Gaussian 09 GINC-KIMIK2020 CBGUSER 000144803 EM64L-G09RevD.01 22-Jul-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 216.15129999999988 0 1 AuxInfo=1/0/N:13,11,12,15,16,8,9,14,17,7,5,10,6,4,3,1,2/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s3s5;s6;s5;s5;s4s7;s8;s9;s11s12;s10;s14;s15;s4s16;s7;s8;s9;s11;s12;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30168.inp" -scrdir="/scratch/" chk=000144803.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 000144803 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 3 3 6 10 17 6 8 9 7 10 18 11 19 12 20 14 13 21 13 22 24 15 23 16 25 17 26 27 1.2308 1.2307 1.4399 1.3445 1.352 1.4545 1.3949 1.3949 1.352 1.4713 1.0869 1.3948 1.087 1.3948 1.0862 1.377 1.3949 1.0862 1.3948 1.0862 1.086 1.3905 1.0847 1.3905 1.0859 1.3857 1.0838 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 10 6 6 8 3 3 5 6 6 10 5 5 11 5 5 12 4 4 7 8 8 13 9 9 13 11 11 12 10 10 15 14 14 16 15 15 17 4 4 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 6 6 17 8 9 9 5 7 7 10 18 18 11 19 19 12 20 20 7 14 14 13 21 21 13 22 22 12 24 24 15 23 23 16 25 25 17 26 26 16 27 27 126.9552 116.5238 116.521 115.6997 119.9967 120.0053 119.9981 119.5618 111.8029 128.6351 124.9647 120.7697 114.2489 119.9951 121.7309 118.2701 120.0007 122.3222 117.6744 115.3327 125.3325 119.3348 120.0082 120.0225 119.9691 120.0071 120.0308 119.962 119.9908 120.0056 120.0036 117.2813 122.428 120.2906 119.7393 120.1354 120.1253 117.9059 121.0096 121.0845 124.0413 115.1737 120.785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 17 17 10 10 8 8 9 9 6 6 9 9 6 6 8 8 3 3 5 5 6 6 18 18 5 5 19 19 5 5 20 20 4 4 7 7 8 8 21 21 9 9 22 22 10 10 23 23 14 14 25 25 15 15 26 26 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 10 10 17 17 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 5 7 5 7 7 14 16 27 3 7 3 7 11 19 11 19 12 20 12 20 10 18 10 18 4 14 4 14 13 21 13 21 13 22 13 22 15 23 15 23 12 24 12 24 11 24 11 24 16 25 16 25 17 26 17 26 4 27 4 27 90.0035 -90.1083 -89.9769 89.9113 -179.9785 0.0013 -0.0086 179.983 149.8686 -29.9985 -30.1245 150.0084 -179.9926 -0.7215 0.0006 179.2716 -179.9915 -0.5906 0.0154 179.4163 0.1244 178.5485 179.9999 -1.576 89.6801 -90.3011 -88.8348 91.1841 -0.0201 179.8383 -179.3161 0.5422 -0.0119 179.8741 -179.4402 0.4458 0.006 179.9236 179.9851 -0.0973 0.0236 179.9979 -179.8348 0.1395 -0.0076 -179.9819 -179.8936 0.132 -0.0065 179.9921 -179.926 0.0726 0.0001 -179.9965 -179.9985 0.0049 0.0079 -179.9832 -179.9955 0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6735 LenP2D= 22642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.69D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00314 0.00432 0.01700 0.01904 0.01944 0.02069 0.02145 0.02157 0.02157 0.02158 0.02159 0.02161 0.02165 0.02174 0.02217 0.02242 0.02264 0.02305 0.02338 0.02371 0.02606 0.02929 0.09489 0.15061 0.15660 0.15936 0.15985 0.15998 0.16000 0.16004 0.16025 0.16060 0.16350 0.21657 0.21965 0.22032 0.22575 0.22855 0.22928 0.23495 0.24409 0.24505 0.25128 0.26143 0.30694 0.34697 0.35157 0.35220 0.35259 0.35269 0.35293 0.35300 0.35402 0.35444 0.35573 0.35991 0.38676 0.38912 0.42299 0.42925 0.43722 0.45225 0.46344 0.46377 0.46938 0.47398 0.47619 0.49593 0.52137 0.53860 0.55072 0.64692 0.77938 0.89689 RFO step: Lambda=-4.01217507D-08. 1 2 3 0.00229970 0.00000327 0.00000000 0.00000217 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.43469 2.43553 2.82999 2.61456 2.56761 2.79601 2.69208 2.69015 2.58375 2.77938 2.07180 2.66136 2.06913 2.66427 2.06989 2.69393 2.67461 2.06988 2.67092 2.06956 2.06970 2.66496 2.06307 2.67039 2.06909 2.67461 2.06781 2.07132 2.17465 2.05271 2.05562 2.06866 2.09741 2.11480 2.07097 1.98504 2.08697 2.21111 2.30315 2.02974 1.94955 2.10409 2.09464 2.08410 2.10348 2.09842 2.08107 1.95913 2.11799 2.20599 2.10085 2.08668 2.09554 2.10147 2.08641 2.09530 2.08537 2.09859 2.09919 2.07801 2.12313 2.08172 2.08636 2.09253 2.10428 2.06064 2.12007 2.10243 2.15432 2.01969 2.10917 1.59537 -1.53409 -1.52571 1.62802 -3.12746 0.02682 -0.00628 3.14004 2.76506 -0.38970 -0.37494 2.75349 3.12456 -0.04601 -0.01858 3.09403 -3.13137 -0.01230 0.01179 3.13086 -0.04257 3.05355 3.11288 -0.07419 2.95477 -0.20028 -0.14294 2.98519 0.01231 3.13824 -3.10047 0.02545 0.00131 3.13770 -3.11798 0.01841 -0.02709 3.08732 3.12909 -0.03968 0.00106 3.13354 -3.12479 0.00769 -0.00786 -3.14033 3.13897 0.00650 0.00647 3.14146 -3.10859 0.02640 0.01292 -3.14005 -3.12203 0.00819 -0.01359 3.12304 3.13926 -0.00729 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00008 0.00010 -0.00002 -0.00016 0.00003 -0.00009 0.00001 -0.00010 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00003 0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00011 -0.00016 0.00003 0.00006 -0.00018 0.00012 -0.00020 0.00016 0.00004 -0.00006 -0.00010 0.00019 -0.00007 -0.00009 0.00016 -0.00005 -0.00006 0.00011 0.00008 0.00005 -0.00013 -0.00004 0.00005 -0.00001 -0.00004 0.00006 -0.00003 0.00007 0.00001 -0.00008 -0.00006 0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00004 0.00004 0.00000 0.00306 0.00309 0.00273 0.00276 -0.00034 -0.00014 0.00004 0.00001 -0.00249 -0.00252 -0.00247 -0.00251 -0.00019 -0.00036 -0.00020 -0.00038 0.00013 0.00017 0.00015 0.00018 -0.00103 -0.00017 -0.00100 -0.00014 0.00118 0.00096 0.00035 0.00014 0.00009 -0.00002 0.00027 0.00016 0.00002 -0.00001 -0.00001 -0.00004 0.00019 0.00058 0.00042 0.00081 0.00008 -0.00002 0.00019 0.00008 -0.00014 -0.00003 -0.00011 -0.00001 -0.00013 -0.00004 -0.00052 -0.00042 0.00004 0.00027 -0.00006 0.00017 0.00001 0.00004 -0.00022 -0.00019 0.00000 -0.00003 0.00003 -0.00004 0.00001 -0.00001 -0.00005 0.00003 -0.00006 0.00000 0.00005 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00014 0.00008 0.00006 0.00017 0.00004 -0.00020 -0.00007 -0.00001 0.00009 -0.00003 -0.00009 0.00012 -0.00002 0.00002 0.00001 0.00011 0.00002 -0.00013 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00153 0.00131 0.00194 0.00172 -0.00016 -0.00020 -0.00031 -0.00003 -0.00072 -0.00048 -0.00108 -0.00084 -0.00021 -0.00012 0.00014 0.00023 0.00022 0.00019 -0.00013 -0.00016 -0.00009 0.00022 -0.00035 -0.00003 0.00000 0.00004 -0.00030 -0.00026 -0.00002 -0.00001 -0.00011 -0.00009 0.00000 0.00002 0.00003 0.00005 0.00045 0.00040 0.00040 0.00035 -0.00011 0.00001 -0.00013 -0.00001 0.00012 0.00001 0.00010 -0.00002 -0.00019 -0.00028 -0.00015 -0.00023 -0.00028 -0.00030 -0.00020 -0.00021 0.00056 0.00026 0.00057 0.00028 -0.00007 0.00007 0.00001 -0.00019 0.00004 -0.00010 -0.00004 -0.00007 -0.00006 0.00002 0.00004 0.00003 0.00003 0.00002 0.00004 0.00006 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00009 -0.00015 0.00001 -0.00008 -0.00010 0.00018 -0.00003 0.00020 -0.00016 -0.00013 -0.00011 0.00028 -0.00010 -0.00018 0.00027 -0.00007 -0.00005 0.00012 0.00019 0.00007 -0.00026 -0.00004 0.00005 -0.00001 -0.00006 0.00007 -0.00001 0.00010 -0.00002 -0.00007 -0.00004 0.00010 -0.00005 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00459 0.00440 0.00467 0.00448 -0.00050 -0.00034 -0.00027 -0.00002 -0.00321 -0.00300 -0.00355 -0.00334 -0.00039 -0.00048 -0.00006 -0.00015 0.00035 0.00036 0.00002 0.00002 -0.00113 0.00005 -0.00134 -0.00017 0.00117 0.00100 0.00005 -0.00012 0.00007 -0.00003 0.00016 0.00007 0.00002 0.00002 0.00002 0.00002 0.00063 0.00098 0.00082 0.00117 -0.00003 -0.00002 0.00006 0.00008 -0.00001 -0.00003 -0.00001 -0.00003 -0.00032 -0.00031 -0.00067 -0.00065 -0.00024 -0.00003 -0.00026 -0.00004 0.00056 0.00030 0.00035 0.00009 2.43462 2.43559 2.83000 2.61437 2.56765 2.79591 2.69204 2.69008 2.58368 2.77940 2.07184 2.66139 2.06916 2.66429 2.06994 2.69399 2.67462 2.06988 2.67095 2.06956 2.06971 2.66494 2.06306 2.67041 2.06910 2.67459 2.06781 2.07131 2.17471 2.05280 2.05547 2.06867 2.09734 2.11470 2.07115 1.98501 2.08716 2.21095 2.30301 2.02963 1.94983 2.10399 2.09446 2.08437 2.10341 2.09837 2.08119 1.95932 2.11806 2.20573 2.10081 2.08674 2.09553 2.10141 2.08647 2.09530 2.08546 2.09856 2.09912 2.07797 2.12324 2.08167 2.08635 2.09254 2.10427 2.06066 2.12005 2.10241 2.15428 2.01969 2.10920 1.59996 -1.52969 -1.52104 1.63250 -3.12796 0.02648 -0.00655 3.14002 2.76185 -0.39270 -0.37849 2.75014 3.12417 -0.04649 -0.01864 3.09388 -3.13102 -0.01194 0.01180 3.13088 -0.04369 3.05360 3.11154 -0.07436 2.95594 -0.19928 -0.14290 2.98506 0.01238 3.13821 -3.10031 0.02553 0.00134 3.13772 -3.11796 0.01842 -0.02645 3.08830 3.12991 -0.03852 0.00103 3.13352 -3.12472 0.00777 -0.00787 -3.14036 3.13896 0.00647 0.00614 3.14115 -3.10926 0.02575 0.01268 -3.14008 -3.12228 0.00814 -0.01303 3.12334 3.13961 -0.00721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.008263 0.002300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.815136e-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 1 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 3 3 6 10 17 6 8 9 7 10 18 11 19 12 20 14 13 21 13 22 24 15 23 16 25 17 26 27 1.2884 1.2888 1.4976 1.3836 1.3587 1.4796 1.4246 1.4236 1.3673 1.4708 1.0963 1.4083 1.0949 1.4099 1.0953 1.4256 1.4153 1.0953 1.4134 1.0952 1.0952 1.4102 1.0917 1.4131 1.0949 1.4153 1.0942 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 10 6 6 8 3 3 5 6 6 10 5 5 11 5 5 12 4 4 7 8 8 13 9 9 13 11 11 12 10 10 15 14 14 16 15 15 17 4 4 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 6 6 17 8 9 9 5 7 7 10 18 18 11 19 19 12 20 20 7 14 14 13 21 21 13 22 22 12 24 24 15 23 23 16 25 25 17 26 26 16 27 27 124.5985 117.6116 117.7784 118.5255 120.173 121.1693 118.6577 113.7342 119.5744 126.6872 131.9605 116.2958 111.7012 120.5555 120.0139 119.41 120.5208 120.2304 119.2364 112.2498 121.352 126.3937 120.3701 119.5582 120.0656 120.4052 119.5423 120.0519 119.4828 120.2403 120.2749 119.0615 121.6466 119.2738 119.5398 119.8929 120.5663 118.0659 121.4708 120.4601 123.4332 115.7196 120.8466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 17 17 10 10 8 8 9 9 6 6 9 9 6 6 8 8 3 3 5 5 6 6 18 18 5 5 19 19 5 5 20 20 4 4 7 7 8 8 21 21 9 9 22 22 10 10 23 23 14 14 25 25 15 15 26 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 10 10 17 17 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 5 7 5 7 7 14 16 27 3 7 3 7 11 19 11 19 12 20 12 20 10 18 10 18 4 14 4 14 13 21 13 21 13 22 13 22 15 23 15 23 12 24 12 24 11 24 11 24 16 25 16 25 17 26 17 26 4 27 4 91.4079 -87.8966 -87.4169 93.2786 -179.1902 1.5367 -0.3597 179.9112 158.4264 -22.3279 -21.4826 157.7631 179.0244 -2.6363 -1.0644 177.2749 -179.4144 -0.7048 0.6754 179.3849 -2.4389 174.9555 178.3551 -4.2505 169.2958 -11.4754 -8.1901 171.0387 0.7053 179.8077 -177.644 1.4585 0.0753 179.7769 -178.647 1.0546 -1.5519 176.8905 179.2839 -2.2737 0.0609 179.5387 -179.037 0.4408 -0.4501 -179.9277 179.8499 0.3722 0.3706 179.9925 -178.1093 1.5126 0.7404 -179.9115 -178.8789 0.4691 -0.7787 178.937 179.8664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:13,11,12,15,16,8,9,14,17,7,5,10,6,4,3,1,2/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s3s5;s6;s5;s5;s4s7;s8;s9;s11s12;s10;s14;s15;s4s16;s7;s8;s9;s11;s12;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.202442 0.000000 1.230762 1.230728 0.000000 3.266616 4.002121 3.306012 0.000000 3.184638 3.184376 2.501072 4.600044 0.000000 2.273976 2.273914 1.439921 3.263356 1.454468 0.000000 3.000381 2.998738 2.312460 2.380165 2.529623 1.352019 0.000000 4.520730 4.214721 3.719899 5.357837 1.394875 2.467742 3.056272 0.000000 3.245772 3.633570 2.933309 5.442063 1.394940 2.467904 3.709673 2.416027 0.000000 3.199669 3.198492 2.733140 1.344494 3.887774 2.504519 1.471300 4.505723 4.932431 0.000000 5.578860 5.333732 4.875198 6.686295 2.415903 3.746752 4.432192 1.394838 2.789620 5.890762 0.000000 4.606745 4.887638 4.305209 6.753865 2.415970 3.746853 4.905550 2.789739 1.394772 6.223142 2.415879 0.000000 5.614050 5.613695 5.110557 7.291213 2.789813 4.244280 5.196852 2.416114 2.415937 6.626880 1.394934 1.394812 0.000000 4.045066 3.326890 3.369620 2.417716 4.692034 3.348643 2.458888 5.173834 5.791519 1.377043 6.561026 7.058310 7.387478 0.000000 4.811479 4.251780 4.369212 2.795399 5.998250 4.598190 3.718065 6.550880 7.013750 2.363273 7.941098 8.327009 8.733616 1.390503 0.000000 4.865213 4.901256 4.766019 2.417752 6.519759 5.079115 4.182373 7.206194 7.418346 2.711495 8.594991 8.773557 9.295107 2.405247 1.390498 0.000000 4.144658 4.750227 4.274541 1.352034 5.878954 4.486251 3.612228 6.646992 6.686365 2.283036 7.996652 8.029309 8.607643 2.728833 2.378456 1.385657 0.000000 3.988328 3.999960 3.335188 2.936789 2.823571 2.124358 1.086907 2.878206 4.110924 2.158622 4.185930 5.112366 5.142851 3.031918 4.267274 4.733402 4.149138 0.000000 4.962985 4.449464 4.055186 5.166183 2.173074 2.714539 2.830492 1.087039 3.412462 4.197104 2.136234 3.876375 3.389198 4.719793 6.098377 6.842877 6.397509 2.387169 0.000000 2.633080 3.429820 2.673612 5.326376 2.178515 2.724582 3.999080 3.415385 1.086190 4.992252 3.875138 2.128958 3.383971 5.879525 6.973077 7.247675 6.476722 4.601769 4.335340 0.000000 6.584294 6.211938 5.820727 7.403079 3.400388 4.620084 5.113845 2.154403 3.875802 6.554183 1.086184 3.400006 2.153921 7.138707 8.524971 9.242852 8.698378 4.688692 2.453227 4.961262 0.000000 5.073743 5.522286 4.957888 7.510540 3.400517 4.620286 5.831682 3.875937 2.154445 7.079189 3.399993 1.086200 2.153748 7.938040 9.156801 9.536424 8.751035 6.107005 4.962539 2.442962 4.296652 0.000000 4.482043 3.253307 3.558426 3.396642 4.584138 3.420700 2.704557 4.880274 5.750082 2.162161 6.218341 6.922004 7.121711 1.084750 2.152153 3.391168 3.813484 3.168420 4.341993 5.967145 6.712556 7.843237 0.000000 6.636831 6.636404 6.169150 8.356348 3.875797 5.330265 6.264077 3.400242 3.400063 7.702985 2.154144 2.154013 1.085985 8.453287 9.806692 10.377567 9.679293 6.152286 4.281221 4.274404 2.480603 2.480341 8.154154 0.000000 5.675665 4.805570 5.145398 3.881259 6.778689 5.425387 4.605231 7.255915 7.811066 3.356644 8.625911 9.097831 9.458884 2.151431 1.085859 2.151320 3.370274 5.113473 6.744211 7.791458 9.155985 9.935868 2.482788 10.517597 0.000000 5.751472 5.806027 5.737178 3.390848 7.586654 6.140565 5.265559 8.288995 8.447850 3.795018 9.678028 9.814358 10.366951 3.395016 2.158936 1.083832 2.155347 5.796811 7.916307 8.221713 10.323148 10.549443 4.297867 11.450491 2.493875 0.000000 4.623764 5.577128 4.991919 2.062270 6.576976 5.244104 4.441827 7.400861 7.264492 3.248761 8.706498 8.590758 9.236796 3.813009 3.374367 2.153132 1.084926 4.925875 7.216030 6.966661 9.433939 9.242257 4.897417 10.290855 4.286193 2.500528 0.000000 1.3055580 0.2539321 0.2395787 -9.95278 -9.93910 -9.93725 -9.92818 -9.92623 -9.92088 -9.92039 -9.91968 -9.91715 -9.91693 -9.91602 -9.91553 -1.16811 -1.00185 -0.89143 -0.82029 -0.78552 -0.75032 -0.72672 -0.69788 -0.69450 -0.64922 -0.59140 -0.58699 -0.57119 -0.55702 -0.51966 -0.50924 -0.49369 -0.47664 -0.45579 -0.45244 -0.44802 -0.42867 -0.42072 -0.41817 -0.40378 -0.39123 -0.38914 -0.36692 -0.36291 -0.35650 -0.33270 -0.32368 -0.32007 -0.29904 -0.28338 -0.26900 -0.25884 -0.25050 -0.24584 -0.24307 -0.21927 -0.21222 -0.11653 -0.08157 -0.06674 -0.05404 -0.04886 -0.01163 0.07796 0.08255 0.08688 0.09722 0.11297 0.12334 0.12534 0.12830 0.13060 0.13382 0.14019 0.15062 0.16345 0.18064 0.19049 0.19383 0.20730 0.21238 0.21501 0.22786 0.22963 0.25007 0.25540 0.26031 0.26896 0.28089 0.28329 0.29507 0.29996 0.31476 0.31738 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4.101518 2.134871 4.064237 5.083711 5.076162 3.474634 4.572295 4.705577 3.777540 0.000000 5.064105 4.660496 4.152116 4.510009 2.188338 2.736508 2.769313 1.094937 3.445925 4.094239 2.167195 3.917399 3.436929 5.228420 6.457080 6.730807 5.838127 2.187489 0.000000 2.585034 3.162345 2.519444 6.343173 2.190080 2.759440 4.082029 3.448268 1.095339 5.202717 3.918719 2.167028 3.435944 5.504368 6.862561 7.770288 7.493903 4.617285 4.361312 0.000000 6.667334 6.356637 5.899226 6.926258 3.448877 4.685075 5.109576 2.169125 3.918858 6.517153 1.095335 3.437850 2.180895 7.604301 8.888549 9.196610 8.265471 4.547200 2.486462 5.014037 0.000000 5.057765 5.339788 4.886199 8.241116 3.448545 4.697148 5.924913 3.918184 2.170196 7.264807 3.437956 1.095165 2.178847 7.793373 9.184859 9.982889 9.510197 6.102372 5.012502 2.484903 4.346362 0.000000 2.865004 2.456281 2.428946 3.441167 4.488972 3.062733 2.882597 5.459643 5.223686 2.203921 6.797733 6.610510 7.299246 1.091728 2.164788 3.425255 3.865681 3.923446 5.364748 4.941917 7.601030 7.302279 0.000000 6.681922 6.631780 6.189642 8.489203 3.943408 5.422910 6.327475 3.442074 3.442545 7.794739 2.182686 2.181295 1.095237 8.650791 10.035664 10.590492 9.842008 6.090808 4.339432 4.338378 2.515698 2.514000 8.386571 0.000000 5.018549 4.872063 4.876384 3.925957 6.834997 5.361776 4.748397 7.662860 7.652717 3.439976 9.052719 9.045050 9.677976 2.174094 1.094914 2.183887 3.427897 5.568230 7.361645 7.350673 9.758809 9.746284 2.489885 10.771864 0.000000 6.649824 6.747173 6.474379 3.421323 7.840755 6.426317 5.354361 8.343857 8.905427 3.893076 9.739712 10.225679 10.606943 3.441953 2.192885 1.094236 2.184205 5.758775 7.784678 8.821169 10.253016 11.061123 4.343575 11.681227 2.541203 0.000000 6.715153 6.944974 6.399650 2.083302 6.950406 5.778901 4.453006 7.091333 8.191048 3.328554 8.393151 9.341294 9.437721 3.869831 3.430466 2.189861 1.096094 4.367871 6.364547 8.382567 8.718185 10.288694 4.960860 10.443607 4.353768 2.532074 0.000000 1.0843937 0.2509682 0.2138149 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6665 LenP2D= 22286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.866290711695 -759.871673300564 -0.005382588869 -760.176730345864 -0.305057045300 -760.176375701138 0.000354644726 -760.154374244947 0.022001456190 -760.206342996745 -0.051968751797 -760.211754400819 -0.005411404074 -760.211889067596 -0.000134666777 -760.211937316765 -0.000048249169 -760.212035185027 -0.000097868261 -760.212035245253 -0.000000060226 -760.212035333728 -0.000000088475 -760.212035384306 -0.000000050578 -760.212035493582 -0.000000109276 -760.212035497841 -0.000000004259 -760.212035498118 -0.000000000277 -760.212035498116 0.000000000002 -760.212035498150 -0.000000000034 -760.212035498 18 7.579767816789e+02 -3.975446742812e+03 1.355881443211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16925823e-01 1.30078321e+00 -3.58426094e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014681641 -0.058274476 0.049811284 -0.016040212 -0.012739927 -0.076454816 0.028260952 0.024976514 0.012374798 -0.006416386 -0.003698536 0.013434810 -0.013824453 -0.005634429 -0.001033429 -0.011335570 0.033219560 0.010001651 0.012151732 0.014410164 0.004015920 0.003485797 0.016584091 -0.001976295 0.008357121 -0.015664711 0.001425599 0.029156269 -0.000634469 0.006609097 0.001760571 0.009453715 -0.000368806 0.005063096 -0.007402740 0.001492723 0.014181104 0.000909207 0.000897021 -0.010770924 0.006587728 -0.020681526 -0.012393661 0.004768913 -0.017924454 -0.013298566 -0.001261421 -0.004267404 -0.001653647 -0.007476353 0.021801132 0.007163339 0.004925457 0.003151939 -0.005933865 0.002162491 -0.001892774 -0.006690904 -0.003998785 0.000757110 0.002181931 0.005676886 -0.001151718 0.003217943 -0.004977182 0.001270098 0.005353823 0.001274628 -0.003076633 0.006581794 0.000706886 0.000008521 -0.003429818 0.001064149 -0.005629186 -0.006651222 -0.001861161 0.000995022 -0.003794605 -0.003096198 0.006410314 0.076454816 0.015830565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.245287864390 -760.245337532285 -0.000049667895 -760.245335407327 0.000002124958 -760.245337685781 -0.000002278454 -760.245337902354 -0.000000216573 -760.245338222807 -0.000000320453 -760.245338224298 -0.000000001491 -760.245338224339 -0.000000000041 -760.245338224371 -0.000000000032 -760.245338224367 0.000000000003 -760.245338224 10 7.566243613742e+02 -3.909707185564e+03 1.323732304541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820135 -18.819498 -14.222443 -14.011746 -9.982436 -9.967444 -9.949110 -9.946490 -9.937367 -9.936846 -9.930629 -9.930507 -9.926397 -9.924991 -9.924071 -9.923770 -9.922902 -1.126374 -0.970704 -0.879322 -0.811055 -0.775176 -0.744371 -0.722492 -0.694777 -0.687495 -0.654385 -0.593757 -0.585446 -0.568397 -0.556994 -0.519209 -0.503546 -0.490920 -0.470378 -0.458659 -0.451917 -0.450205 -0.428616 -0.417615 -0.409116 -0.398972 -0.390307 -0.386386 -0.375699 -0.359753 -0.351807 -0.339492 -0.328758 -0.319932 -0.307575 -0.287236 -0.273382 -0.265595 -0.261389 -0.250422 -0.243781 -0.217513 -0.214580 -0.144767 -0.110152 -0.070231 -0.054492 -0.047711 -0.002994 0.048249 0.077030 0.081660 0.089768 0.095652 0.103676 0.117998 0.119746 0.120725 0.126603 0.133374 0.150507 0.156785 0.171232 0.179683 0.185192 0.197285 0.202844 0.215533 0.218413 0.221522 0.228079 0.237754 0.249368 0.259837 0.262753 0.274667 0.283317 0.290482 0.304263 0.312801 0.316505 0.323520 0.328244 0.332624 0.336077 0.343471 0.347596 0.358589 0.362546 0.371461 0.375644 0.377906 0.380690 0.385961 0.391998 0.402501 0.403589 0.420493 0.428274 0.434314 0.439358 0.457956 0.460656 0.469397 0.484728 0.499416 0.524408 0.535691 0.549201 0.573120 0.577165 0.581340 0.590384 0.597133 0.600274 0.608017 0.619003 0.634631 0.648146 0.669554 0.683459 0.692221 0.701652 0.715720 0.723722 0.737284 0.755530 0.789454 0.814339 0.845847 0.856482 0.876605 0.894112 0.908534 0.933882 0.938165 0.953666 0.970507 1.004456 1.010853 1.033029 1.066363 1.101642 1.124118 1.144001 1.176566 1.198201 1.259608 1.274451 1.309841 1.339646 1.349932 1.445864 1.469485 1.492433 1.664203 1.673194 22.247153 22.393220 22.455717 22.509424 22.535805 22.546842 22.598299 22.611119 22.660891 22.678194 22.715085 22.740335 22.764523 31.304659 31.532310 41.480678 41.506129 29.116506 29.116469 22.046911 22.045810 15.953460 15.955310 15.955505 15.954500 15.952860 15.955648 15.953886 15.955335 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13280 0.85876 0.99558 0.93136 1.02286 0.96381 1.28739 0.35511 0.22304 0.39991 1.13279 0.85876 0.99530 0.93114 1.03314 1.34022 0.90143 0.36144 0.43506 0.18597 1.15969 0.83049 0.89221 0.68825 0.95592 0.98002 0.96423 0.32515 0.13872 0.10810 1.15979 0.83025 0.89029 0.76672 0.99937 0.92593 0.98558 0.02048 0.25614 0.23296 1.17435 0.81391 0.75499 0.44310 0.88249 0.91721 0.80788 -0.11812 -0.20983 0.18975 1.17440 0.81373 0.76663 0.36287 0.94151 0.80261 0.81502 -0.06032 0.01219 0.05710 1.17436 0.81389 0.75344 0.58846 0.90901 0.86303 0.84625 0.03952 0.18633 0.19658 1.17438 0.81401 0.75251 0.56126 0.93159 0.90767 0.77236 0.09706 0.13262 0.22745 1.17437 0.81403 0.75152 0.56950 0.91883 0.92050 0.77437 0.03239 0.17030 0.22800 1.17440 0.81393 0.76607 0.40194 0.90598 0.81673 0.84498 -0.08327 0.12862 0.04677 1.17441 0.81412 0.75558 0.53012 0.91332 0.92247 0.76906 -0.00950 0.13010 0.23266 1.17441 0.81413 0.75601 0.53139 0.92383 0.91414 0.76744 0.05167 0.07722 0.21794 1.17443 0.81415 0.75767 0.53414 0.94063 0.89499 0.76206 0.14264 -0.00171 0.21630 1.17437 0.81400 0.75428 0.55153 0.92616 0.81673 0.87405 0.01812 0.19782 0.17043 1.17444 0.81412 0.76078 0.51375 0.92635 0.80663 0.86361 0.01404 0.17747 0.13688 1.17441 0.81416 0.75838 0.51490 0.94624 0.81042 0.85033 0.13902 0.12300 0.04666 1.17443 0.81417 0.77060 0.49679 0.87290 0.82944 0.87872 0.14137 0.20204 0.18932 0.50707 0.22635 0.51597 0.24568 0.51421 0.23612 0.51517 0.25132 0.51509 0.25113 0.51431 0.23075 0.51505 0.24890 0.51409 0.24175 0.51291 0.25137 0.51603 0.23871 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.170614 -0.175240 -0.042783 -0.067511 0.344275 0.314253 -0.370872 -0.370912 -0.353812 0.183840 -0.232341 -0.228181 -0.235293 -0.297487 -0.188073 -0.177508 -0.369773 0.266588 0.238357 0.249674 0.233510 0.233778 0.254936 0.236049 0.244163 0.235715 0.245263 0.00000 -4.63681388e-02 6.20422240e-01 2.82579974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1179 1.5770 0.7182 1.7368 -65.3614 -99.8983 -106.2992 1.1131 3.9305 2.0957 25.1582 -9.3787 -15.7795 1.1131 3.9305 2.0957 -37.7969 -1.7065 37.1953 19.3248 -3.3397 12.2528 -16.8374 -4.0102 15.6184 1.4871 -4246.3477 -811.8324 -607.5031 39.6624 40.3764 98.2244 -202.7439 13.6749 -222.9111 -955.5453 -994.8218 -230.7910 30.3208 9.0694 31.2019 0 -760.2453382 4.481E-9 1.415E-5 18.7045345,-6.9728318,-11.7317027,0.8275431,2.9222418,1.5580753 C01 [X(C13H10N2O2)] -0.0463681 0.6204222 0.28258 @ -0.000003347 0.000009275 0.000005463 0.000010658 -0.000013873 0.000020322 -0.000005320 -0.000005178 -0.000016945 0.000026033 -0.000028598 -0.000033459 0.000013644 0.000009083 -0.000008026 -0.000012058 0.000006803 -0.000009174 0.000017001 -0.000028844 0.000006232 0.000002812 0.000013138 -0.000011062 -0.000011304 -0.000002567 0.000017431 -0.000028396 0.000052805 0.000048998 0.000000615 -0.000001449 -0.000002915 0.000010251 -0.000005632 0.000003181 -0.000006795 -0.000000863 -0.000004370 -0.000006263 0.000005471 -0.000024958 0.000012716 -0.000004297 -0.000004156 0.000004832 0.000010314 0.000008711 -0.000018720 0.000002191 -0.000003389 0.000014172 0.000006934 0.000002254 -0.000012814 -0.000002316 -0.000011456 -0.000005401 -0.000005246 0.000006734 0.000002751 0.000001672 -0.000008475 -0.000000684 -0.000002297 0.000005057 -0.000006536 -0.000027698 0.000021672 0.000001837 0.000000215 -0.000001742 -0.000002619 -0.000000749 0.000001902 -0.000001424 0.000008610 -0.000007113 0.000004360 0.000003095 -0.000000718 216.15129999999988 AuxInfo=1/0/N:13,11,12,15,16,8,9,14,17,7,5,10,6,4,3,1,2/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s3s5;s6;s5;s5;s4s7;s8;s9;s11s12;s10;s14;s15;s4s16;s7;s8;s9;s11;s12;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000144803 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:13,11,12,15,16,8,9,14,17,7,5,10,6,4,3,1,2/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s3s5;s6;s5;s5;s4s7;s8;s9;s11s12;s10;s14;s15;s4s16;s7;s8;s9;s11;s12;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10838.inp" -scrdir="/scratch/" chk=000144803-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 000144803 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000083 0.000029 0.017784 0.005827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.069372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.1052318632 190 448 190 59 59 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 27 27 27 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 0 216.15129999999988 AuxInfo=1/0/N:13,11,12,15,16,8,9,14,17,7,5,10,6,4,3,1,2/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s3s5;s6;s5;s5;s4s7;s8;s9;s11s12;s10;s14;s15;s4s16;s7;s8;s9;s11;s12;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281829 0.000000 1.288384 1.288825 0.000000 4.874243 5.048149 4.428866 0.000000 3.232831 3.201859 2.493102 4.883725 0.000000 2.385610 2.388061 1.497566 3.700460 1.479586 0.000000 3.207485 3.249486 2.476543 2.370336 2.544763 1.367260 0.000000 4.609085 4.354024 3.790405 5.128214 1.424586 2.517425 3.048884 0.000000 3.255580 3.499876 2.864076 6.125811 1.423567 2.529035 3.789293 2.449723 0.000000 3.630651 3.679151 3.097244 1.383566 3.957392 2.592628 1.470784 4.498845 5.102535 0.000000 5.648663 5.430770 4.929501 6.479306 2.460230 3.811518 4.444098 1.408332 2.823580 5.900340 0.000000 4.615949 4.773232 4.260682 7.294843 2.460252 3.820201 4.981682 2.823029 1.409871 6.373192 2.443344 0.000000 5.659400 5.612243 5.126263 7.453439 2.848172 4.327679 5.253159 2.449923 2.449991 6.716599 1.415343 1.413388 0.000000 3.468158 3.340668 3.066640 2.449270 4.714057 3.240645 2.585251 5.500998 5.647029 1.425568 6.893854 7.011699 7.556749 0.000000 4.656104 4.599770 4.419472 2.831100 6.104468 4.633279 3.839210 6.827466 7.043878 2.444196 8.230896 8.412103 8.942760 1.410236 0.000000 5.683373 5.769712 5.444949 2.443025 6.747107 5.336854 4.263046 7.261598 7.823813 2.799465 8.660007 9.137307 9.514771 2.439400 1.413110 0.000000 5.725395 5.900235 5.395415 1.358720 6.177951 4.905822 3.637661 6.475651 7.374819 2.357084 7.833246 8.592035 8.800044 2.774426 2.425293 1.415341 0.000000 4.146999 4.225808 3.454240 2.419810 2.745651 2.097498 1.096347 2.737673 4.101518 2.134871 4.064237 5.083711 5.076161 3.474634 4.572296 4.705577 3.777540 0.000000 5.064104 4.660495 4.152115 4.510008 2.188337 2.736508 2.769313 1.094937 3.445925 4.094238 2.167196 3.917399 3.436929 5.228419 6.457080 6.730806 5.838126 2.187488 0.000000 2.585035 3.162346 2.519444 6.343173 2.190080 2.759440 4.082029 3.448267 1.095339 5.202717 3.918718 2.167027 3.435944 5.504367 6.862562 7.770287 7.493902 4.617285 4.361311 0.000000 6.667334 6.356638 5.899226 6.926258 3.448877 4.685075 5.109577 2.169126 3.918859 6.517154 1.095336 3.437851 2.180895 7.604302 8.888550 9.196610 8.265471 4.547200 2.486463 5.014037 0.000000 5.057765 5.339788 4.886199 8.241115 3.448545 4.697147 5.924914 3.918185 2.170196 7.264807 3.437956 1.095165 2.178846 7.793372 9.184859 9.982889 9.510197 6.102372 5.012502 2.484902 4.346362 0.000000 2.865003 2.456281 2.428946 3.441166 4.488973 3.062734 2.882597 5.459643 5.223686 2.203920 6.797733 6.610510 7.299246 1.091728 2.164788 3.425255 3.865680 3.923447 5.364748 4.941917 7.601031 7.302279 0.000000 6.681921 6.631780 6.189641 8.489203 3.943407 5.422909 6.327475 3.442074 3.442544 7.794738 2.182686 2.181295 1.095236 8.650790 10.035664 10.590491 9.842008 6.090807 4.339432 4.338377 2.515698 2.514000 8.386571 0.000000 5.018549 4.872063 4.876384 3.925957 6.834997 5.361776 4.748396 7.662859 7.652716 3.439976 9.052718 9.045049 9.677976 2.174094 1.094914 2.183887 3.427897 5.568231 7.361644 7.350673 9.758810 9.746284 2.489884 10.771863 0.000000 6.649824 6.747173 6.474379 3.421322 7.840755 6.426317 5.354360 8.343857 8.905427 3.893076 9.739712 10.225679 10.606943 3.441954 2.192885 1.094236 2.184205 5.758775 7.784678 8.821169 10.253016 11.061123 4.343575 11.681226 2.541203 0.000000 6.715152 6.944974 6.399650 2.083302 6.950407 5.778901 4.453006 7.091333 8.191048 3.328554 8.393151 9.341294 9.437721 3.869830 3.430466 2.189860 1.096094 4.367872 6.364547 8.382567 8.718186 10.288694 4.960860 10.443607 4.353768 2.532073 0.000000 C13H10N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:13,11,12,15,16,8,9,14,17,7,5,10,6,4,3,1,2/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;s3s5;s6;s5;s5;s4s7;s8;s9;s11s12;s10;s14;s15;s4s16;s7;s8;s9;s11;s12;s14;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0843939 0.2509683 0.2138149 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6665 LenP2D= 22286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.882415707940 -759.912120775359 -0.029705067420 -757.350707684978 2.561413090381 -759.918022285236 -2.567314600258 -758.157853304088 1.760168981149 -760.197376681495 -2.039523377408 -760.162578363660 0.034798317836 -760.118477967194 0.044100396465 -760.241215381737 -0.122737414542 -760.244753943712 -0.003538561975 -760.245229675781 -0.000475732069 -760.245237948316 -0.000008272536 -760.245319867405 -0.000081919089 -760.245317033963 0.000002833442 -760.245320243136 -0.000003209173 -760.245320397072 -0.000000153936 -760.245320548015 -0.000000150942 -760.245320562957 -0.000000014942 -760.245320566111 -0.000000003154 -760.245320566152 -0.000000000041 -760.245320566168 -0.000000000016 -760.245320566 21 7.566244810272e+02 -3.909707514677e+03 1.323732481221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121608. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.20D-15 1.19D-09 XBig12= 1.03D+03 2.80D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 6.72D+02 1.05D+01. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 1.96D+00 2.28D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 1.13D-03 4.91D-03. 70 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 1.47D-07 3.30D-05. 13 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 1.80D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 2.49D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.150 3.610 154.320 -1.270 -2.535 84.171 592.146 27.855 337.850 -1.595 -7.614 208.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1479.100S 2017-07-22T00:32:22.000+02:00 -18.82014 -18.81950 -14.22245 -14.01175 -9.98243 -9.96744 -9.94912 -9.94648 -9.93736 -9.93685 -9.93063 -9.93051 -9.92638 -9.92498 -9.92406 -9.92376 -9.92289 -1.12638 -0.97071 -0.87932 -0.81105 -0.77517 -0.74437 -0.72249 -0.69477 -0.68749 -0.65438 -0.59376 -0.58544 -0.56840 -0.55699 -0.51921 -0.50355 -0.49092 -0.47038 -0.45866 -0.45192 -0.45020 -0.42861 -0.41761 -0.40912 -0.39897 -0.39030 -0.38638 -0.37570 -0.35975 -0.35180 -0.33949 -0.32875 -0.31993 -0.30757 -0.28724 -0.27338 -0.26560 -0.26139 -0.25042 -0.24377 -0.21752 -0.21458 -0.14477 -0.11015 -0.07023 -0.05449 -0.04771 -0.00299 0.04825 0.07703 0.08165 0.08977 0.09564 0.10369 0.11800 0.11975 0.12073 0.12660 0.13338 0.15051 0.15679 0.17122 0.17968 0.18520 0.19730 0.20287 0.21554 0.21843 0.22152 0.22807 0.23775 0.24937 0.25979 0.26278 0.27468 0.28331 0.29051 0.30427 0.31280 0.31653 0.32355 0.32827 0.33263 0.33606 0.34349 0.34762 0.35860 0.36254 0.37147 0.37566 0.37793 0.38069 0.38599 0.39201 0.40253 0.40360 0.42046 0.42829 0.43433 0.43936 0.45794 0.46064 0.46940 0.48472 0.49943 0.52441 0.53570 0.54922 0.57314 0.57717 0.58136 0.59037 0.59713 0.60030 0.60802 0.61901 0.63465 0.64820 0.66956 0.68348 0.69223 0.70166 0.71575 0.72372 0.73728 0.75550 0.78945 0.81435 0.84584 0.85648 0.87660 0.89410 0.90852 0.93387 0.93817 0.95369 0.97052 1.00445 1.01086 1.03306 1.06632 1.10166 1.12411 1.14400 1.17657 1.19820 1.25963 1.27442 1.30988 1.33964 1.34993 1.44587 1.46951 1.49239 1.66418 1.67320 22.24716 22.39322 22.45572 22.50942 22.53581 22.54685 22.59830 22.61112 22.66090 22.67820 22.71509 22.74034 22.76453 31.30465 31.53231 41.48067 41.50612 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.170615 -0.175208 -0.042841 -0.067399 0.344347 0.314406 -0.370887 -0.371003 -0.353763 0.183612 -0.232382 -0.228246 -0.235281 -0.297322 -0.188085 -0.177457 -0.369859 0.266576 0.238351 0.249655 0.233512 0.233809 0.254887 0.236034 0.244161 0.235725 0.245271 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 N N C C C C C C C C C C C C C -0.170615 -0.175208 -0.042841 -0.067399 0.344347 0.314406 -0.104311 -0.132652 -0.104108 0.183612 0.001131 0.005563 0.000754 -0.042435 0.056076 0.058267 -0.124588 0.00000 -7.22547901e-02 -6.63032598e-01 1.48543414e-01 3.14150234e+02 3.60980621e+00 1.54319753e+02 -1.27042754e+00 -2.53507770e+00 8.41711850e+01 -5.0704 0.0008 0.0009 0.0010 1.6229 5.3247 24.9220 32.0214 44.7153 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7116 31.9290 44.6973 55.3989 81.7814 139.4362 149.2395 198.4360 249.0292 279.3199 307.9910 325.6545 399.1388 404.2997 462.8627 518.6303 526.7551 568.0315 613.4748 621.7088 643.2430 669.7967 692.3260 707.5492 738.4899 771.6024 780.2045 793.3187 836.1539 846.7202 894.3768 903.2200 924.9208 946.6276 956.0692 961.2319 977.9160 987.8280 999.6320 1000.9308 1031.9780 1043.2694 1094.6354 1095.2946 1177.2645 1178.3403 1202.9036 1207.9704 1231.1273 1268.4072 1283.9220 1311.9143 1333.3168 1336.1482 1374.5462 1381.0872 1413.9699 1438.4080 1450.9429 1486.0651 1560.9820 1574.3525 1582.0433 1608.7755 1638.6540 3130.8097 3132.4341 3138.1183 3140.6561 3147.7711 3150.4614 3158.8707 3170.5110 3172.2218 3189.9361 8.0964 3.9873 6.6638 5.1909 5.7673 7.4324 6.1882 5.4183 5.7191 6.6772 4.4867 5.8419 2.8015 3.4981 3.5688 2.9479 7.7936 7.8527 6.6499 7.1427 6.5147 4.8447 1.8884 7.1767 1.9104 1.7806 2.4349 4.8283 3.9405 1.3578 1.2914 1.4779 1.4789 4.6804 6.8357 1.4705 1.4329 5.3570 1.3299 1.3542 2.1493 2.4532 1.6260 1.7209 1.1373 1.0923 1.5371 1.4929 5.1591 3.6341 2.2424 2.0828 1.4169 2.2431 11.7667 6.2028 1.8897 2.3179 2.2528 2.2235 4.9705 5.3663 5.6101 5.8504 8.7276 1.0888 1.0851 1.0882 1.0877 1.0902 1.0922 1.0965 1.0979 1.1017 1.0966 0.0029 0.0024 0.0078 0.0094 0.0227 0.0851 0.0812 0.1257 0.2090 0.3069 0.2508 0.3650 0.2630 0.3369 0.4505 0.4672 1.2741 1.4928 1.4745 1.6266 1.5882 1.2806 0.5333 2.1169 0.6138 0.6246 0.8733 1.7904 1.6232 0.5735 0.6086 0.7103 0.7454 2.4711 3.6814 0.8005 0.8074 3.0799 0.7830 0.7993 1.3486 1.5732 1.1479 1.2164 0.9287 0.8936 1.3104 1.2835 4.6071 3.4448 2.1779 2.1121 1.4841 2.3594 13.0986 6.9707 2.2260 2.8256 2.7943 2.8931 7.1359 7.8366 8.2729 8.9212 13.8076 6.2883 6.2731 6.3138 6.3213 6.3644 6.3870 6.4462 6.5023 6.5320 6.5743 1.2430 0.3164 1.8878 0.7122 1.7388 3.1652 1.4776 0.5697 0.6928 0.3788 0.2325 0.8245 0.1402 4.0385 1.0262 16.7098 20.6150 18.0627 0.2131 1.0122 14.4080 1.7161 38.3377 8.1845 30.2324 24.6973 50.6821 18.5608 1.0198 0.0601 3.8105 16.6347 0.9686 1.2427 3.5524 0.9645 0.4337 1.1481 0.0050 0.2545 4.9606 3.5439 8.8763 5.1602 1.5597 0.9434 0.3364 5.6244 40.9875 25.3755 5.7023 2.0184 5.8352 4.3961 160.9240 0.6040 9.7694 15.1099 46.4769 22.6531 14.2007 41.3463 3.9439 0.0203 21.1143 21.5261 3.0725 5.8105 13.2417 10.2033 7.1262 22.7554 30.8443 23.3565 5.2155 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.39 0.16 0.10 -0.32 -0.06 0.12 0.03 0.05 0.08 0.03 -0.04 0.17 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 0.06 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.08 -0.01 0.03 0.00 -0.03 -0.02 -0.03 0.01 -0.06 -0.11 -0.02 -0.06 -0.09 -0.05 0.05 -0.19 -0.05 -0.01 -0.19 -0.01 -0.08 0.00 0.03 -0.10 0.17 0.00 0.06 -0.02 -0.03 0.05 0.04 0.03 -0.02 -0.10 -0.05 -0.02 -0.01 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