559 0.1338 0.1354 0.2914 0.1663 0.3056 0.4507 0.3047 0.4830 0.4041 0.8146 0.8667 0.2486 0.7779 1.6246 0.8789 0.7474 0.9748 1.2369 0.4193 1.5282 0.4688 1.7270 0.5199 0.5999 0.7159 2.8821 1.6650 1.2547 0.7811 0.7793 2.3611 2.0420 1.7264 1.6064 1.1160 1.5854 1.3150 0.9616 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