Gaussian 09 GINC-KIMIK2070 CBGUSER 000085812 EM64L-G09RevD.01 14-Jun-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 188.1411999999999 0 1 AuxInfo=1/0/N:15,13,14,10,11,4,5,7,8,12,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:29ONN1CCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s9;s9;s3s6;s10;s11;s13s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-803.inp" -scrdir="/scratch/" chk=000085812.chk nprocshared=4 mem=3GB #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 000085812 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 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 1 1 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 1.0078250 1.0078250 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 7 8 4 5 6 12 7 16 17 8 18 19 9 12 20 21 22 23 24 10 11 13 25 14 26 15 27 15 28 29 1.4279 1.4281 1.4695 1.4695 1.4614 1.1607 1.5261 1.0988 1.0916 1.526 1.0949 1.0982 1.517 1.4742 1.1009 1.0969 1.0948 1.0947 1.0969 1.3824 1.3823 1.3949 1.0859 1.3949 1.086 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 4 4 5 2 2 2 7 7 16 2 2 2 8 8 18 2 2 2 9 9 12 1 1 1 4 4 21 1 1 1 5 5 23 6 6 10 9 9 13 9 9 14 10 10 15 11 11 15 13 13 14 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 8 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 9 12 20 12 20 20 4 21 22 21 22 22 5 23 24 23 24 24 10 11 11 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 110.8215 110.0335 110.798 110.8018 109.8222 109.7971 114.859 108.7344 106.2328 107.1823 109.8521 112.1999 110.4313 106.9666 109.1715 108.1123 112.1892 110.3377 107.9227 111.9587 107.0786 107.0837 110.3721 109.5829 107.5363 111.6849 109.9183 107.6202 110.3889 107.6394 109.4945 109.9318 111.6672 107.5963 119.0843 119.0931 121.8225 119.0828 122.6865 118.2016 119.0911 121.503 119.4058 120.0081 120.0121 119.9783 120.0028 120.0034 119.9938 119.9927 120.0015 120.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 3 3 12 12 6 6 18 18 -1 -2 180.0132 estimate D2E/DX2|estimate D2E/DX2 180.179 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 12 12 20 20 6 6 11 11 6 6 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 21 22 5 23 24 7 16 17 7 16 17 8 18 19 8 18 19 9 12 20 9 12 20 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 10 11 10 11 10 11 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 59.773 -63.6256 179.6715 -59.7275 -179.7152 63.6 56.6479 -62.8643 176.2846 179.526 60.0137 -60.8374 -56.6117 -175.456 63.858 -179.4875 61.6681 -59.0179 54.4177 -179.9996 -63.3098 176.8494 -57.5678 59.122 -58.0299 64.1396 -176.4819 62.1299 -175.7006 -56.3221 177.1943 -60.6362 58.7423 57.9405 176.5382 -64.1157 179.9558 -61.4465 57.8996 -63.2886 55.3091 174.6552 34.6718 -145.3164 -90.0199 89.9919 152.9003 -27.0879 -179.9929 2.003 -0.005 -178.0091 179.9951 -0.115 0.0072 179.8971 -0.0045 -179.5552 178.0895 -1.4612 0.0001 179.9393 -179.8922 0.047 0.0116 -179.8818 179.5625 -0.331 -0.0094 179.8841 -179.9486 -0.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 166 174 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= 7021 NPrTT= 35868 LenC2= 6552 LenP2D= 22357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.37D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00750 0.00885 0.01028 0.01417 0.01669 0.02112 0.02156 0.02158 0.02160 0.02178 0.02209 0.02243 0.02274 0.02321 0.03351 0.04484 0.05063 0.05206 0.05591 0.05818 0.06055 0.06196 0.06322 0.06406 0.07540 0.08687 0.08801 0.08911 0.09000 0.09333 0.10890 0.11107 0.11595 0.11689 0.13375 0.15141 0.15657 0.15988 0.15991 0.16001 0.16015 0.16447 0.18647 0.19650 0.21519 0.21995 0.22045 0.23607 0.24205 0.25474 0.28502 0.29825 0.31525 0.33557 0.33765 0.33853 0.33998 0.34033 0.34249 0.34267 0.34298 0.34435 0.35011 0.35099 0.35267 0.35274 0.35282 0.35296 0.35620 0.36113 0.36329 0.40198 0.41400 0.42495 0.43207 0.46444 0.46810 0.48458 0.49710 1.23849 RFO step: Lambda=-8.87063906D-08. 1 2 3 0.00240506 0.00000254 0.00000000 0.00000149 0.00000010 0.00000010 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 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.78089 2.78146 2.81609 2.81829 2.82305 2.25399 2.90404 2.11456 2.08660 2.90429 2.08803 2.11348 2.90599 2.80878 2.12151 2.10008 2.08306 2.08278 2.09969 2.67674 2.67107 2.66637 2.06993 2.67264 2.07321 2.67591 2.07040 2.67059 2.07012 2.07048 1.90844 1.91959 1.94386 1.97630 1.91238 1.93899 1.90703 1.90642 1.91068 1.88805 1.91038 1.90742 1.94349 1.90706 1.90637 1.88873 1.95423 1.92102 1.94217 1.90606 1.88580 1.85122 1.94457 1.91614 1.84311 1.91002 1.93537 1.91368 1.94399 1.84363 1.91617 1.93483 1.91041 1.91387 2.09174 2.10121 2.09006 2.09514 2.07765 2.11035 2.09800 2.09211 2.09307 2.09770 2.09184 2.09363 2.09451 2.09228 2.09639 2.09095 2.09633 2.09590 3.17308 3.15211 1.01298 -1.10580 3.11568 -1.01534 -3.11738 1.10357 1.01094 -1.09716 3.10424 -3.06654 1.10854 -0.97324 -1.01240 -3.10031 1.09721 3.08351 0.99559 -1.09007 1.08583 -3.07377 -1.02671 -3.02319 -0.89960 1.14746 -1.01938 1.10296 -3.06694 1.10836 -3.05249 -0.93921 -3.11045 -0.98811 1.12517 1.02294 3.07044 -1.09931 3.11108 -1.12461 0.98883 -1.10905 0.93845 3.05189 0.87983 -2.28209 -1.25233 1.86893 3.02465 -0.13727 3.12463 -0.02765 0.00324 3.13414 -3.12273 0.01725 -0.00145 3.13854 -0.00381 -3.14031 -3.13451 0.01217 0.00023 -3.14149 -3.13976 0.00171 0.00258 -3.13775 3.13908 -0.00125 -0.00078 3.13955 3.14094 -0.00192 -0.00003 -0.00002 0.00004 0.00011 0.00010 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00005 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00004 0.00011 0.00015 0.00005 0.00001 0.00005 0.00003 -0.00001 0.00000 0.00006 -0.00012 0.00013 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00006 -0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00009 0.00005 0.00007 -0.00016 0.00000 0.00007 -0.00005 0.00000 -0.00001 -0.00002 0.00002 -0.00005 -0.00006 -0.00002 0.00007 0.00003 -0.00004 -0.00019 0.00003 0.00003 0.00017 0.00001 0.00004 0.00001 -0.00004 -0.00012 0.00000 0.00013 0.00008 -0.00002 -0.00002 -0.00006 -0.00004 0.00008 0.00001 0.00009 -0.00009 0.00004 -0.00007 0.00003 0.00005 -0.00008 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00009 0.00002 -0.00015 -0.00002 -0.00016 0.00022 0.00027 0.00021 0.00001 -0.00004 -0.00004 -0.00011 -0.00017 -0.00016 0.00007 0.00011 0.00013 0.00006 0.00009 0.00012 -0.00127 -0.00140 -0.00148 -0.00127 -0.00140 -0.00148 0.00004 -0.00001 0.00006 0.00013 0.00008 0.00016 0.00011 0.00006 0.00013 -0.00022 -0.00025 -0.00022 -0.00028 -0.00030 -0.00027 -0.00021 -0.00023 -0.00020 0.00238 0.00298 0.00263 0.00323 0.00251 0.00311 0.00039 0.00028 -0.00020 -0.00031 -0.00036 -0.00030 0.00023 0.00030 0.00002 0.00002 0.00013 0.00013 -0.00008 -0.00016 -0.00014 -0.00022 0.00014 -0.00001 0.00013 -0.00001 -0.00011 0.00004 -0.00003 0.00012 -0.00013 -0.00012 0.00011 0.00021 0.00019 -0.00005 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 -0.00009 -0.00017 0.00007 -0.00010 -0.00001 -0.00003 0.00000 -0.00003 -0.00004 0.00005 0.00001 0.00001 -0.00007 0.00000 -0.00005 -0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00014 -0.00020 -0.00023 -0.00007 -0.00002 -0.00001 0.00012 -0.00002 0.00000 0.00003 -0.00013 -0.00009 -0.00006 0.00017 0.00008 0.00009 0.00004 -0.00017 0.00000 -0.00002 0.00007 0.00003 0.00004 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0.00029 0.00027 -0.00004 -0.00006 -0.00032 -0.00018 0.00001 0.00015 0.00005 -0.00002 0.00008 0.00001 0.00000 -0.00010 -0.00013 -0.00024 -0.00003 0.00010 0.00003 0.00016 0.00001 -0.00012 0.00011 -0.00002 2.78077 2.78138 2.81616 2.81861 2.82339 2.25400 2.90406 2.11457 2.08660 2.90424 2.08801 2.11345 2.90571 2.80898 2.12134 2.10007 2.08302 2.08277 2.09966 2.67673 2.67118 2.66632 2.06995 2.67255 2.07322 2.67585 2.07040 2.67062 2.07011 2.07046 1.90858 1.91949 1.94374 1.97591 1.91230 1.93905 1.90697 1.90655 1.91064 1.88804 1.91043 1.90724 1.94334 1.90699 1.90661 1.88885 1.95427 1.92087 1.94203 1.90608 1.88596 1.85131 1.94464 1.91619 1.84300 1.90994 1.93533 1.91380 1.94411 1.84352 1.91615 1.93478 1.91040 1.91393 2.09185 2.10119 2.08997 2.09517 2.07757 2.11040 2.09805 2.09200 2.09314 2.09774 2.09176 2.09368 2.09451 2.09226 2.09642 2.09093 2.09633 2.09592 3.17288 3.15215 1.01285 -1.10590 3.11547 -1.01499 -3.11698 1.10397 1.01108 -1.09717 3.10426 -3.06709 1.10786 -0.97390 -1.01236 -3.10010 1.09748 3.08408 0.99633 -1.08927 1.08475 -3.07489 -1.02791 -3.02479 -0.90125 1.14573 -1.01952 1.10287 -3.06697 1.10832 -3.05248 -0.93913 -3.11045 -0.98807 1.12528 1.02263 3.07004 -1.09967 3.11054 -1.12523 0.98824 -1.10935 0.93806 3.05153 0.88291 -2.27868 -1.24910 1.87250 3.02769 -0.13390 3.12492 -0.02738 0.00320 3.13408 -3.12306 0.01707 -0.00144 3.13869 -0.00376 -3.14033 -3.13444 0.01218 0.00023 -3.14159 -3.13989 0.00147 0.00254 -3.13766 3.13911 -0.00109 -0.00078 3.13943 3.14104 -0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000017 0.008891 0.002405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.561373e-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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 7 8 4 5 6 12 7 16 17 8 18 19 9 12 20 21 22 23 24 10 11 13 25 14 26 15 27 15 28 29 1.4716 1.4719 1.4902 1.4914 1.4939 1.1928 1.5368 1.119 1.1042 1.5369 1.1049 1.1184 1.5378 1.4863 1.1227 1.1113 1.1023 1.1022 1.1111 1.4165 1.4135 1.411 1.0954 1.4143 1.0971 1.416 1.0956 1.4132 1.0955 1.0957 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 4 4 5 2 2 2 7 7 16 2 2 2 8 8 18 2 2 2 9 9 12 1 1 1 4 4 21 1 1 1 5 5 23 6 6 10 9 9 13 9 9 14 10 10 15 11 11 15 13 13 14 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 8 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 9 12 20 12 20 20 4 21 22 21 22 22 5 23 24 23 24 24 10 11 11 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 109.3457 109.9843 111.3752 113.2338 109.5711 111.0961 109.2645 109.2301 109.4736 108.1774 109.4566 109.2872 111.3535 109.2665 109.2272 108.2161 111.9691 110.0666 111.2782 109.209 108.0486 106.0673 111.4159 109.7869 105.6022 109.4359 110.8886 109.6458 111.3823 105.632 109.7882 110.8576 109.4587 109.6569 119.848 120.3902 119.7516 120.0424 119.0406 120.914 120.2067 119.8691 119.9241 120.1896 119.8534 119.9563 120.0067 119.8788 120.1146 119.8026 120.1111 120.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 3 12 6 18 -1 181.8039 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 12 12 20 20 6 6 11 11 6 6 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 21 22 5 23 24 7 16 17 7 16 17 8 18 19 8 18 19 9 12 20 9 12 20 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 10 11 10 11 10 11 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 58.0394 -63.3575 178.5152 -58.1744 -178.6125 63.2298 57.9227 -62.8626 177.8601 -175.6999 63.5148 -55.7625 -58.0061 -177.6349 62.8656 176.6718 57.043 -62.4565 62.2133 -176.1143 -58.826 -173.216 -51.5435 65.7448 -58.406 63.195 -175.7229 63.5042 -174.8949 -53.8127 -178.2154 -56.6145 64.4677 58.6101 175.9231 -62.9859 178.2517 -64.4354 56.6557 -63.5438 53.7691 174.8602 50.4106 -130.7542 -71.7531 107.0821 173.2997 -7.8652 179.0281 -1.5842 0.1855 179.5732 -178.9194 0.9886 -0.0831 179.8248 -0.2182 -179.9267 -179.5942 0.6972 0.0131 -179.9942 -179.8948 0.0979 0.1476 -179.7801 179.8558 -0.0718 -0.0448 179.8828 179.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,10,11,4,5,7,8,12,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:29ONN1CCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s9;s9;s3s6;s10;s11;s13s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846270 0.000000 5.915568 3.429325 0.000000 2.425933 1.469483 4.815436 0.000000 2.426175 1.469522 3.571590 2.407985 0.000000 4.196805 1.461378 2.634928 2.412474 2.412561 0.000000 1.427927 2.451386 5.845484 1.526100 2.826639 3.758933 0.000000 1.428061 2.451752 4.897703 2.826805 1.525962 3.759160 2.351172 0.000000 5.106827 2.472164 3.498227 2.854514 3.774643 1.517042 4.275020 4.922820 0.000000 5.242723 2.848585 4.186123 3.065437 4.289005 2.500286 4.185844 5.129608 1.382433 0.000000 6.167117 3.673105 4.183900 3.849926 4.840182 2.500302 5.344395 6.079969 1.382319 2.416028 0.000000 5.061917 2.409678 1.160693 3.718004 2.826543 1.474238 4.860544 4.234509 2.479397 3.292336 3.292125 0.000000 6.419243 4.207919 5.322524 4.180139 5.663990 3.782064 5.222012 6.445030 2.394050 1.394892 2.789691 4.520001 0.000000 7.194045 4.804601 5.320798 4.785294 6.092042 3.782133 6.189590 7.224393 2.394068 2.789817 1.394908 4.519884 2.415941 0.000000 7.303600 5.019221 5.807183 4.921991 6.437457 4.281528 6.137252 7.381021 2.764486 2.416145 2.416055 5.022551 1.394918 1.394873 0.000000 2.686680 2.111992 5.141936 1.098807 2.678092 2.663747 2.147913 3.230374 3.193592 3.749867 3.865995 4.025984 4.780248 4.871946 5.262086 0.000000 3.333745 2.167839 5.227636 1.091564 3.395522 2.741846 2.109936 3.814088 2.560894 2.463771 3.472095 4.109214 3.335232 4.136357 4.079782 1.762821 0.000000 3.343959 2.138761 2.921030 3.379361 1.094938 2.711117 3.805423 2.121933 4.139151 4.659364 5.204180 2.509929 6.053183 6.481909 6.840684 3.703209 4.269233 0.000000 2.702521 2.119497 3.950404 2.695396 1.098201 2.665280 3.248647 2.152967 4.064057 4.835979 4.883306 3.186396 6.162606 6.199864 6.745748 2.496694 3.723369 1.775550 0.000000 4.332461 2.082757 3.138743 2.661417 2.626652 1.100928 4.053243 4.030883 2.120012 3.338059 2.572097 2.083029 4.482969 3.945974 4.723579 2.438181 3.104748 3.037889 2.401095 0.000000 2.071708 2.761191 5.955890 2.183827 3.260338 4.114293 1.096855 2.632241 4.493806 4.087681 5.694947 5.057873 5.064476 6.432132 6.162944 3.074890 2.468136 4.049228 3.949708 4.651514 0.000000 2.044423 3.399788 6.827728 2.160093 3.806590 4.562732 1.094811 3.284879 4.887410 4.766753 5.798990 5.791055 5.610576 6.510403 6.427446 2.454774 2.428363 4.833982 4.036546 4.722589 1.768816 0.000000 2.045788 3.400107 5.379536 3.807139 2.160080 4.562869 3.285639 1.094726 5.850127 6.162241 6.943370 4.863112 7.498949 8.153021 8.395552 4.016866 4.839258 2.459294 2.454926 4.689440 3.614577 4.080692 0.000000 2.070779 2.761222 4.993432 3.259923 2.183539 4.114475 2.630797 1.096927 5.134372 5.080215 6.413406 4.437230 6.357538 7.466027 7.442186 3.934302 4.066813 2.462928 3.077720 4.631354 2.433562 3.612824 1.768536 0.000000 4.759951 2.590754 4.196038 2.935958 3.953095 2.737735 3.735767 4.561167 2.170682 1.085942 3.411529 3.380977 2.134639 3.875042 3.387555 3.853867 2.487424 4.275965 4.703581 3.725239 3.400081 4.431765 5.614091 4.318307 0.000000 6.413839 4.017700 4.191355 4.251449 4.937389 2.716981 5.777407 6.287424 2.158462 3.404091 1.085965 3.372725 3.875612 2.147701 3.396111 4.018717 4.084547 5.261949 4.760477 2.372834 6.276086 6.226866 7.032289 6.764613 4.318764 0.000000 6.833565 4.854912 6.059634 4.769496 6.298707 4.652934 5.569589 6.896021 3.380674 2.154253 3.875752 5.325045 1.086079 3.400022 2.153917 5.493421 3.873455 6.676206 6.907213 5.437199 5.220762 5.908539 7.974735 6.661118 2.451495 4.961665 0.000000 8.088126 5.755304 6.059371 5.689423 6.972198 4.652922 7.114785 8.153530 3.380643 3.875935 2.154208 5.326374 3.400181 1.086119 2.154075 5.631799 5.061734 7.357318 6.964958 4.637407 7.428903 7.365998 9.043232 8.462097 4.961093 2.471230 4.296915 0.000000 8.261117 6.072357 6.807124 5.893409 7.503921 5.367588 7.033939 8.399382 3.850546 3.400323 3.400285 6.074372 2.154150 2.154154 1.086061 6.225181 4.979696 7.913867 7.815391 5.787568 7.011495 7.235644 9.429698 8.424650 4.279523 4.291441 2.480663 2.480955 0.000000 1.0319872 0.4058743 0.3256247 -9.94379 -9.94278 -9.92770 -9.92767 -9.92691 -9.91553 -9.91478 -9.91363 -9.91315 -9.91063 -0.96287 -0.88586 -0.85073 -0.80356 -0.73254 -0.71752 -0.69492 -0.67326 -0.61644 -0.60579 -0.56652 -0.55196 -0.52246 -0.49619 -0.48642 -0.46602 -0.44127 -0.43440 -0.42464 -0.41539 -0.41076 -0.39560 -0.38927 -0.37987 -0.37882 -0.36025 -0.34185 -0.33397 -0.32547 -0.32400 -0.31761 -0.30673 -0.30381 -0.29440 -0.25864 -0.24276 -0.23903 -0.20999 -0.19218 -0.05342 -0.04983 -0.01091 -0.00144 0.06577 0.06866 0.08550 0.08650 0.09196 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85947 0.94227 0.87989 1.13168 1.03198 1.28665 0.31970 0.20010 0.43497 1.15937 0.83081 0.82869 0.78985 0.89957 0.90557 1.22187 0.06750 0.04592 0.37570 1.16037 0.82964 0.94874 0.73281 0.82221 1.05420 0.86334 0.20778 0.15613 0.19899 1.17423 0.81415 0.73244 0.61678 0.94176 0.81838 0.91398 0.12215 0.06328 0.17521 1.17424 0.81413 0.73337 0.61352 0.81736 0.91736 0.93616 0.03197 0.14633 0.18449 1.17426 0.81393 0.73276 0.62954 0.88155 0.83333 0.93872 -0.00922 0.02146 0.13045 1.17433 0.81413 0.74469 0.60232 0.76492 0.90409 0.95225 0.05821 0.14585 0.18870 1.17433 0.81414 0.74447 0.60107 0.94137 0.75290 0.92750 0.15880 0.06018 0.16812 1.17431 0.81387 0.75505 0.37108 0.88493 0.83001 0.91093 -0.12112 0.10543 -0.17161 1.17432 0.81396 0.75141 0.53490 0.92788 0.81757 0.90194 0.13411 0.16894 0.17756 1.17432 0.81402 0.75179 0.53951 0.91164 0.82886 0.90628 0.08869 0.21302 0.21633 1.17460 0.81359 0.78277 0.32861 0.79274 0.93568 0.81038 0.22989 0.14993 0.20875 1.17438 0.81409 0.75525 0.51863 0.90256 0.82013 0.90320 -0.01162 0.21109 0.14901 1.17438 0.81410 0.75598 0.51266 0.91515 0.81215 0.89808 0.11302 0.14096 0.09526 1.17438 0.81412 0.75644 0.52455 0.92165 0.81812 0.88441 0.13867 0.18588 0.02592 0.51742 0.27496 0.51751 0.22858 0.51581 0.23834 0.51784 0.28355 0.51434 0.25279 0.51829 0.28309 0.51943 0.25859 0.51931 0.25737 0.51809 0.28076 0.51652 0.18971 0.52004 0.23029 0.52041 0.24251 0.52008 0.24425 0.51990 0.24228 1.3874 3.0590 -1.2175 3.5728 -87.0255 -101.1158 -84.8304 8.6952 -3.8778 8.0718 3.9650 -10.1252 6.1602 8.6952 -3.8778 8.0718 73.1936 57.6926 2.1756 4.9782 -22.1965 7.0927 12.1194 0.1239 -7.5736 4.2381 -3064.2361 -1347.7155 -340.9628 214.5584 -78.2302 -21.9873 34.6262 -0.5769 8.5010 -720.2204 -554.6218 -250.0260 33.1657 11.7023 1.0532 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,10,11,4,5,7,8,12,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:29ONN1CCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s9;s9;s3s6;s10;s11;s13s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907666 0.000000 6.028165 3.501958 0.000000 2.485687 1.490212 4.906671 0.000000 2.485545 1.491377 3.621123 2.442140 0.000000 4.319907 1.493892 2.678739 2.464799 2.492730 0.000000 1.471583 2.473173 5.939750 1.536752 2.868648 3.814309 0.000000 1.471884 2.472479 4.948340 2.867734 1.536882 3.831166 2.401468 0.000000 5.250948 2.513035 3.489925 2.989754 3.854307 1.537784 4.354730 4.976881 0.000000 5.559562 3.018032 3.960341 3.511320 4.401689 2.557220 4.541222 5.246846 1.416470 0.000000 6.228347 3.676567 4.398753 3.806879 4.953204 2.561617 5.264507 6.130271 1.413470 2.447728 0.000000 5.150829 2.442261 1.192760 3.772006 2.857778 1.486342 4.914716 4.264163 2.465367 3.140425 3.461197 0.000000 6.735866 4.364883 5.131176 4.605907 5.787573 3.856228 5.564628 6.558621 2.449169 1.410981 2.824296 4.417435 0.000000 7.301685 4.847590 5.478900 4.839330 6.221178 3.863012 6.173104 7.288481 2.451469 2.827956 1.414301 4.653864 2.447757 0.000000 7.525697 5.127256 5.790348 5.177044 6.573635 4.369841 6.305346 7.474738 2.832199 2.450600 2.448782 5.044264 1.416029 1.413214 0.000000 2.769125 2.161765 5.247154 1.118978 2.737204 2.769649 2.178637 3.299603 3.440629 4.279676 3.941886 4.107555 5.330606 5.067914 5.669731 0.000000 3.431585 2.127377 5.234780 1.104184 3.400038 2.673065 2.170761 3.856823 2.573589 2.937765 3.230886 4.071863 3.796392 4.031816 4.273082 1.800617 0.000000 3.430540 2.129246 2.898659 3.400585 1.104937 2.719499 3.857501 2.168767 4.110032 4.565698 5.279137 2.465662 5.975433 6.540225 6.835336 3.751533 4.234839 0.000000 2.768848 2.165576 4.008352 2.741118 1.118406 2.799425 3.301339 2.178286 4.250123 5.071609 5.108143 3.246846 6.427439 6.460313 7.026817 2.559861 3.754163 1.801201 0.000000 4.571931 2.170093 3.172338 2.737238 2.827153 1.122653 4.178491 4.236900 2.166769 3.459013 2.609789 2.095998 4.614415 4.021415 4.840723 2.567459 3.028104 3.171110 2.671969 0.000000 2.123161 2.744121 6.011797 2.175590 3.283665 4.101625 1.111316 2.678381 4.441722 4.275002 5.492943 5.062672 5.217035 6.257804 6.140482 3.097792 2.481002 4.078045 3.992160 4.711962 0.000000 2.062329 3.437448 6.936729 2.187387 3.850668 4.640533 1.102305 3.330422 5.028635 5.247960 5.734952 5.863812 6.109154 6.536306 6.705559 2.484822 2.549591 4.889766 4.086719 4.854533 1.809366 0.000000 2.062874 3.437042 5.443912 3.850792 2.186998 4.664934 3.330497 1.102158 5.935947 6.274562 7.056514 4.915605 7.613093 8.273231 8.518560 4.086481 4.889702 2.546270 2.483804 4.941524 3.666210 4.112921 0.000000 2.123284 2.741331 5.000843 3.279971 2.175843 4.115616 2.677309 1.111110 5.067963 5.036389 6.348445 4.411815 6.292767 7.388388 7.366575 3.988454 4.074934 2.478797 3.097361 4.763398 2.471849 3.665916 1.809201 0.000000 5.133822 2.780376 3.791234 3.494470 4.005807 2.739672 4.244247 4.664862 2.170838 1.095362 3.434202 3.085755 2.186029 3.923208 3.448930 4.427926 3.143763 4.065047 4.862392 3.810394 3.792448 5.080094 5.676486 4.268843 0.000000 6.367734 3.958810 4.575284 4.023681 5.035667 2.763440 5.546557 6.306881 2.178554 3.442029 1.097097 3.654025 3.921393 2.179893 3.442249 3.853037 3.633723 5.396977 4.948402 2.342666 5.969221 5.956725 7.136573 6.699513 4.338316 0.000000 7.226536 5.048760 5.771275 5.302989 6.423297 4.730858 6.043892 7.029479 3.441163 2.174916 3.919903 5.168614 1.095610 3.440623 2.180566 6.140998 4.500780 6.559371 7.176552 5.585643 5.511162 6.584107 8.087849 6.604093 2.519148 5.016999 0.000000 8.140717 5.775394 6.312400 5.656746 7.103768 4.738251 7.011819 8.204317 3.442398 3.923411 2.178051 5.523196 3.442001 1.095458 2.179605 5.728537 4.847613 7.452585 7.225393 4.698579 7.179243 7.272621 9.163979 8.377899 5.018643 2.507312 4.347835 0.000000 8.496659 6.190451 6.788260 6.166357 7.647763 5.465466 7.219125 8.497762 3.927849 3.443028 3.442175 6.102018 2.182264 2.179461 1.095652 6.657020 5.203145 7.909670 8.111533 5.914954 6.998017 7.542894 9.555906 8.344441 4.355972 4.347789 2.512777 2.512092 0.000000 1.0061812 0.3829874 0.3170831 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= 176 176 176 176 176 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 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= 7021 NPrTT= 35868 LenC2= 6534 LenP2D= 22168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.03D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -649.265563353416 -649.298195737815 -0.032632384399 -649.384719305317 -0.086523567502 -649.112333050252 0.272386255065 -649.444492706202 -0.332159655950 -649.465157279014 -0.020664572812 -649.465418366888 -0.000261087875 -649.465445607446 -0.000027240558 -649.465449645364 -0.000004037917 -649.465252812884 0.000196832480 -649.465252942702 -0.000000129818 -649.465253081037 -0.000000138335 -649.465253421936 -0.000000340898 -649.465253472858 -0.000000050922 -649.465253474051 -0.000000001193 -649.465253474186 -0.000000000135 -649.465253474190 -0.000000000003 -649.465253474 17 6.472220454245e+02 -3.441269950911e+03 1.179842186300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.45846448e-01 1.20350230e+00 -4.78991028e-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 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 1 1 -0.026699418 0.014834139 -0.014872833 0.001688566 0.001732196 0.015875713 0.000936684 -0.065652914 0.025928542 -0.008478878 0.011717562 0.003644586 -0.010192037 0.000658703 0.011576558 0.002224268 -0.002231871 -0.001409915 0.008568191 0.005937496 -0.002954524 -0.002869531 -0.012238050 -0.000075888 -0.023692773 -0.016425164 -0.001667436 0.007180457 0.008610371 0.022154233 0.010907150 -0.001500909 -0.012005069 0.001411447 0.059975194 -0.022745178 0.001834613 0.005693004 0.009124837 0.010430008 -0.000872697 -0.008562565 0.011908437 0.006464932 0.001308056 -0.001356079 0.001596011 -0.013538813 0.009471159 -0.004213575 0.003507459 0.005972238 -0.006185448 0.002758871 -0.002924059 -0.001745875 -0.012926213 0.001669921 -0.006048891 -0.014808632 0.004786580 -0.000891275 0.010312114 -0.002115595 0.004254046 -0.003980394 -0.005171005 -0.000509041 -0.003401919 0.004123042 -0.002452344 0.010100171 -0.008248380 -0.002618067 -0.000211461 -0.002935959 -0.004097191 -0.005146858 0.000865634 0.003522153 0.005432429 0.004836503 -0.000420885 -0.004255407 0.005868816 0.003108393 0.000839538 0.065652914 0.013076841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.481717450538 -649.481846776918 -0.000129326379 -649.481846358664 0.000000418254 -649.481847366181 -0.000001007517 -649.481801755755 0.000045610426 -649.481801200065 0.000000555690 -649.481801990371 -0.000000790305 -649.481802097081 -0.000000106711 -649.481802126294 -0.000000029212 -649.481802126705 -0.000000000411 -649.481802126736 -0.000000000031 -649.481802126744 -0.000000000008 -649.481802127 12 6.461606710235e+02 -3.404934087389e+03 1.162400606152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85934 0.95041 0.90168 1.09076 1.03602 1.27383 0.32468 0.23884 0.43428 1.15946 0.83077 0.83250 0.79727 0.88799 0.90575 1.19720 0.08119 0.07992 0.37133 1.16045 0.82960 0.95425 0.75427 0.81804 1.02035 0.86724 0.21880 0.16715 0.20758 1.17431 0.81418 0.73302 0.62208 0.93444 0.81698 0.89047 0.12459 0.07209 0.16399 1.17431 0.81417 0.73274 0.62593 0.80573 0.89863 0.93750 0.03351 0.13099 0.19450 1.17434 0.81396 0.73203 0.64601 0.86489 0.82240 0.92791 0.00220 0.01826 0.16147 1.17440 0.81414 0.74395 0.61932 0.74982 0.88322 0.95546 0.05916 0.13813 0.19078 1.17440 0.81414 0.74382 0.61826 0.93777 0.75587 0.89489 0.16282 0.06933 0.15322 1.17439 0.81395 0.75317 0.41035 0.86628 0.80113 0.91636 -0.09933 0.15891 -0.22804 1.17438 0.81400 0.75294 0.55553 0.91072 0.78731 0.91496 0.11933 0.17774 0.14361 1.17439 0.81406 0.75241 0.55396 0.89386 0.79772 0.92125 0.10071 0.21677 0.20669 1.17466 0.81364 0.78538 0.35870 0.77917 0.91611 0.80622 0.23481 0.14476 0.20099 1.17442 0.81414 0.75568 0.52974 0.88745 0.79005 0.92607 0.00773 0.20820 0.13126 1.17442 0.81415 0.75578 0.52405 0.89867 0.78758 0.91737 0.10797 0.18188 0.05790 1.17443 0.81416 0.75650 0.53965 0.90866 0.79043 0.89991 0.14138 0.21564 -0.00391 0.50938 0.29110 0.51213 0.24953 0.51179 0.24659 0.50966 0.29357 0.50518 0.26186 0.51168 0.29135 0.51530 0.26583 0.51524 0.26459 0.51168 0.29092 0.51195 0.22178 0.51550 0.24823 0.51533 0.25408 0.51548 0.25383 0.51529 0.25196 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 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 H H -0.242276 -0.143395 0.002278 -0.346152 -0.348012 -0.163459 -0.328389 -0.324527 0.432820 -0.350509 -0.431814 -0.214444 -0.224741 -0.219742 -0.236843 0.199522 0.238347 0.241619 0.196777 0.232960 0.196971 0.218870 0.220169 0.197399 0.266277 0.236263 0.230591 0.230688 0.232750 0.00000 6.25301484e-01 1.13227645e+00 -5.47993471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5894 2.8780 -1.3929 3.5705 -88.5622 -101.9938 -83.4467 9.8378 -3.2534 6.5605 2.7720 -10.6595 7.8875 9.8378 -3.2534 6.5605 83.3892 50.6642 -0.1040 2.1909 -18.9679 10.2761 15.2748 1.8079 -14.0346 4.1918 -3239.6959 -1306.3123 -399.5976 253.6901 -103.2942 -20.3315 75.4861 -28.8445 49.5064 -744.5492 -577.2003 -264.4811 34.1333 1.5648 9.6301 0 -649.4818021 7.12E-9 3.725E-5 2.0609461,-7.9251137,5.8641676,7.3141277,-2.4188188,4.8776027 C01 [X(C12H14N2O1)] 0.6253015 1.1322764 -0.5479935 @ 0.000030079 0.000001299 0.000030006 0.000018661 0.000061596 0.000096197 -0.000000331 0.000007783 0.000001299 -0.000012041 0.000046074 -0.000056366 -0.000150700 -0.000067095 -0.000043707 0.000111864 0.000014714 -0.000119644 -0.000024440 0.000001192 0.000005616 0.000017886 -0.000007254 0.000006583 -0.000096253 -0.000038976 0.000056205 0.000044875 0.000012509 0.000003486 0.000086674 0.000031606 -0.000025200 0.000024066 -0.000052009 0.000031838 0.000021815 -0.000000618 -0.000040529 -0.000040900 -0.000015378 -0.000026779 -0.000013682 0.000018180 0.000032021 0.000007595 -0.000010086 0.000009124 0.000002265 -0.000005130 0.000006226 0.000012058 0.000019076 0.000014945 0.000023641 -0.000001909 0.000019958 -0.000010118 0.000004784 0.000055432 0.000002431 -0.000009398 -0.000009629 -0.000012133 -0.000018530 -0.000004487 0.000000595 0.000003631 -0.000008702 0.000000207 -0.000000636 -0.000012108 -0.000014582 -0.000000891 -0.000013493 -0.000015319 0.000002731 0.000000291 -0.000007521 0.000004595 -0.000002758 -0.000002556 -0.000000566 -0.000000968 -0.000004134 -0.000001292 -0.000004859 188.1411999999999 AuxInfo=1/0/N:15,13,14,10,11,4,5,7,8,12,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:29ONN1CCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s9;s9;s3s6;s10;s11;s13s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000085812 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,13,14,10,11,4,5,7,8,12,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:29ONN1CCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s9;s9;s3s6;s10;s11;s13s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7631.inp" -scrdir="/scratch/" chk=000085812-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 000085812 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000162 0.000054 0.096440 0.031888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.017992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.8910372857 178 416 178 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,10,11,4,5,7,8,12,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:29ONN1CCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s9;s9;s3s6;s10;s11;s13s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907667 0.000000 6.028165 3.501958 0.000000 2.485687 1.490211 4.906671 0.000000 2.485545 1.491377 3.621123 2.442140 0.000000 4.319907 1.493891 2.678739 2.464799 2.492731 0.000000 1.471583 2.473174 5.939750 1.536752 2.868648 3.814310 0.000000 1.471884 2.472480 4.948340 2.867734 1.536882 3.831167 2.401468 0.000000 5.250948 2.513035 3.489924 2.989753 3.854307 1.537783 4.354730 4.976881 0.000000 5.559562 3.018032 3.960342 3.511320 4.401690 2.557220 4.541223 5.246847 1.416471 0.000000 6.228347 3.676567 4.398754 3.806879 4.953204 2.561617 5.264507 6.130271 1.413471 2.447727 0.000000 5.150829 2.442261 1.192760 3.772006 2.857778 1.486342 4.914716 4.264164 2.465366 3.140425 3.461197 0.000000 6.735867 4.364883 5.131176 4.605906 5.787573 3.856227 5.564628 6.558621 2.449170 1.410980 2.824295 4.417434 0.000000 7.301685 4.847589 5.478900 4.839330 6.221178 3.863012 6.173104 7.288480 2.451469 2.827956 1.414300 4.653863 2.447756 0.000000 7.525697 5.127255 5.790348 5.177043 6.573635 4.369840 6.305347 7.474738 2.832199 2.450599 2.448781 5.044263 1.416028 1.413214 0.000000 2.769124 2.161765 5.247154 1.118978 2.737204 2.769649 2.178636 3.299603 3.440629 4.279676 3.941887 4.107555 5.330606 5.067914 5.669731 0.000000 3.431585 2.127377 5.234780 1.104184 3.400038 2.673066 2.170761 3.856824 2.573590 2.937766 3.230886 4.071863 3.796392 4.031816 4.273082 1.800618 0.000000 3.430541 2.129246 2.898658 3.400585 1.104937 2.719499 3.857501 2.168768 4.110031 4.565699 5.279137 2.465662 5.975433 6.540225 6.835336 3.751533 4.234840 0.000000 2.768848 2.165576 4.008351 2.741118 1.118406 2.799425 3.301339 2.178286 4.250123 5.071609 5.108143 3.246846 6.427439 6.460313 7.026817 2.559861 3.754163 1.801201 0.000000 4.571931 2.170093 3.172338 2.737238 2.827153 1.122653 4.178491 4.236900 2.166768 3.459014 2.609790 2.095998 4.614415 4.021415 4.840723 2.567459 3.028105 3.171110 2.671969 0.000000 2.123161 2.744121 6.011797 2.175589 3.283665 4.101625 1.111316 2.678382 4.441721 4.275002 5.492943 5.062672 5.217035 6.257803 6.140482 3.097792 2.481001 4.078045 3.992160 4.711961 0.000000 2.062330 3.437449 6.936729 2.187387 3.850669 4.640533 1.102305 3.330422 5.028635 5.247960 5.734952 5.863812 6.109154 6.536306 6.705559 2.484822 2.549590 4.889767 4.086719 4.854533 1.809366 0.000000 2.062874 3.437043 5.443913 3.850792 2.186999 4.664935 3.330497 1.102158 5.935947 6.274562 7.056515 4.915606 7.613093 8.273231 8.518560 4.086481 4.889702 2.546270 2.483805 4.941524 3.666210 4.112921 0.000000 2.123284 2.741331 5.000843 3.279970 2.175843 4.115616 2.677309 1.111110 5.067963 5.036389 6.348444 4.411815 6.292766 7.388388 7.366575 3.988453 4.074933 2.478797 3.097361 4.763398 2.471848 3.665916 1.809201 0.000000 5.133822 2.780376 3.791235 3.494470 4.005808 2.739672 4.244248 4.664863 2.170839 1.095362 3.434202 3.085756 2.186030 3.923208 3.448930 4.427926 3.143764 4.065047 4.862393 3.810394 3.792448 5.080094 5.676486 4.268842 0.000000 6.367734 3.958810 4.575284 4.023681 5.035667 2.763440 5.546558 6.306881 2.178554 3.442029 1.097098 3.654025 3.921392 2.179893 3.442249 3.853037 3.633723 5.396977 4.948402 2.342667 5.969221 5.956725 7.136574 6.699512 4.338317 0.000000 7.226536 5.048760 5.771275 5.302989 6.423297 4.730858 6.043892 7.029479 3.441163 2.174915 3.919902 5.168614 1.095610 3.440623 2.180566 6.140997 4.500779 6.559371 7.176552 5.585643 5.511162 6.584107 8.087849 6.604093 2.519148 5.016999 0.000000 8.140717 5.775394 6.312400 5.656746 7.103768 4.738251 7.011819 8.204317 3.442398 3.923410 2.178051 5.523196 3.442001 1.095459 2.179605 5.728538 4.847613 7.452585 7.225394 4.698580 7.179243 7.272621 9.163979 8.377899 5.018644 2.507312 4.347834 0.000000 8.496660 6.190451 6.788261 6.166357 7.647764 5.465467 7.219126 8.497763 3.927850 3.443028 3.442174 6.102018 2.182264 2.179461 1.095652 6.657021 5.203146 7.909670 8.111534 5.914954 6.998017 7.542894 9.555906 8.344441 4.355973 4.347789 2.512778 2.512092 0.000000 C12H14N2O 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,10,11,4,5,7,8,12,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:29ONN1CCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1s5;s6;s9;s9;s3s6;s10;s11;s13s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0061814 0.3829874 0.3170831 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= 7021 NPrTT= 35868 LenC2= 6534 LenP2D= 22168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.03D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -649.299501184566 -649.312662367058 -0.013161182492 -649.389864168439 -0.077201801381 -649.192481204086 0.197382964353 -649.470505056319 -0.278023852233 -649.481474917100 -0.010969860781 -649.481767145608 -0.000292228508 -649.481801250047 -0.000034104439 -649.481803952930 -0.000002702883 -649.481771185677 0.000032767253 -649.481770467369 0.000000718308 -649.481771433713 -0.000000966344 -649.481771485485 -0.000000051772 -649.481771541619 -0.000000056135 -649.481771543063 -0.000000001443 -649.481771543107 -0.000000000044 -649.481771543131 -0.000000000025 -649.481771543 17 6.461608753319e+02 -3.404934585519e+03 1.162400901358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 4160749568 MDV= 4033726775 LenX= 4033726775 LenY= 4033694650 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= 15931 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782506. 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= 15931 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= 7.44D-15 1.11D-09 XBig12= 2.10D+02 5.84D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 1.11D+02 3.43D+00. 87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 8.46D-01 8.87D-02. 87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 5.08D-04 2.62D-03. 57 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 5.75D-08 4.73D-05. 5 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 5.22D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 1.03D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.111 19.627 126.068 3.398 -0.930 120.515 251.983 44.120 220.823 6.917 2.176 245.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1138.200S 2017-06-14T03:09:09.000+02:00 -18.76478 -14.02187 -14.01819 -9.98738 -9.95437 -9.94694 -9.94613 -9.93538 -9.93300 -9.93240 -9.92262 -9.92100 -9.92042 -9.91959 -9.91749 -0.93952 -0.87021 -0.83908 -0.79249 -0.72784 -0.70856 -0.68895 -0.66791 -0.61264 -0.59750 -0.56280 -0.54812 -0.51679 -0.48809 -0.47896 -0.46097 -0.43546 -0.42894 -0.42155 -0.41185 -0.40076 -0.39235 -0.38665 -0.37732 -0.37238 -0.35983 -0.33802 -0.32628 -0.32545 -0.32083 -0.31508 -0.30633 -0.30150 -0.29379 -0.26433 -0.24106 -0.23775 -0.21135 -0.19175 -0.06206 -0.05368 -0.02139 -0.01118 0.05135 0.06207 0.08056 0.08580 0.09175 0.10083 0.10441 0.11341 0.11636 0.12064 0.12303 0.12919 0.14045 0.14238 0.15358 0.15616 0.16841 0.17316 0.18057 0.18644 0.19220 0.19704 0.19978 0.20604 0.21623 0.23196 0.23774 0.25687 0.26831 0.26917 0.27352 0.28345 0.29125 0.30191 0.30911 0.32558 0.33256 0.33398 0.34204 0.34418 0.35465 0.35952 0.36269 0.37717 0.38250 0.39109 0.39452 0.39570 0.40860 0.42046 0.42919 0.43970 0.45480 0.46817 0.47596 0.49806 0.50610 0.51232 0.52291 0.56680 0.58005 0.59427 0.61355 0.62113 0.63526 0.64059 0.65827 0.66793 0.70791 0.73794 0.75047 0.76951 0.81058 0.83932 0.86404 0.88666 0.89188 0.90398 0.90702 0.92297 0.92564 0.96197 0.98202 0.99279 1.00082 1.04750 1.05824 1.07482 1.09186 1.09986 1.10960 1.13100 1.15226 1.15598 1.17145 1.19043 1.21733 1.25258 1.31297 1.32163 1.34052 1.48509 1.49957 1.58112 1.70368 22.30361 22.46084 22.51683 22.53795 22.54847 22.56648 22.59325 22.62863 22.64229 22.64796 22.67308 22.76491 31.48357 31.53300 41.51810 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 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 H H -0.242272 -0.143499 0.002285 -0.346220 -0.347845 -0.163223 -0.328302 -0.324643 0.432768 -0.350424 -0.431793 -0.214534 -0.224726 -0.219777 -0.236862 0.199511 0.238358 0.241561 0.196761 0.232949 0.196948 0.218866 0.220185 0.197425 0.266257 0.236222 0.230580 0.230689 0.232757 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 O N N C C C C C C C C C C C C -0.242272 -0.143499 0.002285 0.091648 0.090476 0.069727 0.087512 0.092966 0.432768 -0.084167 -0.195571 -0.214534 0.005854 0.010912 -0.004105 0.00000 -6.02814517e-01 -1.18245353e+00 -4.59930148e-01 1.61111300e+02 1.96269209e+01 1.26068472e+02 3.39818469e+00 -9.30362194e-01 1.20515392e+02 -16.1797 -10.0189 -0.0008 -0.0003 -0.0003 6.0004 24.3569 48.6258 63.4145 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 23.9914 48.2592 63.3770 89.3795 120.3383 175.7128 219.6418 239.3248 284.1161 300.3687 318.4554 395.1968 398.2906 403.5175 426.9450 465.0765 519.3971 538.7856 611.6509 624.6201 636.1806 703.9073 761.7446 792.4220 810.7519 826.4349 842.6726 856.2450 896.4483 926.5904 963.2047 980.6201 990.9313 998.7723 1005.2433 1025.2434 1025.9960 1051.5458 1078.0206 1083.2499 1097.4815 1111.4773 1151.7551 1173.8426 1184.1436 1189.1174 1197.7093 1244.8049 1260.1581 1273.9062 1290.3062 1292.9977 1330.0725 1336.5777 1347.3868 1372.3424 1377.8671 1387.8287 1442.5981 1443.3102 1450.1154 1452.5110 1463.6829 1480.4085 1597.8288 1611.1245 2191.3440 2825.9154 2871.1751 2882.3666 2957.7797 2962.5729 3047.1003 3052.9084 3085.2096 3088.7041 3120.1516 3130.7784 3142.9167 3154.3857 3167.6364 4.0970 3.0674 5.0171 5.7442 9.3467 4.2211 3.0717 2.4743 4.4307 3.1991 4.2345 1.9167 5.6487 2.8123 7.0125 2.9002 4.5353 3.7512 4.6174 2.9123 4.6048 1.7987 1.9723 4.1246 4.2969 3.9526 1.6002 1.2482 2.7456 1.4870 3.2954 1.3957 6.1629 1.5280 2.2330 2.1819 2.1787 2.0637 1.7281 3.6352 2.4045 2.3754 4.1616 1.0650 1.1314 1.2708 1.6098 1.3099 1.2687 1.5164 1.2435 1.2710 1.2761 1.2551 1.3023 1.2938 1.5651 5.1900 2.0312 1.0977 1.0927 1.0955 1.1058 2.2928 6.2170 6.1296 12.6018 1.0791 1.0706 1.0691 1.0669 1.0668 1.0896 1.0897 1.0960 1.0978 1.0878 1.0867 1.0914 1.0960 1.1015 0.0014 0.0042 0.0119 0.0270 0.0797 0.0768 0.0873 0.0835 0.2107 0.1701 0.2530 0.1764 0.5280 0.2698 0.7531 0.3696 0.7209 0.6416 1.0178 0.6694 1.0981 0.5251 0.6743 1.5260 1.6641 1.5906 0.6695 0.5392 1.3000 0.7522 1.8013 0.7908 3.5655 0.8981 1.3295 1.3512 1.3512 1.3445 1.1833 2.5132 1.7063 1.7290 3.2526 0.8646 0.9347 1.0587 1.3605 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