Gaussian 09 GINC-KIMIK2073 CBGUSER 000208643 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.1799999999999 0 1 AuxInfo=1/0/N:19,18,17,16,14,15,12,11,13,7,10,8,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:30O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3s4;s2;;s3s7;s1s2s7;s4s6;s8;s7;s11;s6;s12s13;s10;s14;s16s17;s13;s3;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-659.inp" -scrdir="/scratch/" chk=000208643.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 6 6 7 7 7 8 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 9 5 6 9 5 8 20 5 10 10 14 8 9 12 11 16 13 21 15 22 15 19 17 23 24 18 25 18 26 27 28 29 30 1.2098 1.4459 1.4278 1.4387 1.4024 1.4069 1.0215 1.3424 1.4244 1.44 1.3952 1.4163 1.47 1.4144 1.4134 1.3998 1.3936 1.0872 1.3824 1.0965 1.4171 1.4907 1.3933 1.0905 1.0883 1.3928 1.0882 1.411 1.0898 1.0899 1.1015 1.0984 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 6 5 5 8 5 2 2 3 2 2 10 8 8 9 3 3 7 1 1 2 4 4 6 8 8 13 7 7 15 11 11 15 6 6 17 12 12 13 10 10 18 14 14 18 16 16 17 13 13 13 28 28 29 2 2 2 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 18 18 18 19 19 19 19 19 19 6 9 9 8 20 20 10 3 4 4 10 14 14 9 12 12 7 11 11 2 7 7 6 16 16 13 21 21 15 22 22 15 19 19 17 23 23 13 24 24 18 25 25 18 26 26 17 27 27 28 29 30 29 30 30 104.7487 124.5043 130.747 120.2661 118.0737 121.6601 104.9641 118.7466 113.691 127.5624 106.0897 131.7988 122.1115 123.2759 118.4391 118.285 120.4402 118.8263 120.7335 119.6847 127.5484 112.7668 110.5065 129.6395 119.854 119.539 120.2192 120.2418 120.9452 118.2078 120.847 120.067 120.6696 119.2633 116.7713 120.6959 122.5328 120.2761 120.2274 119.4964 117.684 120.2497 122.0663 121.708 119.3458 118.9461 121.8712 119.3552 118.7736 111.2705 113.35 111.2692 106.9158 106.7587 106.9166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 9 9 5 5 9 9 5 5 6 6 8 8 20 20 5 5 20 20 10 10 5 5 2 2 14 14 2 2 10 10 9 9 12 12 8 8 12 12 8 8 9 9 3 3 7 7 4 4 6 6 8 8 21 21 7 7 22 22 11 11 19 19 11 11 11 15 15 15 6 6 23 23 10 10 25 25 14 14 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 6 6 6 6 9 9 9 9 5 5 5 5 8 8 8 8 5 5 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 3 4 3 4 10 14 10 14 1 7 1 7 2 4 2 4 7 11 7 11 2 3 6 16 4 16 4 16 17 23 17 23 3 11 3 11 1 2 1 2 15 22 15 22 13 21 13 21 18 25 18 25 15 19 15 19 13 24 13 24 12 24 12 24 28 29 30 28 29 30 18 26 18 26 17 27 17 27 16 27 16 27 -179.9978 0.0003 0.0022 -179.9997 -0.0001 179.9998 179.9998 -0.0002 179.9999 -0.0002 0.0 179.9999 -0.0048 179.9975 -179.9902 0.012 0.0053 -179.9971 179.9902 -0.0122 -0.0003 179.9976 0.0002 -179.9999 0.0 -180.0 -180.0 0.0001 180.0 0.0 -0.0001 180.0 -0.0032 179.9992 179.9967 -0.0009 -179.9995 0.0006 0.0006 -179.9993 0.0 -179.9994 179.9999 0.0005 -179.9959 0.0034 0.0017 -179.9989 -180.0 0.0001 -0.0001 180.0 -0.0016 179.999 179.999 -0.0004 0.0001 -179.9999 179.9995 -0.0005 0.0007 -179.9993 -179.9999 0.0001 -120.5779 -0.0374 120.5031 59.4227 179.9632 -59.4963 0.0 -180.0 180.0 0.0 0.0 -179.9999 180.0 0.0 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48637 LenC2= 8193 LenP2D= 27233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.89D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00889 0.01171 0.01211 0.01361 0.01468 0.01546 0.01575 0.01629 0.01662 0.01704 0.01735 0.01751 0.01821 0.01845 0.01977 0.02027 0.02033 0.02076 0.02078 0.02078 0.02102 0.02141 0.02153 0.02163 0.02165 0.07166 0.07343 0.15656 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16018 0.16215 0.20299 0.22009 0.22434 0.22766 0.23455 0.23859 0.24556 0.24730 0.25000 0.25000 0.25033 0.25208 0.28704 0.30899 0.33518 0.33541 0.33851 0.33915 0.34068 0.34204 0.34765 0.34829 0.34856 0.35013 0.35024 0.35181 0.35549 0.37368 0.39185 0.39969 0.40831 0.42318 0.42445 0.42531 0.42575 0.43178 0.43406 0.44134 0.44685 0.45424 0.45889 0.46563 0.47056 0.49519 0.55112 0.81369 RFO step: Lambda=-2.81010826D-06. 1 2 0.00063413 0.00000029 0.00000013 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.38696 2.68620 2.68442 2.69368 2.60776 2.64592 1.92889 2.51931 2.69006 2.71519 2.65822 2.70350 2.79606 2.68301 2.68327 2.66463 2.66126 2.07309 2.64621 2.06912 2.70133 2.86617 2.67219 2.06325 2.07050 2.67010 2.06698 2.68977 2.06989 2.07037 2.09005 2.08428 2.09008 1.84252 2.18231 2.25835 2.12989 2.03873 2.11456 1.81447 2.06743 1.99698 2.21877 1.83146 2.30678 2.14494 2.12749 2.07130 2.08439 2.08205 2.10527 2.09586 2.11510 2.19088 1.97720 1.93935 2.25223 2.09161 2.10802 2.08426 2.09091 2.11054 2.05005 2.12259 2.07561 2.11112 2.09646 2.03078 2.11669 2.13572 2.10505 2.09583 2.08231 2.05601 2.10068 2.12650 2.12169 2.07919 2.08231 2.12134 2.08286 2.07898 1.93613 1.95359 1.93610 1.88394 1.86682 1.88395 3.14152 -0.00010 -0.00002 3.14155 0.00005 -3.14140 3.14158 0.00013 -3.14153 -0.00003 0.00013 -3.14155 0.00003 -3.14154 3.14148 -0.00008 0.00002 -3.14158 -3.14143 0.00015 0.00010 -3.14152 -0.00006 3.14141 0.00000 -3.14148 3.14147 -0.00001 3.14140 -0.00024 -0.00003 3.14152 -0.00007 3.14153 3.14154 -0.00005 3.14157 0.00007 -0.00004 -3.14153 0.00007 -3.14147 -3.14151 0.00014 3.14157 0.00000 -0.00003 3.14158 -3.14140 0.00013 0.00006 -3.14159 0.00009 -3.14153 -3.14153 0.00004 -0.00001 -3.14152 3.14152 0.00002 -0.00007 3.14144 3.14155 -0.00013 -2.10667 -0.00119 2.10428 1.03490 3.14037 -1.03734 0.00002 -3.14157 -3.14152 0.00007 -0.00007 3.14157 3.14158 0.00004 0.00003 3.14157 -3.14156 -0.00002 -0.00002 0.00045 0.00046 -0.00041 0.00038 0.00024 -0.00007 0.00016 0.00022 -0.00005 -0.00014 -0.00002 0.00002 -0.00010 0.00001 0.00003 0.00011 -0.00013 0.00010 0.00000 -0.00026 -0.00002 0.00005 -0.00001 -0.00006 -0.00002 -0.00005 -0.00021 -0.00003 0.00000 -0.00003 -0.00003 -0.00003 -0.00009 -0.00016 0.00025 -0.00014 0.00006 0.00008 0.00025 0.00004 -0.00019 0.00015 0.00015 -0.00006 -0.00009 0.00004 -0.00010 0.00006 -0.00002 -0.00007 0.00009 -0.00006 -0.00017 0.00023 -0.00011 0.00014 -0.00002 -0.00010 0.00012 -0.00002 0.00007 -0.00004 -0.00004 0.00006 -0.00003 -0.00003 0.00012 -0.00014 0.00002 -0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00003 -0.00004 0.00005 -0.00001 -0.00004 0.00004 -0.00001 0.00005 0.00013 0.00005 -0.00010 -0.00005 -0.00010 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 -0.00002 0.00003 -0.00042 0.00001 -0.00002 0.00002 0.00004 0.00000 0.00004 -0.00006 0.00011 -0.00012 -0.00010 -0.00009 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00010 0.00005 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00008 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 0.00005 0.00002 -0.00002 0.00000 -0.00014 -0.00003 0.00011 -0.00008 -0.00007 0.00001 0.00006 -0.00015 0.00004 0.00011 -0.00003 0.00009 -0.00006 0.00000 -0.00022 0.00022 0.00011 -0.00008 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-0.00021 -0.00028 -0.00002 0.00002 -0.00024 0.00007 0.00010 0.00029 -0.00035 0.00023 0.00000 -0.00060 0.00000 0.00016 -0.00002 -0.00015 0.00001 -0.00012 -0.00045 -0.00006 0.00000 -0.00007 -0.00009 -0.00007 -0.00025 -0.00068 0.00093 -0.00037 0.00011 0.00025 0.00098 0.00028 -0.00072 0.00044 0.00056 -0.00021 -0.00035 0.00004 -0.00037 0.00034 -0.00008 -0.00029 0.00037 -0.00015 -0.00066 0.00081 -0.00057 0.00063 -0.00006 -0.00038 0.00064 -0.00026 0.00029 -0.00016 -0.00012 0.00022 -0.00012 -0.00010 0.00051 -0.00076 0.00025 -0.00012 0.00003 0.00010 0.00028 -0.00012 -0.00017 -0.00020 0.00031 -0.00010 -0.00018 0.00024 -0.00007 0.00032 0.00077 0.00031 -0.00061 -0.00026 -0.00062 0.00001 0.00010 -0.00005 0.00004 -0.00005 -0.00006 0.00001 0.00001 -0.00014 0.00010 -0.00021 0.00003 -0.00001 -0.00011 0.00002 -0.00008 0.00000 0.00004 -0.00003 0.00001 -0.00010 0.00000 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00002 0.00004 0.00000 0.00015 -0.00011 0.00017 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-0.00008 -0.00018 -0.00018 0.00026 -0.00008 -0.00014 0.00021 -0.00007 0.00026 0.00070 0.00025 -0.00054 -0.00021 -0.00055 0.00001 0.00010 -0.00005 0.00004 -0.00005 -0.00005 0.00001 0.00001 -0.00013 0.00010 -0.00020 0.00003 -0.00001 -0.00011 0.00002 -0.00008 0.00000 0.00004 -0.00003 0.00001 -0.00010 0.00000 0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00002 0.00004 0.00000 0.00014 -0.00010 0.00016 -0.00008 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00020 -0.00023 -0.00027 -0.00019 -0.00022 -0.00026 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 2.38736 2.68739 2.68557 2.69214 2.60864 2.64647 1.92875 2.51964 2.69055 2.71502 2.65788 2.70359 2.79597 2.68267 2.68325 2.66467 2.66155 2.07272 2.64643 2.06912 2.70063 2.86622 2.67231 2.06321 2.07034 2.67009 2.06683 2.68923 2.06981 2.07035 2.08994 2.08414 2.08997 1.84225 2.18161 2.25933 2.12954 2.03883 2.11482 1.81531 2.06768 1.99638 2.21913 1.83195 2.30658 2.14465 2.12738 2.07097 2.08484 2.08194 2.10507 2.09618 2.11495 2.19000 1.97824 1.93889 2.25278 2.09152 2.10763 2.08492 2.09063 2.11079 2.04987 2.12252 2.07585 2.11095 2.09638 2.03123 2.11597 2.13598 2.10494 2.09583 2.08242 2.05626 2.10060 2.12632 2.12151 2.07945 2.08223 2.12120 2.08307 2.07891 1.93640 1.95429 1.93635 1.88340 1.86661 1.88340 3.14153 0.00000 -0.00007 3.14159 0.00000 -3.14145 -3.14159 0.00014 3.14152 0.00007 -0.00007 -3.14152 0.00002 3.14154 3.14150 -0.00017 0.00002 -3.14155 -3.14146 0.00016 0.00000 -3.14152 0.00000 3.14147 0.00000 -3.14148 3.14147 -0.00001 3.14140 -0.00023 -0.00004 3.14152 -0.00001 3.14156 3.14158 -0.00004 -3.14147 -0.00003 0.00013 3.14157 0.00006 -3.14147 -3.14154 0.00012 3.14153 -0.00002 -0.00003 -3.14158 -3.14139 0.00013 0.00006 3.14159 0.00009 -3.14152 -3.14154 0.00004 0.00000 -3.14151 3.14152 0.00001 -0.00007 3.14144 3.14153 -0.00014 -2.10687 -0.00142 2.10400 1.03471 3.14016 -1.03760 0.00002 -3.14156 -3.14153 0.00007 -0.00007 3.14156 3.14159 0.00004 0.00003 3.14158 -3.14157 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000097 0.002752 0.000634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.523698e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 6 6 7 7 7 8 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 9 5 6 9 5 8 20 5 10 10 14 8 9 12 11 16 13 21 15 22 15 19 17 23 24 18 25 18 26 27 28 29 30 1.2631 1.4215 1.4205 1.4254 1.38 1.4002 1.0207 1.3332 1.4235 1.4368 1.4067 1.4306 1.4796 1.4198 1.4199 1.4101 1.4083 1.097 1.4003 1.0949 1.4295 1.5167 1.4141 1.0918 1.0957 1.413 1.0938 1.4234 1.0953 1.0956 1.106 1.103 1.106 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 6 5 5 8 5 2 2 3 2 2 10 8 8 9 3 3 7 1 1 2 4 4 6 8 8 13 7 7 15 11 11 15 6 6 17 12 12 13 10 10 18 14 14 18 16 16 17 13 13 13 28 28 29 2 2 2 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 18 18 18 19 19 19 19 19 19 6 9 9 8 20 20 10 3 4 4 10 14 14 9 12 12 7 11 11 2 7 7 6 16 16 13 21 21 15 22 22 15 19 19 17 23 23 13 24 24 18 25 25 18 26 26 17 27 27 28 29 30 29 30 30 105.5688 125.0372 129.394 122.0336 116.8108 121.1556 103.9612 118.4549 114.4187 127.1264 104.935 132.1687 122.8963 121.8961 118.6769 119.427 119.2928 120.6232 120.084 121.1862 125.5283 113.2855 111.1163 129.0433 119.8404 120.7804 119.4192 119.8004 120.9248 117.4595 121.6157 118.9235 120.9583 120.1182 116.3553 121.2771 122.3676 120.6104 120.082 119.3076 117.8004 120.36 121.8396 121.5638 119.1286 119.3076 121.5438 119.3392 119.117 110.9322 111.9323 110.9301 107.9418 106.9607 107.9426 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 9 9 5 5 9 9 5 5 6 6 8 8 20 20 5 5 20 20 10 10 5 5 2 2 14 14 2 2 10 10 9 9 12 12 8 8 12 12 8 8 9 9 3 3 7 7 4 4 6 6 8 8 21 21 7 7 22 22 11 11 19 19 11 11 11 15 15 15 6 6 23 23 10 10 25 25 14 14 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 6 6 6 6 9 9 9 9 5 5 5 5 8 8 8 8 5 5 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 3 4 3 4 10 14 10 14 1 7 1 7 2 4 2 4 7 11 7 11 2 3 6 16 4 16 4 16 17 23 17 23 3 11 3 11 1 2 1 2 15 22 15 22 13 21 13 21 18 25 18 25 15 19 15 19 13 24 13 24 12 24 12 24 28 29 30 28 29 30 18 26 18 26 17 27 17 27 16 27 16 179.9957 -0.0056 -0.0011 179.9976 0.003 -179.989 -180.0004 0.0076 180.0035 -0.0016 0.0075 -179.9976 0.0015 180.003 179.9937 -0.0048 0.001 -179.9996 -179.9909 0.0086 0.0056 -179.9959 -0.0034 179.9896 0.0002 -179.9936 179.9931 -0.0008 179.9892 -0.0137 -0.0015 179.9956 -0.0039 179.9966 179.9969 -0.0026 -180.0013 0.0041 -0.0021 180.0033 0.004 -179.9928 -179.9952 0.0079 179.9985 0.0001 -0.002 -180.0004 -179.9891 0.0077 0.0035 180.0002 0.0052 -179.9962 -179.9964 0.0022 -0.0009 -179.9957 179.9959 0.0011 -0.0038 179.9911 179.9976 -0.0075 -120.7034 -0.0684 120.5661 59.2952 179.9302 -59.4353 0.0009 -179.9989 -179.9961 0.0041 -0.0041 179.9989 179.9992 0.0022 0.0019 179.9989 -179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:19,18,17,16,14,15,12,11,13,7,10,8,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:30O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3s4;s2;;s3s7;s1s2s7;s4s6;s8;s7;s11;s6;s12s13;s10;s14;s16s17;s13;s3;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292920 0.000000 4.143455 2.451083 0.000000 4.625729 2.335033 2.462550 0.000000 3.631943 1.445890 1.402418 1.342393 0.000000 2.969948 1.427811 3.603254 2.353642 2.276045 0.000000 2.406687 2.422266 2.450384 4.165935 2.831329 3.818410 0.000000 3.674241 2.807403 1.406918 3.712034 2.436213 4.202537 1.416295 0.000000 1.209840 1.438683 2.935662 3.697684 2.552864 2.605772 1.469959 2.539926 0.000000 4.316352 2.291737 3.573338 1.424359 2.195052 1.440049 4.628147 4.584601 3.710686 0.000000 4.863809 4.220757 2.427874 4.888185 3.716627 5.611152 2.459572 1.413373 3.827001 5.906657 0.000000 2.891711 3.726825 3.726977 5.580332 4.245038 5.051780 1.414405 2.431953 2.476233 5.990123 2.812316 0.000000 5.098416 5.059660 3.701308 6.117853 4.861104 6.487156 2.824219 2.425235 4.293301 7.000069 1.393566 2.427902 0.000000 3.126809 2.576992 4.941214 3.676374 3.657317 1.395232 4.712330 5.368790 3.297190 2.481223 6.779687 5.745689 7.506237 0.000000 4.272827 4.855810 4.207212 6.404760 5.070212 6.246402 2.433622 2.800381 3.756797 7.030797 2.434980 1.382417 1.417125 7.053339 0.000000 5.423701 3.619496 4.915404 2.555795 3.568822 2.457636 6.003958 5.979323 4.989724 1.399782 7.285346 7.344356 8.397836 2.878689 8.418567 0.000000 4.512235 3.765140 5.945469 4.195081 4.570750 2.374724 6.040813 6.567172 4.660655 2.788418 7.978897 7.124275 8.798039 1.393326 8.415248 2.450695 0.000000 5.475037 4.163144 5.933611 3.763641 4.534938 2.763745 6.577217 6.819520 5.346415 2.389715 8.193131 7.809908 9.183286 2.449234 9.008240 1.392775 1.410968 0.000000 6.558800 6.521005 4.934416 7.394631 6.201624 7.945521 4.314663 3.799478 5.783249 8.377506 2.506666 3.781912 1.490669 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0.98137 0.96525 1.12504 0.17161 0.10257 0.43934 1.15905 0.83122 0.81767 0.74964 0.95671 0.99481 1.18595 0.08948 0.17533 0.45827 1.15977 0.83032 0.88125 0.77481 0.88166 1.11341 0.92107 -0.08960 0.28474 0.31240 1.17437 0.81425 0.77743 0.24060 0.87367 0.81172 0.85381 -0.03000 0.22199 0.19218 1.17431 0.81393 0.76090 0.29779 0.79090 0.96123 0.84958 -0.08929 -0.11943 0.21662 1.17420 0.81387 0.74416 0.47604 0.91070 0.90388 0.84884 -0.01352 -0.17005 0.25292 1.17436 0.81387 0.76513 0.31133 0.89058 0.89471 0.79827 -0.08674 -0.17297 0.18733 1.17444 0.81382 0.79012 0.19116 0.90466 0.86010 0.76407 0.14189 0.09726 0.15518 1.17435 0.81392 0.76245 0.39102 0.92270 0.85460 0.81808 -0.09743 0.10389 0.22526 1.17427 0.81402 0.74340 0.55439 0.90623 0.93744 0.81485 0.18547 0.25985 0.26247 1.17437 0.81395 0.75498 0.55988 0.92833 0.95953 0.73133 0.00953 0.16666 0.21467 1.17442 0.81398 0.76508 0.35390 0.92088 0.92774 0.73327 -0.15645 -0.26314 0.19791 1.17432 0.81405 0.75108 0.53849 0.92242 0.94720 0.77205 0.03436 0.17554 0.22826 1.17432 0.81404 0.74706 0.55843 0.94039 0.91780 0.78569 0.15456 0.05674 0.24600 1.17433 0.81408 0.75102 0.54216 0.91422 0.95226 0.77450 0.06013 0.13182 0.23659 1.17437 0.81413 0.75335 0.52308 0.92358 0.92982 0.77027 0.02468 0.05595 0.25201 1.17438 0.81414 0.75516 0.51509 0.94323 0.91373 0.76378 0.15236 -0.05446 0.24889 1.17415 0.81430 0.72385 0.73061 0.88849 0.93424 0.93103 0.15219 0.24740 0.22743 0.48589 0.17335 0.51860 0.23323 0.50983 0.22127 0.51064 0.20191 0.51785 0.23773 0.51551 0.22993 0.51792 0.25247 0.51856 0.25150 0.50830 0.25237 0.51337 0.25739 0.50830 0.25235 4.4196 -1.7778 -0.0338 4.7639 -83.4937 -108.5636 -114.2061 -6.7475 -0.0995 0.1227 18.5941 -6.4758 -12.1183 -6.7475 -0.0995 0.1227 26.6395 -15.3864 0.1595 17.5177 4.9914 0.1848 0.5658 1.3985 -0.3826 0.4174 -5584.4030 -1164.9290 -127.7928 28.9438 -3.4657 -31.3088 -11.3043 -6.3960 -13.5737 -1159.6827 -1199.7727 -232.1221 0.9798 -3.2649 12.0276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:19,18,17,16,14,15,12,11,13,7,10,8,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:30O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3s4;s2;;s3s7;s1s2s7;s4s6;s8;s7;s11;s6;s12s13;s10;s14;s16s17;s13;s3;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343508 0.000000 4.159671 2.407105 0.000000 4.656713 2.316191 2.429495 0.000000 3.663611 1.421473 1.379966 1.333162 0.000000 2.981098 1.420532 3.566204 2.358934 2.263275 0.000000 2.440665 2.426646 2.442803 4.160181 2.833155 3.809898 0.000000 3.721201 2.800623 1.400162 3.692040 2.431969 4.192379 1.430628 0.000000 1.263127 1.425433 2.897701 3.668613 2.525664 2.572925 1.479613 2.544185 0.000000 4.327656 2.265923 3.529398 1.423520 2.172434 1.436817 4.612300 4.560692 3.669470 0.000000 4.908253 4.220543 2.449917 4.878590 3.724757 5.608449 2.469700 1.419923 3.837365 5.892711 0.000000 2.918649 3.740726 3.729359 5.579966 4.252249 5.049607 1.419785 2.451917 2.503853 5.980659 2.823755 0.000000 5.161934 5.088664 3.738397 6.130726 4.890600 6.509159 2.857877 2.458877 4.337257 7.009863 1.408281 2.458221 0.000000 3.111748 2.584475 4.912999 3.695839 3.655109 1.406671 4.704177 5.366162 3.270036 2.497719 6.782636 5.740426 7.531814 0.000000 4.317989 4.879883 4.226584 6.412324 5.089258 6.258474 2.453598 2.826455 3.796850 7.032853 2.444161 1.400316 1.429482 7.065279 0.000000 5.439529 3.606964 4.880740 2.558018 3.555513 2.463522 5.999145 5.964768 4.960370 1.410064 7.279975 7.346261 8.417304 2.902739 8.431894 0.000000 4.516628 3.782931 5.930828 4.222962 4.579707 2.396743 6.051664 6.579302 4.651321 2.815442 7.998096 7.139293 8.841568 1.414062 8.446900 2.475212 0.000000 5.491852 4.173072 5.917608 3.787334 4.541011 2.783998 6.589193 6.827224 5.334412 2.417265 8.209499 7.827653 9.224688 2.476417 9.040578 1.412956 1.423363 0.000000 6.649582 6.572301 4.995562 7.424409 6.251643 7.990539 4.374507 3.853730 5.853737 8.407131 2.545821 3.842749 1.516713 9.041970 2.553369 9.804735 10.340195 10.675399 0.000000 5.178913 3.317735 1.020726 2.649385 2.053496 4.316120 3.377425 2.116873 3.917675 3.974773 2.674334 4.562962 4.075072 5.707748 4.838483 5.207162 6.597000 6.390552 5.111805 0.000000 5.866018 4.853166 2.683614 5.019189 4.061447 6.165067 3.460033 2.179432 4.720275 6.208774 1.097030 3.920772 2.173091 7.436821 3.442236 7.538872 8.557704 8.601174 2.755849 2.472389 0.000000 2.572423 4.072219 4.595205 6.162607 4.876825 5.213320 2.156006 3.431712 2.670535 6.333919 3.918396 1.094934 3.461091 5.643100 2.183412 7.629199 7.056714 7.919671 4.734955 5.500949 5.015351 0.000000 2.546607 2.929596 5.336347 4.540901 4.229851 2.183014 4.597671 5.517641 3.118904 3.487360 6.894250 5.408299 7.453375 1.091824 6.790558 3.994488 2.201070 3.476435 8.968893 6.232041 7.672776 5.113646 0.000000 4.983698 5.858686 5.322245 7.488843 6.160894 7.201994 3.445223 3.922109 4.670843 8.055717 3.434189 2.167818 2.185687 7.902507 1.095662 9.444334 9.304767 9.984493 2.750079 5.919289 4.344813 2.523538 7.518868 0.000000 6.436777 4.442613 5.293272 2.864165 4.086990 3.459404 6.747551 6.514782 5.846530 2.178017 7.741107 8.136023 8.969717 3.996527 9.130678 1.093800 3.473817 2.196240 10.286642 5.419029 7.854627 8.511936 5.088251 10.176413 0.000000 5.057519 4.721695 6.959245 5.317770 5.627718 3.395583 6.865465 7.519054 5.413911 3.910494 8.938201 7.842666 9.700322 2.169614 9.194162 3.456258 1.095337 2.179917 11.211263 7.661144 9.552028 7.629941 2.531983 9.987286 4.366936 0.000000 6.533150 5.267014 6.940933 4.709454 5.573811 3.879333 7.684622 7.898060 6.424128 3.413076 9.269299 8.920315 10.307686 3.456331 10.136157 2.171121 2.178049 1.095592 11.750147 7.349789 9.621741 8.992708 4.369497 11.078675 2.526931 2.492638 0.000000 7.029510 7.126854 5.672473 8.076006 6.886663 8.538159 4.876249 4.498577 6.326326 9.014594 3.278651 4.188676 2.173083 9.534694 2.864261 10.412130 10.852932 11.241151 1.106009 5.824318 3.528353 4.965521 9.402488 2.794890 10.921000 11.692212 12.319383 0.000000 7.291496 6.875948 4.985600 7.384610 6.329266 8.267904 4.902288 4.077014 6.362849 8.500968 2.659526 4.640300 2.183250 9.424884 3.479515 9.865872 10.656301 10.850036 1.102951 4.877735 2.405473 5.618698 9.471334 3.823791 10.237238 11.586886 11.899212 1.786428 0.000000 7.029749 7.126397 5.671517 8.075021 6.885837 8.537650 4.876195 4.497955 6.326249 9.013788 3.277853 4.189274 2.173067 9.534342 2.865173 10.411242 10.852429 11.240406 1.106022 5.823113 3.527061 4.966453 9.402381 2.796640 10.919950 11.691798 12.318579 1.777705 1.786446 0.000000 1.1949422 0.2126583 0.1807358 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 9316 NPrTT= 48637 LenC2= 8184 LenP2D= 27190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.12D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -816.273154307896 -815.971578430787 0.301575877109 -816.561080007726 -0.589501576939 -816.634900230390 -0.073820222664 -816.649960395883 -0.015060165493 -816.657268959029 -0.007308563146 -816.657746636069 -0.000477677040 -816.657774411882 -0.000027775814 -816.657784273251 -0.000009861368 -816.657786877833 -0.000002604582 -816.657786664238 0.000000213595 -816.657787106431 -0.000000442194 -816.657787152012 -0.000000045580 -816.657787180163 -0.000000028152 -816.657787181370 -0.000000001207 -816.657787181404 -0.000000000033 -816.657787181404 0.000000000000 -816.657787181395 0.000000000009 -816.657787181 18 8.131864786524e+02 -4.502722201158e+03 1.571800456777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73879622e+00 -6.99444565e-01 -1.32912005e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013893313 0.074820653 0.001767244 0.000597750 -0.023036456 -0.000544192 -0.016543378 0.014402135 0.000296421 0.008805196 0.001187886 0.000049646 -0.002234810 0.001037104 0.000017822 0.009918533 -0.006514525 -0.000130049 0.001274505 0.005396307 0.000131731 -0.007289235 -0.017257497 -0.000424800 0.000521367 -0.069436756 -0.001669939 0.019117091 0.004132189 0.000143477 -0.004334164 0.003698813 0.000080528 -0.007593270 0.010220378 0.000227431 0.004318618 -0.001235976 -0.000025536 0.012237359 0.011498307 0.000296335 0.006074503 0.001238623 0.000040092 0.003853242 -0.011897480 -0.000275592 -0.011940062 0.004746756 0.000089425 -0.012538321 0.003918383 0.000060938 0.013805706 -0.004794587 -0.000077913 -0.001382266 0.001449593 0.000038277 0.000637772 -0.005701041 -0.000133161 -0.001504738 -0.001213990 -0.000030165 -0.000317085 0.001471180 0.000034198 0.003957242 0.002679529 0.000077096 -0.001349193 -0.003487194 -0.000085662 -0.002213838 0.003030532 0.000067309 -0.003902016 -0.000628135 -0.000022177 0.001734972 0.001778952 0.002317210 -0.001565172 -0.003389903 -0.000081208 0.001747004 0.001886220 -0.002234787 0.074820653 0.012477204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.665812351009 -816.665820874874 -0.000008523865 -816.665782298635 0.000038576240 -816.665853849524 -0.000071550890 -816.665856221426 -0.000002371902 -816.665856331660 -0.000000110234 -816.665856350471 -0.000000018811 -816.665856350885 -0.000000000414 -816.665856351046 -0.000000000161 -816.665856351034 0.000000000012 -816.665856351 10 8.127373985327e+02 -4.493422797261e+03 1.567377400068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13252 0.85917 0.97417 0.86275 1.30522 1.04808 1.02157 0.42760 0.22614 0.37509 1.15922 0.83091 0.83080 0.73383 0.99007 0.97491 1.12709 0.16636 0.08595 0.43299 1.15903 0.83123 0.81904 0.73622 0.96630 1.00145 1.18452 0.06975 0.17970 0.45182 1.15976 0.83031 0.88155 0.77364 0.88449 1.11105 0.92552 -0.08829 0.27812 0.31019 1.17430 0.81423 0.77871 0.21463 0.88390 0.82342 0.86106 -0.02793 0.23027 0.18597 1.17431 0.81393 0.76033 0.30475 0.78957 0.96013 0.85225 -0.09208 -0.12684 0.21748 1.17424 0.81389 0.74378 0.49165 0.90598 0.89871 0.84096 -0.02777 -0.17068 0.25409 1.17436 0.81389 0.76372 0.31886 0.88781 0.89273 0.79890 -0.09006 -0.15936 0.19016 1.17449 0.81386 0.78662 0.23302 0.89633 0.84769 0.75529 0.14537 0.08620 0.16743 1.17435 0.81392 0.76169 0.40135 0.92073 0.85613 0.81673 -0.10144 0.10220 0.22631 1.17429 0.81404 0.74257 0.56302 0.89950 0.93124 0.81248 0.16999 0.25117 0.26634 1.17439 0.81397 0.75547 0.56643 0.92019 0.95920 0.72812 0.01740 0.16667 0.21503 1.17446 0.81401 0.76357 0.38239 0.90997 0.91913 0.72916 -0.14840 -0.25037 0.20102 1.17436 0.81407 0.75113 0.55225 0.91308 0.94390 0.76641 0.03148 0.17554 0.23044 1.17435 0.81407 0.74678 0.57201 0.93230 0.91201 0.78008 0.15118 0.05237 0.25032 1.17436 0.81410 0.75055 0.55626 0.90775 0.94519 0.76956 0.05718 0.13121 0.24034 1.17440 0.81415 0.75312 0.53668 0.91521 0.92386 0.76535 0.02806 0.05337 0.25663 1.17442 0.81416 0.75502 0.52842 0.93743 0.90552 0.75846 0.14792 -0.04645 0.25262 1.17418 0.81432 0.72322 0.73653 0.87724 0.92977 0.92890 0.15341 0.24270 0.22694 0.48642 0.17001 0.51463 0.24553 0.50946 0.21849 0.50886 0.20063 0.51455 0.24623 0.51314 0.23623 0.51523 0.25827 0.51576 0.25746 0.50644 0.25514 0.51130 0.26165 0.50643 0.25510 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.232304 -0.332136 -0.399066 -0.066360 0.061440 0.346173 0.075169 0.408989 0.093684 0.028015 -0.624641 -0.316877 0.505067 -0.352665 -0.385482 -0.346493 -0.220839 -0.227505 -0.807219 0.343571 0.239844 0.272053 0.290510 0.239223 0.250630 0.226493 0.226778 0.238428 0.227049 0.238470 0.00000 1.71028681e+00 -8.12012280e-01 -1.61509669e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3471 -2.0639 -0.0411 4.8124 -83.0227 -109.2974 -114.5844 -6.6356 -0.0935 0.1135 19.2788 -6.9959 -12.2829 -6.6356 -0.0935 0.1135 28.1404 -17.7914 0.0893 16.7003 5.3196 0.1758 0.7183 0.6188 -0.4078 0.3998 -5587.5328 -1182.8705 -128.7658 31.3338 -3.3180 -27.1741 -11.5271 -6.4336 -13.7743 -1166.5134 -1210.7456 -235.1708 1.0858 -3.1895 12.7849 0 -816.6658564 8.921E-9 1.91E-4 14.3333053,-5.2012922,-9.1320131,-4.9334285,-0.0695502,0.0843622 C01 [X(C15H11N3O1)] 1.7102868 -0.8120123 -0.016151 @ 0.000044003 -0.000004682 -0.000004364 0.000380038 0.001057642 0.000020124 0.000255952 -0.000447702 -0.000011176 0.000021023 0.000096005 -0.000001761 0.000106080 -0.000368005 -0.000002191 -0.000375212 -0.000087081 -0.000002466 -0.000004007 0.000235934 0.000002010 0.000243299 0.000402858 0.000011555 -0.000218951 -0.000595796 -0.000005733 -0.000335761 0.000006926 0.000000477 -0.000121170 -0.000395344 -0.000011760 -0.000122050 -0.000154371 -0.000004994 -0.000020914 0.000385590 0.000008846 -0.000010339 -0.000201179 -0.000003690 0.000246958 -0.000200502 -0.000001695 -0.000021374 0.000095840 0.000003407 -0.000127681 -0.000095398 -0.000003029 0.000032486 0.000112428 0.000003145 -0.000198053 0.000058487 0.000003071 -0.000018910 0.000068990 0.000002535 0.000045601 0.000139619 0.000003799 -0.000000543 0.000000886 -0.000000779 0.000068852 -0.000036031 -0.000001681 -0.000047082 -0.000029772 -0.000001224 0.000014213 0.000042286 0.000001404 -0.000008098 -0.000043213 -0.000001579 0.000001483 0.000021164 0.000000440 0.000030428 -0.000051603 -0.000030265 0.000110454 0.000042530 0.000002749 0.000029276 -0.000056505 0.000024823 238.1799999999999 AuxInfo=1/0/N:19,18,17,16,14,15,12,11,13,7,10,8,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:30O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3s4;s2;;s3s7;s1s2s7;s4s6;s8;s7;s11;s6;s12s13;s10;s14;s16s17;s13;s3;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000208643 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:19,18,17,16,14,15,12,11,13,7,10,8,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:30O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3s4;s2;;s3s7;s1s2s7;s4s6;s8;s7;s11;s6;s12s13;s10;s14;s16s17;s13;s3;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13023.inp" -scrdir="/scratch/" chk=000208643-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 000208643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001046 0.000190 0.002418 0.000886 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.001786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.6421996396 212 500 212 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:19,18,17,16,14,15,12,11,13,7,10,8,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:30O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3s4;s2;;s3s7;s1s2s7;s4s6;s8;s7;s11;s6;s12s13;s10;s14;s16s17;s13;s3;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343508 0.000000 4.159671 2.407105 0.000000 4.656713 2.316191 2.429495 0.000000 3.663610 1.421473 1.379966 1.333162 0.000000 2.981098 1.420532 3.566205 2.358934 2.263275 0.000000 2.440664 2.426646 2.442803 4.160181 2.833155 3.809898 0.000000 3.721201 2.800623 1.400161 3.692039 2.431969 4.192378 1.430629 0.000000 1.263127 1.425433 2.897701 3.668612 2.525663 2.572925 1.479613 2.544185 0.000000 4.327655 2.265922 3.529397 1.423519 2.172433 1.436817 4.612299 4.560691 3.669469 0.000000 4.908253 4.220544 2.449917 4.878589 3.724757 5.608449 2.469700 1.419923 3.837365 5.892711 0.000000 2.918649 3.740726 3.729359 5.579966 4.252249 5.049607 1.419786 2.451918 2.503854 5.980659 2.823756 0.000000 5.161934 5.088664 3.738397 6.130725 4.890600 6.509159 2.857876 2.458877 4.337257 7.009862 1.408281 2.458221 0.000000 3.111748 2.584475 4.912999 3.695839 3.655109 1.406671 4.704177 5.366161 3.270036 2.497719 6.782636 5.740426 7.531813 0.000000 4.317988 4.879883 4.226584 6.412323 5.089258 6.258473 2.453597 2.826455 3.796850 7.032852 2.444161 1.400315 1.429482 7.065278 0.000000 5.439529 3.606963 4.880740 2.558018 3.555512 2.463522 5.999145 5.964767 4.960369 1.410064 7.279974 7.346261 8.417303 2.902739 8.431893 0.000000 4.516628 3.782931 5.930828 4.222962 4.579706 2.396743 6.051663 6.579301 4.651321 2.815442 7.998096 7.139293 8.841567 1.414062 8.446900 2.475212 0.000000 5.491852 4.173072 5.917609 3.787334 4.541011 2.783999 6.589193 6.827224 5.334411 2.417266 8.209499 7.827653 9.224688 2.476418 9.040578 1.412957 1.423363 0.000000 6.649582 6.572301 4.995561 7.424408 6.251643 7.990538 4.374507 3.853730 5.853737 8.407130 2.545821 3.842749 1.516713 9.041969 2.553369 9.804734 10.340195 10.675399 0.000000 5.178912 3.317735 1.020726 2.649385 2.053496 4.316120 3.377425 2.116872 3.917675 3.974772 2.674334 4.562962 4.075072 5.707748 4.838483 5.207161 6.596999 6.390551 5.111805 0.000000 5.866017 4.853166 2.683614 5.019189 4.061447 6.165067 3.460033 2.179431 4.720275 6.208773 1.097029 3.920772 2.173090 7.436821 3.442236 7.538872 8.557703 8.601174 2.755848 2.472389 0.000000 2.572423 4.072219 4.595205 6.162606 4.876825 5.213320 2.156006 3.431713 2.670535 6.333919 3.918397 1.094934 3.461091 5.643100 2.183412 7.629199 7.056714 7.919671 4.734956 5.500949 5.015351 0.000000 2.546607 2.929595 5.336346 4.540901 4.229851 2.183014 4.597671 5.517640 3.118903 3.487360 6.894250 5.408299 7.453374 1.091824 6.790558 3.994488 2.201070 3.476435 8.968893 6.232040 7.672775 5.113646 0.000000 4.983697 5.858686 5.322245 7.488843 6.160894 7.201994 3.445223 3.922109 4.670843 8.055716 3.434190 2.167817 2.185687 7.902507 1.095662 9.444333 9.304766 9.984493 2.750080 5.919289 4.344813 2.523538 7.518867 0.000000 6.436776 4.442612 5.293272 2.864165 4.086989 3.459403 6.747551 6.514781 5.846529 2.178017 7.741106 8.136023 8.969716 3.996527 9.130677 1.093800 3.473816 2.196240 10.286641 5.419029 7.854626 8.511936 5.088251 10.176412 0.000000 5.057519 4.721695 6.959245 5.317770 5.627718 3.395583 6.865465 7.519054 5.413911 3.910494 8.938201 7.842667 9.700321 2.169615 9.194162 3.456258 1.095337 2.179917 11.211262 7.661144 9.552028 7.629941 2.531984 9.987286 4.366936 0.000000 6.533151 5.267014 6.940933 4.709455 5.573811 3.879334 7.684622 7.898060 6.424128 3.413076 9.269300 8.920315 10.307686 3.456332 10.136157 2.171121 2.178050 1.095592 11.750147 7.349788 9.621741 8.992708 4.369498 11.078675 2.526932 2.492638 0.000000 7.029509 7.126854 5.672473 8.076006 6.886662 8.538158 4.876249 4.498577 6.326326 9.014593 3.278650 4.188676 2.173083 9.534693 2.864261 10.412129 10.852932 11.241151 1.106009 5.824318 3.528353 4.965521 9.402487 2.794890 10.920999 11.692212 12.319383 0.000000 7.291496 6.875948 4.985600 7.384610 6.329267 8.267904 4.902288 4.077014 6.362850 8.500968 2.659527 4.640300 2.183251 9.424884 3.479516 9.865872 10.656302 10.850037 1.102951 4.877735 2.405474 5.618699 9.471334 3.823792 10.237238 11.586887 11.899212 1.786428 0.000000 7.029749 7.126397 5.671517 8.075020 6.885838 8.537650 4.876195 4.497955 6.326250 9.013787 3.277853 4.189274 2.173067 9.534341 2.865173 10.411242 10.852429 11.240406 1.106022 5.823113 3.527061 4.966453 9.402381 2.796640 10.919950 11.691798 12.318579 1.777705 1.786447 0.000000 C15H11N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:19,18,17,16,14,15,12,11,13,7,10,8,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:30O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3s4;s2;;s3s7;s1s2s7;s4s6;s8;s7;s11;s6;s12s13;s10;s14;s16s17;s13;s3;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1949423 0.2126583 0.1807358 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= 9316 NPrTT= 48637 LenC2= 8184 LenP2D= 27190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.12D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -816.293370529420 -815.943466315058 0.349904214363 -816.560520794381 -0.617054479323 -816.637656773357 -0.077135978976 -816.654728853431 -0.017072080074 -816.665232277631 -0.010503424200 -816.665858114405 -0.000625836774 -816.665897732456 -0.000039618051 -816.665912416831 -0.000014684375 -816.665866576799 0.000045840032 -816.665866078705 0.000000498094 -816.665866817935 -0.000000739229 -816.665866845684 -0.000000027750 -816.665866880240 -0.000000034555 -816.665866882109 -0.000000001869 -816.665866882169 -0.000000000061 -816.665866882177 -0.000000000008 -816.665866882212 -0.000000000035 -816.665866882 18 8.127373279208e+02 -4.493422747881e+03 1.567377353439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735109. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 9.05D+02 1.99D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 1.85D+02 1.77D+00. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 1.15D+00 8.54D-02. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 8.12D-04 2.91D-03. 75 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 1.37D-07 3.87D-05. 20 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 1.55D-11 3.17D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 2.45D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 457 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.415 -1.554 184.325 0.001 0.001 74.388 624.377 -5.331 455.814 0.001 0.002 114.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2011.700S Thu Nov 9 21:47:59 2017 -18.75583 -14.07740 -14.07454 -13.99911 -10.02721 -10.02015 -9.98737 -9.94871 -9.94425 -9.93808 -9.93706 -9.92938 -9.92663 -9.91932 -9.91093 -9.90883 -9.90523 -9.90469 -9.90401 -0.98578 -0.95084 -0.90069 -0.83545 -0.79999 -0.76940 -0.73326 -0.70795 -0.68763 -0.66914 -0.65255 -0.61530 -0.60118 -0.59294 -0.55276 -0.54986 -0.51394 -0.50726 -0.49604 -0.46068 -0.44826 -0.44420 -0.43555 -0.41692 -0.40482 -0.39890 -0.39392 -0.39148 -0.38620 -0.37280 -0.36934 -0.36547 -0.35832 -0.33933 -0.32559 -0.32307 -0.31950 -0.31739 -0.28606 -0.27414 -0.24449 -0.23976 -0.23229 -0.22414 -0.21238 -0.18994 -0.09245 -0.06238 -0.03767 -0.03107 -0.00587 0.02553 0.03730 0.07343 0.08297 0.09439 0.10177 0.11565 0.11620 0.12760 0.13111 0.13271 0.13575 0.14229 0.15026 0.15154 0.15907 0.16195 0.17062 0.17645 0.18417 0.19155 0.21536 0.21806 0.22351 0.22506 0.23330 0.23812 0.23950 0.25329 0.26119 0.26861 0.27300 0.27700 0.29374 0.29657 0.30456 0.30838 0.32262 0.32570 0.33121 0.33150 0.33865 0.34883 0.34971 0.36172 0.36239 0.37030 0.37227 0.37886 0.38609 0.38979 0.38996 0.39938 0.40422 0.40840 0.40994 0.41631 0.41991 0.43167 0.44828 0.45287 0.45311 0.46419 0.48318 0.48896 0.50043 0.51666 0.53126 0.53390 0.55826 0.58919 0.59231 0.59837 0.61173 0.61556 0.62552 0.63583 0.63657 0.64957 0.66163 0.68642 0.68921 0.71060 0.72006 0.75651 0.77808 0.80323 0.80324 0.82089 0.84550 0.85501 0.86889 0.88983 0.91257 0.91853 0.93910 0.95530 0.95959 0.97246 0.99726 1.00475 1.01136 1.04758 1.04976 1.06788 1.07816 1.10443 1.12186 1.14525 1.14940 1.15685 1.17928 1.22853 1.23870 1.26859 1.29632 1.32525 1.41713 1.43553 1.45806 1.46743 1.49926 1.69915 22.26081 22.36571 22.45158 22.49461 22.54749 22.56463 22.57539 22.58321 22.62422 22.65128 22.67175 22.68330 22.69650 22.76871 22.77395 31.46629 31.49963 31.56195 41.55092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.232299 -0.332133 -0.399066 -0.066357 0.061410 0.346246 0.075167 0.408986 0.093683 0.028004 -0.624619 -0.316890 0.505046 -0.352713 -0.385493 -0.346485 -0.220845 -0.227499 -0.807199 0.343570 0.239849 0.272060 0.290508 0.239229 0.250630 0.226493 0.226777 0.238426 0.227046 0.238467 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 18 19 O N N N C C C C C C C C C C C C C C C -0.232299 -0.332133 -0.055496 -0.066357 0.061410 0.346246 0.075167 0.408986 0.093683 0.028004 -0.384771 -0.044830 0.505046 -0.062205 -0.146264 -0.095854 0.005648 -0.000722 -0.103259 0.00000 -1.72256032e+00 -7.85756564e-01 2.12940818e-04 3.53415177e+02 -1.55386841e+00 1.84325385e+02 7.43859465e-04 5.99174730e-04 7.43876077e+01 -8.0268 -1.6218 -0.0008 -0.0004 0.0003 9.6831 46.3641 69.2698 93.0080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.3609 69.2117 93.0075 121.6850 142.2034 147.0169 229.5819 241.4024 259.7361 302.0341 318.0443 349.2338 356.8734 402.6443 441.7766 449.0002 474.0908 529.4833 550.7818 569.0973 582.7342 601.3464 612.4012 627.8302 674.8582 682.8617 691.5097 717.3914 762.2482 770.7094 773.2800 775.0976 822.9461 839.6366 874.6902 875.2309 876.7607 949.0019 951.2419 984.0375 991.0580 997.3758 1009.0475 1031.0873 1047.2337 1083.7728 1124.2163 1139.4966 1159.4793 1181.7424 1209.5277 1239.6004 1253.2381 1277.1847 1289.0399 1317.0121 1334.4912 1393.8321 1397.8664 1402.0556 1410.3806 1437.6487 1464.0815 1466.6211 1468.0756 1485.8258 1498.1096 1569.3258 1576.8989 1605.4834 1611.4432 1637.0801 1648.6189 2981.1433 3060.5702 3090.9349 3123.1854 3134.3902 3137.4912 3153.7100 3164.1333 3171.4548 3193.0123 3567.2674 4.4976 1.1047 3.9097 5.6675 4.8586 5.1475 4.7023 4.5440 5.1710 5.5235 6.9194 4.3786 4.9103 5.2206 3.1176 3.1419 5.7676 7.9559 9.0064 2.8578 3.0773 5.6176 1.5277 7.2227 5.1839 6.4965 5.2066 6.0787 1.6616 3.6806 2.7041 6.0856 6.8281 1.4036 1.4338 6.8270 1.5135 2.8322 1.3739 1.2984 1.3395 2.5501 1.7263 2.8551 1.5771 3.0486 2.2829 1.6338 1.1754 1.8463 2.0582 3.6544 1.9630 3.7594 1.4953 4.5704 2.4707 4.2243 1.7277 2.9452 2.2793 3.1585 2.2575 2.1967 1.0453 1.7270 3.1237 7.6088 6.5888 9.2888 7.7128 6.7853 7.5182 1.0374 1.0973 1.0992 1.0916 1.0863 1.0887 1.0920 1.0964 1.0973 1.0965 1.0776 0.0057 0.0031 0.0199 0.0494 0.0579 0.0656 0.1460 0.1560 0.2055 0.2969 0.4124 0.3146 0.3685 0.4987 0.3585 0.3732 0.7638 1.3141 1.6098 0.5453 0.6157 1.1969 0.3376 1.6774 1.3910 1.7848 1.4669 1.8432 0.5688 1.2881 0.9527 2.1541 2.7245 0.5830 0.6463 3.0812 0.6855 1.5028 0.7325 0.7408 0.7752 1.4946 1.0356 1.7884 1.0191 2.1098 1.6999 1.2499 0.9310 1.5191 1.7740 3.3085 1.8165 3.6131 1.4639 4.6707 2.5924 4.8353 1.9891 3.4111 2.6713 3.8463 2.8511 2.7839 1.3273 2.2463 4.1305 11.0406 9.6531 14.1066 11.8003 10.7142 12.0394 5.4319 6.0561 6.1872 6.2735 6.2879 6.3142 6.3993 6.4674 6.5024 6.5866 8.0793 1.8563 0.1606 0.4141 2.0556 1.2879 0.3961 4.9973 2.2785 2.7638 1.3577 6.1409 2.7603 2.0708 2.7328 0.1902 14.4203 12.7229 1.1389 3.1960 13.2898 2.5230 0.7387 95.0896 0.1134 0.1086 1.8421 5.5436 17.8492 54.8265 2.3276 61.4408 0.1676 8.0536 42.9406 0.9380 22.9668 8.8012 8.0388 5.9727 0.1417 1.3797 1.2505 28.5671 1.2970 15.3436 12.6889 16.2850 48.5104 5.0824 18.8192 15.1901 12.4676 30.4523 28.1343 32.0529 98.0087 2.7789 0.2425 10.8231 2.5964 65.1298 34.6276 8.1070 5.2077 14.4364 59.0695 60.4222 140.0635 249.3699 141.6470 142.1872 281.7059 331.7081 28.2198 15.0942 17.3976 13.2875 5.3964 6.9328 21.8308 7.8555 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