Gaussian 09 GINC-KIMIK2032 CBGUSER 000267329 EM64L-G09RevD.01 2-Mar-2018 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 262.15679999999986 0 1 AuxInfo=1/0/N:12,20,18,19,16,17,15,11,13,9,14,8,10,5,7,6,3,4,1,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s5;s10;s7s13;s11s14;s9;s9;s16;s17;s18s19;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17010.inp" -scrdir="/scratch/" chk=000267329.chk nprocshared=4 mem=7GB #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 000267329 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 3 4 5 5 5 6 7 8 8 9 9 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 6 6 7 7 8 9 12 10 14 10 11 16 17 13 15 21 22 23 24 14 25 15 26 18 27 19 28 20 29 20 30 31 1.2201 1.2245 1.2218 1.2208 1.3694 1.4604 1.481 1.4602 1.4632 1.4348 1.4464 1.4027 1.4028 1.4098 1.3675 1.0921 1.1132 1.1047 1.1037 1.389 1.1051 1.4258 1.0983 1.3973 1.0907 1.3973 1.0899 1.3991 1.091 1.3992 1.0908 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 1 1 2 3 3 4 5 5 10 5 5 16 6 6 8 8 8 15 5 5 5 22 22 23 10 10 14 7 7 13 11 11 14 9 9 18 9 9 19 16 16 20 17 17 20 18 18 19 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 12 12 2 10 10 4 14 14 10 11 11 16 17 17 8 13 13 15 21 21 22 23 24 23 24 24 14 25 25 13 15 15 14 26 26 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 121.0224 125.0392 113.784 124.0304 117.789 118.1558 124.7286 117.5407 117.7306 125.1478 117.8384 116.8117 119.3948 119.079 121.5116 124.5762 115.2513 120.0168 121.4472 119.0694 119.4706 111.5113 110.3202 111.1792 107.6408 108.5723 107.4608 120.4605 119.4328 120.0959 120.554 119.4011 120.0258 120.0359 121.5086 118.4546 118.8095 120.6067 120.5837 118.7934 120.5951 120.6111 120.3183 119.6661 120.0156 120.3339 119.6869 119.9792 120.2333 119.8869 119.8798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 8 8 12 12 8 8 8 9 9 9 1 1 2 2 3 3 4 4 5 5 11 11 5 5 10 10 5 5 17 17 5 5 16 16 6 6 8 8 8 8 21 21 10 10 25 25 7 7 13 13 9 9 27 27 9 9 28 28 16 16 29 29 17 17 30 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 11 10 11 16 17 16 17 22 23 24 22 23 24 8 13 8 13 13 15 13 15 6 13 6 13 15 21 15 21 18 27 18 27 19 28 19 28 14 25 14 25 14 26 14 26 7 15 7 15 11 26 11 26 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 31 170.8675 -14.479 -4.3283 170.3252 -82.2871 99.0821 93.4153 -85.2155 77.4653 -162.9763 -43.8574 -98.0361 21.5223 140.6412 150.6133 -33.9403 -31.1219 144.3245 -178.9357 -0.5234 1.1342 179.5464 -22.813 161.9439 162.484 -12.7591 -164.9506 13.739 10.1523 -171.1581 -178.6224 1.2633 -0.026 179.8597 178.6056 -1.6046 0.0049 179.7947 -168.7011 10.1025 6.9693 -174.2271 -1.5356 178.1144 179.78 -0.57 -179.5507 2.0469 1.6537 -176.7487 176.7759 -2.8847 -4.8033 175.5361 0.031 179.9697 -179.8547 0.084 0.0113 179.944 -179.7785 0.1542 -0.0154 179.9797 -179.954 0.0412 -0.0061 179.9987 -179.9386 0.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8897 LenP2D= 29243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00613 0.00854 0.00999 0.01080 0.01545 0.01653 0.01669 0.01743 0.01911 0.02002 0.02029 0.02062 0.02080 0.02090 0.02094 0.02103 0.02106 0.02110 0.02113 0.02115 0.02151 0.02232 0.04157 0.07196 0.07481 0.09306 0.09940 0.15145 0.15871 0.15959 0.15993 0.15998 0.15999 0.16001 0.16016 0.16027 0.16057 0.16135 0.18503 0.21919 0.22028 0.22389 0.23017 0.23662 0.24374 0.24839 0.24935 0.24952 0.25010 0.25066 0.25150 0.26532 0.29046 0.32256 0.32549 0.33198 0.33231 0.33763 0.33886 0.34636 0.34684 0.34706 0.34723 0.34727 0.34765 0.34836 0.35633 0.37220 0.37827 0.38514 0.40902 0.41563 0.41711 0.43654 0.45315 0.45586 0.45777 0.46088 0.46555 0.50304 0.52738 0.61208 0.81505 0.93888 0.94774 0.95188 RFO step: Lambda=-4.60261083D-07. 1 2 3 0.00274243 0.00000332 0.00000000 0.00000410 0.00000377 0.00000377 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 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 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 2.44380 2.45387 2.44811 2.44439 2.62985 2.73984 2.79323 2.78699 2.77845 2.72840 2.72096 2.67854 2.67665 2.66579 2.63155 2.06475 2.08787 2.08143 2.08517 2.64693 2.06563 2.68623 2.06547 2.66706 2.06935 2.66870 2.07036 2.67368 2.06952 2.67283 2.06959 2.06930 2.09511 2.14516 2.04290 2.15693 2.06610 2.05775 2.16530 2.05375 2.06414 2.17176 2.08099 2.02629 2.08304 2.10367 2.09615 2.14323 2.00725 2.12531 2.13073 2.06605 2.08473 1.94760 1.89593 1.92275 1.90723 1.89323 1.89643 2.08101 2.09547 2.10559 2.08449 2.08848 2.10997 2.08538 2.11811 2.07914 2.09114 2.08377 2.10817 2.08987 2.09530 2.09778 2.09911 2.08723 2.09675 2.10028 2.08735 2.09549 2.08979 2.09708 2.09632 2.76606 -0.47719 -0.37158 2.66836 -1.03247 2.13656 2.10539 -1.00876 1.62477 -2.55469 -0.47931 -1.51298 0.59075 2.66613 2.70222 -0.56782 -0.51112 2.50202 -3.10755 0.01071 0.03682 -3.12811 -0.37383 2.90473 2.86653 -0.13809 -2.95332 0.12564 0.09493 -3.10929 -3.12177 0.00414 -0.00749 3.11842 3.11340 -0.05171 -0.00055 3.11753 -2.92605 0.16493 0.08855 -3.10365 -0.00327 3.10231 -3.08157 0.02401 3.12839 0.01043 0.03771 -3.08025 3.11258 0.00619 -0.05270 3.12410 0.01034 3.13643 -3.11534 0.01075 0.00578 3.13558 -3.11226 0.01754 -0.00514 3.13447 -3.13115 0.00846 -0.00296 3.14061 -3.13271 0.01087 0.00008 0.00007 -0.00004 -0.00002 0.00012 -0.00017 -0.00002 -0.00014 0.00001 0.00001 -0.00007 0.00001 0.00005 -0.00001 0.00006 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00003 0.00012 -0.00013 0.00001 0.00002 0.00001 -0.00003 0.00013 -0.00013 0.00000 0.00008 -0.00002 -0.00006 0.00010 -0.00017 0.00007 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00009 0.00003 0.00006 -0.00004 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00015 0.00010 0.00010 0.00006 -0.00009 -0.00001 -0.00027 -0.00015 0.00008 -0.00003 -0.00006 -0.00006 -0.00009 0.00005 0.00000 0.00007 -0.00007 0.00010 -0.00001 0.00000 -0.00011 -0.00004 -0.00006 -0.00001 -0.00005 -0.00001 -0.00006 -0.00002 -0.00008 -0.00002 -0.00001 -0.00015 0.00012 -0.00003 0.00007 -0.00008 0.00005 -0.00015 0.00009 0.00005 0.00026 -0.00008 -0.00018 0.00013 -0.00015 0.00002 0.00000 -0.00038 0.00033 0.00001 0.00000 -0.00001 0.00007 -0.00007 -0.00018 0.00019 -0.00007 0.00008 -0.00035 0.00017 0.00018 -0.00014 -0.00010 0.00024 -0.00005 -0.00003 0.00007 -0.00003 0.00003 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00214 0.00224 0.00122 0.00133 -0.00368 -0.00333 -0.00286 -0.00252 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0.00021 0.00001 0.00004 0.00003 -0.00013 -0.00003 0.00016 -0.00006 0.00003 0.00005 0.00006 0.00002 -0.00009 0.00013 -0.00005 -0.00008 0.00018 -0.00004 -0.00014 0.00008 -0.00009 0.00001 -0.00002 -0.00008 0.00009 -0.00011 0.00000 0.00011 0.00040 -0.00031 -0.00037 -0.00108 0.00013 0.00000 0.00085 0.00072 0.00042 0.00025 0.00035 -0.00033 -0.00050 -0.00040 0.00005 0.00129 -0.00013 0.00111 -0.00044 0.00008 0.00011 0.00063 0.00090 -0.00041 0.00162 0.00031 -0.00001 0.00001 -0.00066 -0.00063 -0.00001 -0.00020 0.00012 -0.00006 -0.00003 0.00024 -0.00017 0.00010 -0.00096 -0.00098 0.00029 0.00027 0.00037 0.00017 0.00035 0.00014 -0.00008 -0.00061 -0.00006 -0.00059 -0.00024 -0.00005 0.00029 0.00048 -0.00009 -0.00011 0.00010 0.00008 0.00019 0.00004 -0.00008 -0.00023 0.00011 0.00016 0.00013 0.00017 -0.00017 -0.00021 -0.00001 -0.00006 0.00012 0.00011 -0.00002 0.00000 0.00024 -0.00047 -0.00002 -0.00034 0.00007 -0.00003 -0.00017 -0.00001 0.00009 0.00002 0.00013 0.00003 0.00001 0.00002 0.00008 0.00005 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-0.00002 0.00000 -0.00007 -0.00005 0.00003 0.00003 -0.00033 -0.00033 0.00011 0.00006 0.00009 0.00004 -0.00012 -0.00007 -0.00012 -0.00007 2.44391 2.45399 2.44809 2.44439 2.63009 2.73937 2.79321 2.78665 2.77852 2.72837 2.72079 2.67854 2.67674 2.66580 2.63168 2.06478 2.08788 2.08145 2.08524 2.64698 2.06559 2.68610 2.06543 2.66700 2.06936 2.66873 2.07038 2.67371 2.06953 2.67278 2.06960 2.06928 2.09492 2.14521 2.04305 2.15725 2.06575 2.05780 2.16534 2.05381 2.06403 2.17222 2.08049 2.02628 2.08344 2.10351 2.09590 2.14354 2.00668 2.12566 2.13062 2.06617 2.08472 1.94748 1.89577 1.92278 1.90743 1.89320 1.89654 2.08052 2.09561 2.10593 2.08429 2.08840 2.11026 2.08538 2.11811 2.07913 2.09124 2.08374 2.10810 2.09005 2.09521 2.09769 2.09920 2.08711 2.09677 2.10025 2.08727 2.09561 2.08969 2.09707 2.09642 2.76859 -0.47526 -0.37072 2.66862 -1.03604 2.13320 2.10340 -1.01055 1.62474 -2.55466 -0.47923 -1.51463 0.58915 2.66459 2.70187 -0.56739 -0.51115 2.50277 -3.10777 0.01082 0.03670 -3.12789 -0.37334 2.90446 2.86763 -0.13775 -2.95347 0.12544 0.09426 -3.11002 -3.12162 0.00434 -0.00755 3.11840 3.11326 -0.05149 -0.00049 3.11795 -2.92670 0.16429 0.08867 -3.10353 -0.00278 3.10255 -3.08105 0.02429 3.12841 0.01012 0.03773 -3.08056 3.11227 0.00612 -0.05267 3.12436 0.01032 3.13643 -3.11541 0.01070 0.00582 3.13562 -3.11258 0.01722 -0.00503 3.13453 -3.13105 0.00851 -0.00308 3.14054 -3.13283 0.01080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000040 0.009104 0.002743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.809553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 7 8 8 9 9 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 6 6 7 7 8 9 12 10 14 10 11 16 17 13 15 21 22 23 24 14 25 15 26 18 27 19 28 20 29 20 30 31 1.2932 1.2985 1.2955 1.2935 1.3917 1.4499 1.4781 1.4748 1.4703 1.4438 1.4399 1.4174 1.4164 1.4107 1.3926 1.0926 1.1049 1.1014 1.1034 1.4007 1.0931 1.4215 1.093 1.4113 1.0951 1.4122 1.0956 1.4149 1.0951 1.4144 1.0952 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 8 9 1 1 2 3 3 4 5 5 10 5 5 16 6 6 8 8 8 15 5 5 5 22 22 23 10 10 14 7 7 13 11 11 14 9 9 18 9 9 19 16 16 20 17 17 20 18 18 19 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 12 12 2 10 10 4 14 14 10 11 11 16 17 17 8 13 13 15 21 21 22 23 24 23 24 24 14 25 25 13 15 15 14 26 26 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 120.041 122.9089 117.0497 123.583 118.3787 117.9006 124.0625 117.671 118.2663 124.433 119.2319 116.0979 119.3495 120.5314 120.1003 122.7978 115.0072 121.7711 122.0817 118.3757 119.4464 111.5895 108.629 110.1657 109.2764 108.4738 108.6576 119.2328 120.0614 120.6414 119.4326 119.661 120.8927 119.4832 121.359 119.1262 119.8134 119.391 120.7894 119.7405 120.0516 120.1941 120.2699 119.5894 120.1347 120.3372 119.5965 120.0628 119.7359 120.1537 120.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 12 12 8 8 12 12 8 8 8 9 9 9 1 1 2 2 3 3 4 4 5 5 11 11 5 5 10 10 5 5 17 17 5 5 16 16 6 6 8 8 8 8 21 21 10 10 25 25 7 7 13 13 9 9 27 27 9 9 28 28 16 16 29 29 17 17 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 11 10 11 16 17 16 17 22 23 24 22 23 24 8 13 8 13 13 15 13 15 6 13 6 13 15 21 15 21 18 27 18 27 19 28 19 28 14 25 14 25 14 26 14 26 7 15 7 15 11 26 11 26 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 158.4835 -27.3409 -21.2898 152.8858 -59.1563 122.4157 120.63 -57.798 93.0923 -146.373 -27.4623 -86.6874 33.8473 152.758 154.8259 -32.5335 -29.2852 143.3554 -178.0494 0.6135 2.1094 -179.2277 -21.4191 166.4289 164.24 -7.912 -169.2129 7.1984 5.4393 -178.1494 -178.864 0.2373 -0.4291 178.6722 178.3848 -2.9628 -0.0314 178.6211 -167.6502 9.4498 5.0737 -177.8263 -0.1871 177.7495 -176.5611 1.3755 179.2434 0.5974 2.1606 -176.4854 178.3377 0.3547 -3.0194 178.9977 0.5926 179.7044 -178.4959 0.6159 0.3314 179.6556 -178.3191 1.0051 -0.2946 179.5917 -179.4015 0.4848 -0.1698 179.9438 -179.4908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15679999999986 AuxInfo=1/0/N:12,20,18,19,16,17,15,11,13,9,14,8,10,5,7,6,3,4,1,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s5;s10;s7s13;s11s14;s9;s9;s16;s17;s18s19;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.158713 0.000000 6.210804 6.887842 0.000000 4.847156 6.058723 2.163899 0.000000 4.151331 3.035070 6.268057 6.317725 0.000000 1.220054 1.224494 5.963089 4.984212 3.087175 0.000000 5.041054 5.884518 1.221786 1.220772 5.635399 4.892489 0.000000 3.586973 2.917615 4.973136 4.991458 1.369405 2.562893 4.297371 0.000000 5.602628 4.300535 6.894637 7.329598 1.460360 4.504107 6.480930 2.463581 0.000000 2.298189 2.306250 4.728525 4.148751 2.489184 1.460151 3.773013 1.434770 3.812149 0.000000 4.749083 4.240487 4.098043 4.718182 2.411870 3.817550 3.747186 1.446370 2.815708 2.454106 0.000000 3.860647 2.666388 7.401531 7.104303 1.480980 2.965591 6.617757 2.529296 2.463817 3.047255 3.813840 0.000000 2.725102 3.463265 3.559759 2.739926 3.730758 2.424035 2.477267 2.463728 4.921270 1.409820 2.807213 4.411862 0.000000 4.111958 4.626525 2.299371 2.300815 4.181983 3.710666 1.463246 2.835957 5.069553 2.429485 2.419699 5.194114 1.389012 0.000000 4.956494 4.929088 2.732790 3.585376 3.659486 4.256902 2.494508 2.454743 4.176086 2.817592 1.367481 4.950534 2.438118 1.425838 0.000000 6.305196 4.660280 7.475561 8.006098 2.472067 5.115265 7.124627 3.261062 1.402710 4.534684 3.447731 3.326952 5.632905 5.735874 4.765207 0.000000 6.500186 5.467501 7.294039 7.907289 2.468114 5.518416 7.005510 3.382996 1.402751 4.726049 3.468152 3.250625 5.696896 5.687957 4.702790 2.447893 0.000000 7.694141 6.040820 8.365631 9.135962 3.746035 6.509350 8.168140 4.538820 2.410225 5.873919 4.464302 4.536192 6.900227 6.844409 5.715609 1.397322 2.809401 0.000000 7.853193 6.677747 8.205479 9.050389 3.743256 6.827810 8.065525 4.626375 2.409998 6.021526 4.480032 4.480698 6.952124 6.804765 5.664283 2.809043 1.397250 2.426299 0.000000 8.374542 6.920663 8.700592 9.610248 4.239788 7.250682 8.593822 5.096492 2.779647 6.506394 4.900490 5.007250 7.476458 7.316870 6.111418 2.425661 2.425903 1.399116 1.399249 0.000000 5.719755 4.950008 4.757662 5.678516 2.641563 4.711664 4.621677 2.195380 2.428861 3.442783 1.092124 4.120975 3.898724 3.410482 2.128905 2.893538 2.913981 3.655659 3.671839 3.989364 0.000000 3.733616 2.062587 7.850145 7.412277 2.154437 2.799021 7.003590 2.997243 3.063734 3.269883 4.336156 1.113209 4.673560 5.586230 5.439335 3.512486 4.090100 4.762594 5.199207 5.478062 4.679292 0.000000 4.884248 3.685988 8.251136 8.081846 2.133050 4.054136 7.540325 3.402703 2.510616 4.101200 4.510777 1.104686 5.434008 6.117779 5.730006 3.366768 2.954323 4.331040 4.021259 4.601493 4.601674 1.790227 0.000000 3.266744 2.712651 7.261052 6.733083 2.143018 2.665528 6.387005 2.785589 3.326563 2.896207 4.121540 1.103696 4.133647 5.052109 5.056740 4.345933 3.894951 5.555220 5.212854 5.916051 4.621240 1.800008 1.780491 0.000000 2.415374 3.739101 3.914329 2.447259 4.634604 2.608104 2.704330 3.461398 5.916168 2.177168 3.912228 5.079704 1.105106 2.165656 3.442780 6.623927 6.700506 7.927472 7.991014 8.533104 5.003545 5.236671 6.129400 4.641963 0.000000 6.024406 5.993876 2.405855 3.897597 4.553216 5.347488 2.685905 3.460867 4.816767 3.914322 2.155472 5.918238 3.418441 2.175197 1.098279 5.299474 5.180295 6.048722 5.945729 6.341671 2.478830 6.436684 6.617589 6.071744 4.329569 0.000000 5.952159 4.128075 7.460734 7.834604 2.695656 4.735183 7.030167 3.267238 2.171463 4.321704 3.597643 3.432400 5.430282 5.649011 4.826720 1.090733 3.435040 2.166363 3.899762 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0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:12,20,18,19,16,17,15,11,13,9,14,8,10,5,7,6,3,4,1,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s5;s10;s7s13;s11s14;s9;s9;s16;s17;s18s19;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283926 0.000000 6.329185 7.003584 0.000000 4.868594 6.144252 2.286612 0.000000 4.230588 2.965960 6.395221 6.426961 0.000000 1.293202 1.298534 6.042529 5.012878 3.063222 0.000000 5.080745 5.940907 1.295483 1.293514 5.702370 4.902169 0.000000 3.675960 2.926746 5.058354 5.070917 1.391657 2.562512 4.326926 0.000000 5.625290 4.081456 7.050232 7.455085 1.449862 4.403569 6.568682 2.461508 0.000000 2.379166 2.377719 4.793070 4.182836 2.508695 1.474810 3.770347 1.443807 3.792347 0.000000 4.823739 4.259480 4.168576 4.803958 2.442753 3.816580 3.772566 1.439872 2.882424 2.446804 0.000000 3.932643 2.763118 7.437418 7.114470 1.478111 2.988755 6.592961 2.521250 2.497215 3.044829 3.780494 0.000000 2.773053 3.532919 3.636055 2.772673 3.778040 2.433933 2.479456 2.493867 4.951542 1.410673 2.826758 4.395914 0.000000 4.172655 4.683851 2.368361 2.374077 4.235670 3.722979 1.470291 2.856982 5.133132 2.425255 2.430710 5.166917 1.400694 0.000000 5.031971 4.979868 2.776777 3.660809 3.722455 4.272794 2.500189 2.478382 4.274121 2.819499 1.392555 4.930725 2.455024 1.421491 0.000000 6.173573 4.371915 7.231946 7.759954 2.475019 4.884759 6.835280 3.086172 1.417424 4.316068 3.265837 3.584828 5.376974 5.460663 4.541491 0.000000 6.676962 5.271822 7.879481 8.435294 2.488948 5.539325 7.500288 3.567939 1.416420 4.911213 3.799207 3.095872 6.022993 6.109345 5.145477 2.455420 0.000000 7.580857 5.717206 8.193341 8.960962 3.768099 6.291283 7.954353 4.427128 2.447483 5.705123 4.366691 4.772984 6.706512 6.645118 5.575626 1.411346 2.829484 0.000000 7.994529 6.427317 8.774736 9.554551 3.777200 6.809993 8.536064 4.776505 2.446464 6.167797 4.782143 4.416403 7.236060 7.190607 6.081681 2.827842 1.412217 2.446937 0.000000 8.392677 6.620228 8.920098 9.794517 4.278865 7.134039 8.742519 5.127849 2.829286 6.505007 5.022179 5.113545 7.534879 7.428036 6.271630 2.450881 2.452072 1.414851 1.414401 0.000000 5.795629 4.971554 4.819241 5.768355 2.654329 4.715253 4.648448 2.182296 2.521674 3.439085 1.092621 4.075202 3.919022 3.420560 2.151518 2.831167 3.201282 3.671919 3.969184 4.171048 0.000000 3.794207 2.201229 8.016231 7.520671 2.146467 2.861855 7.096690 3.086011 3.006888 3.361053 4.439141 1.104854 4.756542 5.681747 5.560474 3.761490 3.767149 4.939060 4.939467 5.436239 4.784779 0.000000 4.956166 3.807772 8.195777 8.023907 2.106687 4.078644 7.437209 3.342581 2.591275 4.059890 4.398378 1.101447 5.364521 6.015665 5.624497 3.821792 2.657422 4.776393 3.907380 4.814587 4.463889 1.799270 0.000000 3.318926 2.854375 7.136572 6.591582 2.127644 2.658498 6.205243 2.669534 3.384966 2.777517 3.943546 1.103422 3.980436 4.869513 4.873315 4.512230 3.919270 5.754736 5.302905 6.086815 4.433059 1.791885 1.791185 0.000000 2.442051 3.809982 3.985991 2.453694 4.668395 2.617609 2.702102 3.480285 5.921810 2.174782 3.919484 5.062015 1.093085 2.171968 3.447596 6.337122 7.004880 7.691645 8.251260 8.555920 5.011899 5.297195 6.067984 4.511594 0.000000 6.094931 6.043169 2.434309 3.984813 4.606197 5.361985 2.700466 3.473719 4.926342 3.912168 2.172098 5.881371 3.434291 2.174338 1.092998 5.086965 5.653658 5.921435 6.420006 6.542170 2.498660 6.554302 6.482599 5.863057 4.336496 0.000000 5.679190 3.829210 6.869289 7.248094 2.683399 4.394035 6.401594 2.939913 2.175251 3.917320 3.206101 3.798237 4.909580 5.068228 4.320479 1.095052 3.442813 2.184781 3.922670 3.447599 3.063203 3.781542 4.300132 4.635965 5.795938 4.936606 0.000000 6.626198 5.501045 8.007991 8.466074 2.718861 5.617092 7.588914 3.783033 2.181924 5.010123 4.100283 2.971687 6.090256 6.228665 5.366824 3.448012 1.095588 3.924843 2.179667 3.444915 3.628157 3.826467 2.310100 3.581228 7.024851 5.901215 4.346201 0.000000 8.166673 6.230162 8.569242 9.388874 4.644808 6.875352 8.385287 5.152272 3.438086 6.331280 5.017475 5.669739 7.254779 7.149461 6.099029 2.172015 3.924601 1.095145 3.440982 2.181036 4.365661 5.708061 5.759345 6.651750 8.206360 6.372476 2.512696 5.019981 0.000000 8.841855 7.362238 9.527347 10.370219 4.658714 7.705526 9.338652 5.677303 3.437258 7.058764 5.643750 5.135514 8.105050 8.026125 6.896727 3.923006 2.172901 3.440604 1.095178 2.179886 4.796972 5.715905 4.451949 5.950565 9.118405 7.168599 5.017833 2.504179 4.348201 0.000000 9.473571 7.657515 9.769674 10.764164 5.373851 8.208836 9.676263 6.199079 3.924310 7.578144 6.006274 6.176317 8.577037 8.405001 7.197068 3.442853 3.443618 2.181140 2.180270 1.095025 5.096745 6.463822 5.817419 7.158656 9.605751 7.367997 4.353786 4.348764 2.514718 2.512387 0.000000 0.5442456 0.2064079 0.1623576 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8872 LenP2D= 29099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.50D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -965.215660641682 -965.180135891208 0.035524750474 -965.649861921114 -0.469726029907 -965.604349485929 0.045512435186 -965.661171840779 -0.056822354850 -965.725977310866 -0.064805470087 -965.727649830205 -0.001672519339 -965.728493683382 -0.000843853177 -965.728571294384 -0.000077611002 -965.728620598100 -0.000049303717 -965.728623863380 -0.000003265280 -965.728703397109 -0.000079533729 -965.728703640912 -0.000000243802 -965.728703510704 0.000000130208 -965.728703682485 -0.000000171781 -965.728703742453 -0.000000059968 -965.728703744968 -0.000000002516 -965.728703745139 -0.000000000171 -965.728703745212 -0.000000000073 -965.728703745181 0.000000000031 -965.728703745213 -0.000000000032 -965.728703745 21 9.626524155633e+02 -5.232798584774e+03 1.815619636365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.62957124e+00 9.24676181e-01 1.93846237e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.069822534 -0.042793568 -0.058698191 -0.067989799 -0.046180590 0.054185115 0.009637355 0.092984997 0.030991976 0.072211687 -0.059789728 -0.031416939 -0.019513338 -0.010923979 -0.002014486 0.000395595 0.069485320 0.002694932 -0.064940533 -0.028589325 0.000196345 -0.000787361 0.005405739 0.004015264 0.013823111 -0.006945416 -0.004567034 0.006373456 0.018903148 0.001626797 -0.014419601 -0.007708136 -0.000719837 -0.004575906 -0.006043599 0.000095434 0.010096764 -0.011480146 -0.005218968 -0.018013962 0.003273162 0.002817673 0.022432161 0.010096713 0.003545599 0.004218319 -0.004645276 0.002344121 0.002938654 -0.001101259 -0.004543356 -0.005303702 -0.001012703 0.011500991 -0.005777518 0.008614850 -0.007427583 -0.008945058 0.006801215 0.003911474 -0.000723207 -0.000258601 -0.002303585 0.000933158 0.004662631 -0.004472024 0.002363411 0.005408054 0.001462969 0.002319467 -0.000120586 0.000621820 -0.005474605 0.003802511 0.002821924 -0.000861376 -0.002771861 -0.001263265 0.002281075 -0.002191090 0.000464109 0.002419165 -0.000590263 -0.002633011 -0.001209687 -0.000347559 0.002643761 -0.001231958 0.002191083 -0.001722300 -0.002498302 0.001864263 0.001060273 0.092984997 0.023803499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.760172549509 -965.760305661341 -0.000133111832 -965.760304356220 0.000001305120 -965.760389072504 -0.000084716284 -965.760362829490 0.000026243014 -965.760387955075 -0.000025125586 -965.760390133319 -0.000002178244 -965.760390149896 -0.000000016576 -965.760390173877 -0.000000023981 -965.760390176841 -0.000000002964 -965.760390177200 -0.000000000359 -965.760390177246 -0.000000000046 -965.760390177268 -0.000000000022 -965.760390177 13 9.613868402696e+02 -5.198864396545e+03 1.799531363345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O O O V V V V V V V V V V V V 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.13277 0.85882 0.99153 0.93374 1.03190 1.22776 1.02398 0.28889 0.37249 0.33346 1.13276 0.85883 0.98879 0.93978 0.96683 1.29173 1.02784 0.25246 0.41912 0.34294 1.13276 0.85883 0.99076 0.92938 1.36071 0.89203 1.03298 0.44976 0.20666 0.36190 1.13276 0.85882 0.99131 0.92993 1.11332 1.11772 1.05430 0.31584 0.32543 0.37000 1.15911 0.83108 0.80912 0.76511 0.94701 1.06042 1.07901 0.09727 0.21998 0.27440 1.15965 0.83051 0.89031 0.65687 0.95068 0.99618 0.96356 0.12713 0.17477 0.24633 1.15965 0.83048 0.89334 0.64363 0.99627 0.95013 0.96591 0.16285 0.08540 0.29487 1.17441 0.81396 0.76753 0.33830 0.83693 0.92511 0.79920 -0.06984 -0.07151 0.18059 1.17438 0.81401 0.76039 0.36143 0.82139 0.82582 0.92300 0.00914 0.06145 -0.15343 1.17429 0.81390 0.75347 0.39485 0.93520 0.77022 0.88884 -0.12948 -0.08194 0.24284 1.17433 0.81403 0.75135 0.54809 0.94488 0.88662 0.79971 0.07284 0.05892 0.22709 1.17425 0.81430 0.73426 0.74237 0.95625 0.87313 0.86071 0.19871 0.14755 0.15456 1.17436 0.81393 0.75481 0.61345 0.94293 0.93802 0.73841 0.16920 0.16877 0.18871 1.17433 0.81401 0.76276 0.36020 0.79604 0.92991 0.86837 -0.09356 -0.23723 0.19530 1.17439 0.81400 0.75624 0.57514 0.91435 0.94815 0.74853 0.11899 0.15057 0.20787 1.17439 0.81403 0.75474 0.53790 0.88003 0.82461 0.90919 0.14814 0.21277 0.09292 1.17438 0.81406 0.75247 0.54245 0.86856 0.81013 0.93867 0.10932 0.17469 0.19911 1.17442 0.81414 0.75697 0.52958 0.85579 0.80085 0.94568 0.04514 0.14311 0.13913 1.17442 0.81415 0.75704 0.52697 0.86710 0.81168 0.92359 0.13281 0.19226 0.00568 1.17442 0.81417 0.75658 0.54161 0.87668 0.81147 0.91251 0.16086 0.19056 -0.00125 0.51125 0.21137 0.50329 0.20538 0.51229 0.24671 0.51175 0.24230 0.49767 0.17291 0.50548 0.20301 0.51226 0.21470 0.51368 0.23795 0.51425 0.24677 0.51464 0.24890 0.51444 0.24631 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 31 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.195336 -0.221075 -0.215776 -0.209430 -0.242521 0.003999 0.017485 0.305330 0.402422 0.237803 -0.277859 -0.656077 -0.502583 0.429877 -0.408224 -0.348725 -0.383836 -0.204817 -0.205715 -0.237611 0.277377 0.291328 0.240991 0.245947 0.329423 0.291517 0.273040 0.248363 0.238981 0.236459 0.239245 0.00000 -3.53366426e+00 1.17272706e+00 -2.27930113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9817 2.9808 -0.5793 9.4811 -133.6628 -129.9052 -106.2964 -10.5910 2.2709 -0.9610 -10.3747 -6.6170 16.9917 -10.5910 2.2709 -0.9610 -241.9802 27.5594 55.3600 -50.4007 -9.2207 18.3940 -29.5024 -4.8515 22.6737 -18.9330 -6503.7946 -2111.9154 -591.3302 -238.3982 74.0549 205.5236 -275.1593 99.8661 -222.3019 -1325.1697 -976.1633 -422.2725 -100.9992 60.6199 58.7962 0 -965.7603902 3.336E-9 6.393E-5 -7.7133281,-4.9196035,12.6329316,-7.8741475,1.6883888,-0.7145018 C01 [X(C13H11N3O4)] -3.5336643 1.1727271 -0.2279301 @ 0.000107087 0.000042109 -0.000056300 -0.000072783 0.000012402 0.000036320 -0.000016119 -0.000029725 -0.000008641 -0.000032116 0.000004371 0.000001410 -0.000312658 0.000068764 0.000039128 0.000049811 0.000084139 0.000039498 0.000059081 0.000041651 0.000018625 0.000187610 -0.000008125 0.000041941 0.000263979 -0.000120938 -0.000040267 -0.000073844 0.000019182 0.000027425 -0.000139595 -0.000060741 -0.000038775 0.000001305 -0.000002496 -0.000012610 0.000120265 -0.000145775 -0.000038524 -0.000130583 0.000037406 0.000015128 0.000091033 0.000002573 0.000013405 -0.000076587 0.000035117 0.000002505 -0.000016448 0.000030181 0.000016862 0.000026681 -0.000018556 -0.000017390 -0.000023035 0.000004755 0.000011044 -0.000032048 0.000019072 -0.000020487 -0.000002698 0.000016599 -0.000016858 0.000009401 0.000001474 0.000015183 -0.000005182 0.000017551 0.000003099 0.000023921 -0.000004341 -0.000007825 -0.000006296 -0.000004045 0.000000410 -0.000001477 -0.000009206 -0.000000899 -0.000002379 -0.000002714 0.000002796 -0.000008039 -0.000010077 -0.000010267 0.000002831 -0.000009539 0.000000911 0.000004200 -0.000004307 -0.000017071 0.000004681 -0.000006764 0.000000226 262.15679999999986 AuxInfo=1/0/N:12,20,18,19,16,17,15,11,13,9,14,8,10,5,7,6,3,4,1,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s5;s10;s7s13;s11s14;s9;s9;s16;s17;s18s19;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000267329 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15679999999986 0 1 AuxInfo=1/0/N:12,20,18,19,16,17,15,11,13,9,14,8,10,5,7,6,3,4,1,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s5;s10;s7s13;s11s14;s9;s9;s16;s17;s18s19;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17804.inp" -scrdir="/scratch/" chk=000267329-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 000267329 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000269 0.000068 0.049360 0.016162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.158067e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.1858453850 222 524 222 71 71 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 31 31 31 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 0 262.15679999999986 AuxInfo=1/0/N:12,20,18,19,16,17,15,11,13,9,14,8,10,5,7,6,3,4,1,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s5;s10;s7s13;s11s14;s9;s9;s16;s17;s18s19;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283925 0.000000 6.329185 7.003584 0.000000 4.868594 6.144252 2.286611 0.000000 4.230588 2.965959 6.395221 6.426961 0.000000 1.293201 1.298534 6.042529 5.012878 3.063222 0.000000 5.080745 5.940906 1.295483 1.293513 5.702370 4.902170 0.000000 3.675960 2.926746 5.058354 5.070916 1.391657 2.562512 4.326926 0.000000 5.625290 4.081457 7.050232 7.455084 1.449862 4.403569 6.568683 2.461508 0.000000 2.379165 2.377719 4.793070 4.182836 2.508696 1.474810 3.770348 1.443808 3.792348 0.000000 4.823739 4.259480 4.168575 4.803957 2.442753 3.816581 3.772566 1.439872 2.882424 2.446804 0.000000 3.932642 2.763118 7.437419 7.114470 1.478111 2.988755 6.592961 2.521250 2.497215 3.044830 3.780495 0.000000 2.773053 3.532919 3.636054 2.772672 3.778041 2.433934 2.479456 2.493868 4.951542 1.410673 2.826758 4.395915 0.000000 4.172655 4.683851 2.368361 2.374077 4.235670 3.722979 1.470292 2.856982 5.133132 2.425255 2.430710 5.166917 1.400694 0.000000 5.031971 4.979867 2.776777 3.660809 3.722455 4.272794 2.500190 2.478381 4.274121 2.819500 1.392555 4.930725 2.455024 1.421492 0.000000 6.173573 4.371915 7.231946 7.759953 2.475018 4.884759 6.835279 3.086171 1.417424 4.316068 3.265837 3.584828 5.376974 5.460662 4.541490 0.000000 6.676962 5.271822 7.879480 8.435293 2.488948 5.539325 7.500288 3.567939 1.416420 4.911214 3.799207 3.095872 6.022993 6.109344 5.145477 2.455420 0.000000 7.580857 5.717207 8.193341 8.960961 3.768099 6.291284 7.954354 4.427128 2.447483 5.705124 4.366691 4.772984 6.706512 6.645118 5.575626 1.411347 2.829484 0.000000 7.994529 6.427317 8.774736 9.554550 3.777200 6.809993 8.536064 4.776504 2.446464 6.167798 4.782143 4.416403 7.236060 7.190607 6.081680 2.827842 1.412217 2.446936 0.000000 8.392677 6.620228 8.920098 9.794517 4.278865 7.134039 8.742520 5.127849 2.829286 6.505008 5.022180 5.113545 7.534879 7.428036 6.271629 2.450881 2.452072 1.414851 1.414400 0.000000 5.795629 4.971554 4.819241 5.768354 2.654329 4.715253 4.648449 2.182296 2.521674 3.439086 1.092621 4.075203 3.919022 3.420560 2.151517 2.831167 3.201282 3.671919 3.969184 4.171048 0.000000 3.794206 2.201228 8.016231 7.520670 2.146467 2.861854 7.096690 3.086011 3.006888 3.361053 4.439141 1.104853 4.756542 5.681746 5.560474 3.761490 3.767149 4.939060 4.939468 5.436239 4.784779 0.000000 4.956166 3.807772 8.195777 8.023907 2.106687 4.078644 7.437209 3.342581 2.591274 4.059891 4.398377 1.101447 5.364521 6.015665 5.624497 3.821791 2.657421 4.776392 3.907380 4.814587 4.463889 1.799271 0.000000 3.318926 2.854375 7.136572 6.591582 2.127645 2.658498 6.205243 2.669534 3.384966 2.777517 3.943546 1.103423 3.980437 4.869513 4.873315 4.512230 3.919271 5.754737 5.302905 6.086815 4.433060 1.791885 1.791185 0.000000 2.442051 3.809982 3.985991 2.453693 4.668395 2.617609 2.702102 3.480285 5.921810 2.174781 3.919484 5.062015 1.093084 2.171967 3.447596 6.337121 7.004880 7.691645 8.251259 8.555920 5.011899 5.297195 6.067985 4.511594 0.000000 6.094930 6.043168 2.434309 3.984812 4.606196 5.361985 2.700467 3.473718 4.926342 3.912168 2.172097 5.881371 3.434291 2.174338 1.092997 5.086965 5.653657 5.921435 6.420006 6.542170 2.498659 6.554302 6.482598 5.863056 4.336496 0.000000 5.679190 3.829210 6.869289 7.248093 2.683399 4.394036 6.401594 2.939914 2.175251 3.917321 3.206102 3.798237 4.909581 5.068228 4.320479 1.095052 3.442812 2.184781 3.922670 3.447599 3.063203 3.781543 4.300132 4.635966 5.795938 4.936606 0.000000 6.626198 5.501045 8.007991 8.466074 2.718862 5.617092 7.588914 3.783033 2.181924 5.010123 4.100283 2.971687 6.090256 6.228665 5.366824 3.448012 1.095588 3.924843 2.179667 3.444915 3.628157 3.826468 2.310100 3.581228 7.024850 5.901215 4.346202 0.000000 8.166673 6.230162 8.569242 9.388874 4.644808 6.875352 8.385287 5.152272 3.438086 6.331281 5.017476 5.669739 7.254779 7.149461 6.099029 2.172015 3.924601 1.095146 3.440983 2.181036 4.365661 5.708061 5.759345 6.651750 8.206360 6.372476 2.512696 5.019982 0.000000 8.841855 7.362238 9.527347 10.370218 4.658714 7.705526 9.338652 5.677302 3.437257 7.058764 5.643750 5.135514 8.105050 8.026124 6.896727 3.923006 2.172901 3.440604 1.095178 2.179886 4.796972 5.715906 4.451948 5.950565 9.118404 7.168598 5.017833 2.504179 4.348202 0.000000 9.473571 7.657515 9.769674 10.764163 5.373851 8.208836 9.676263 6.199079 3.924310 7.578145 6.006274 6.176317 8.577037 8.405001 7.197067 3.442854 3.443618 2.181140 2.180269 1.095025 5.096745 6.463823 5.817418 7.158656 9.605751 7.367997 4.353786 4.348764 2.514719 2.512387 0.000000 C13H11N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:12,20,18,19,16,17,15,11,13,9,14,8,10,5,7,6,3,4,1,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s5;s10;s7s13;s11s14;s9;s9;s16;s17;s18s19;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5442456 0.2064079 0.1623576 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= 10153 NPrTT= 53103 LenC2= 8872 LenP2D= 29099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.50D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -965.202607002256 -965.366232804774 -0.163625802519 -964.769345760513 0.596887044261 -963.461131721913 1.308214038600 -963.461305760850 -0.000174038937 -960.915103038422 2.546202722428 -962.520310055485 -1.605207017064 -953.830368038645 8.689942016840 -963.892713423287 -10.062345384642 -965.082675896078 -1.189962472791 -965.243035119448 -0.160359223370 -965.621473290594 -0.378438171146 -965.731361745303 -0.109888454709 -965.721999979882 0.009361765421 -965.700928714696 0.021071265186 -965.756065893675 -0.055137178979 -965.760039607405 -0.003973713729 -965.760364114660 -0.000324507255 -965.760405290153 -0.000041175494 -965.760407241459 -0.000001951305 -965.760407885924 -0.000000644465 -965.760408573595 -0.000000687671 -965.760408924923 -0.000000351328 -965.760408966768 -0.000000041845 -965.760408974910 -0.000000008142 -965.760408975341 -0.000000000431 -965.760408975398 -0.000000000058 -965.760408975387 0.000000000011 -965.760408975 28 9.613868051734e+02 -5.198864583956e+03 1.799531524422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921880. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 1.45D+03 3.02D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 1.15D+03 1.16D+01. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 2.45D+00 1.89D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 2.21D-03 4.58D-03. 80 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 7.98D-07 5.60D-05. 20 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 9.38D-11 1.49D-06. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 2.73D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.00D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.771 -3.747 193.128 -3.757 -2.972 116.767 711.199 -11.958 473.946 2.412 -4.294 241.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2562.600S Fri Mar 2 17:13:38 2018 -18.80791 -18.80614 -18.79754 -18.79731 -14.21864 -14.20968 -14.08175 -10.01025 -9.99348 -9.98241 -9.98229 -9.95799 -9.95492 -9.95293 -9.94780 -9.94259 -9.94030 -9.93995 -9.93904 -9.93763 -1.11513 -1.10611 -0.95935 -0.95072 -0.92449 -0.83705 -0.80578 -0.77114 -0.74620 -0.71303 -0.71034 -0.68395 -0.66650 -0.63256 -0.59336 -0.58262 -0.56947 -0.53644 -0.52471 -0.50113 -0.49076 -0.48286 -0.47605 -0.47039 -0.46596 -0.45498 -0.44924 -0.44102 -0.42975 -0.42672 -0.41977 -0.41386 -0.40632 -0.40246 -0.38295 -0.36817 -0.36355 -0.35760 -0.34577 -0.33864 -0.30580 -0.28046 -0.27357 -0.26801 -0.26495 -0.26431 -0.26007 -0.25542 -0.24316 -0.23668 -0.21579 -0.14304 -0.13719 -0.08009 -0.07434 -0.06598 -0.05021 0.03053 0.05187 0.06139 0.06252 0.07484 0.07551 0.07710 0.09862 0.10459 0.10938 0.11471 0.12416 0.12663 0.13213 0.14243 0.14426 0.14928 0.15694 0.16281 0.17219 0.18808 0.18990 0.19568 0.20493 0.20812 0.21881 0.22683 0.23694 0.24886 0.25368 0.26619 0.26935 0.27584 0.27901 0.28412 0.29302 0.30521 0.31185 0.31618 0.32519 0.32893 0.33816 0.34633 0.35325 0.35605 0.35963 0.36294 0.36577 0.37200 0.38467 0.38850 0.39080 0.39577 0.40531 0.41512 0.42737 0.43634 0.44799 0.45607 0.46711 0.47239 0.48632 0.50096 0.51585 0.51817 0.52964 0.54345 0.54930 0.56553 0.57523 0.57969 0.58501 0.59062 0.59949 0.60986 0.61881 0.63181 0.64160 0.65709 0.66605 0.67877 0.68540 0.68805 0.71161 0.72448 0.73673 0.76625 0.77646 0.79150 0.82306 0.83414 0.87413 0.87743 0.88801 0.89591 0.90160 0.90803 0.93714 0.94011 0.95448 0.97495 0.99768 1.00984 1.03335 1.06852 1.08192 1.08915 1.11136 1.11742 1.13209 1.17593 1.19939 1.21158 1.24127 1.29334 1.30881 1.34099 1.37493 1.43085 1.46364 1.52418 1.55927 1.58435 1.71094 1.75504 22.22484 22.31361 22.50211 22.52598 22.53103 22.54527 22.55049 22.60336 22.61923 22.64118 22.68218 22.73361 22.73928 31.32154 31.35007 31.53669 41.44872 41.45378 41.53270 41.56142 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 31 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.195322 -0.221055 -0.215784 -0.209428 -0.242535 0.003933 0.017502 0.305376 0.402330 0.237972 -0.277986 -0.656120 -0.502766 0.429850 -0.408090 -0.348757 -0.383741 -0.204828 -0.205731 -0.237604 0.277441 0.291333 0.241011 0.245963 0.329446 0.291478 0.273086 0.248342 0.238972 0.236467 0.239247 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 20 O O O O N N N C C C C C C C C C C C C C -0.195322 -0.221055 -0.215784 -0.209428 -0.242535 0.003933 0.017502 0.305376 0.402330 0.237972 -0.000546 0.122187 -0.173320 0.429850 -0.116612 -0.075671 -0.135399 0.034143 0.030736 0.001643 0.00000 3.61741534e+00 -6.60775780e-01 -6.25640329e-01 3.14771064e+02 -3.74720112e+00 1.93127983e+02 -3.75713032e+00 -2.97169393e+00 1.16767040e+02 -0.0005 -0.0005 -0.0004 2.0776 7.6958 10.4046 30.6435 44.1333 54.4231 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6410 44.0916 54.4127 63.4203 72.4024 104.9922 150.9055 157.7106 169.6380 203.7628 234.2254 246.5059 277.1482 311.8995 331.7109 352.9057 363.6647 407.3164 432.3457 444.6783 494.6995 504.7113 522.9968 554.1349 594.3206 613.3244 628.4871 637.7728 674.3840 700.2105 705.2293 709.8879 736.3975 752.1904 774.4828 831.1061 840.3624 849.6512 894.7622 924.8275 955.0189 978.3305 988.2053 993.0120 999.4141 1021.3830 1046.6950 1065.7306 1084.6086 1106.2651 1111.3488 1129.9907 1151.0873 1175.5210 1184.0107 1192.3477 1210.3815 1245.0222 1274.5851 1311.3548 1344.9952 1349.9970 1356.2940 1377.8605 1389.9726 1436.4299 1439.3155 1445.1682 1464.4886 1472.8856 1484.5337 1498.7329 1565.7384 1591.4821 1602.1681 1614.6775 2986.9080 3077.9798 3109.9428 3133.9262 3139.5710 3150.6984 3159.2436 3169.4951 3173.7068 3186.0574 3189.4362 4.7980 5.4021 7.5492 8.8435 7.5024 7.2864 5.4889 7.7792 4.5364 3.8558 5.0953 1.2521 4.6003 8.2145 4.4546 5.7989 5.3812 2.8674 3.8830 6.4709 6.9007 4.6562 4.1869 5.1443 4.2056 6.3398 7.0111 7.9077 8.1955 1.9707 7.0430 7.1318 4.8665 9.8152 1.8835 2.1545 2.2455 1.2690 5.8271 1.4038 1.4320 1.3887 5.8859 1.3283 1.3196 2.4736 2.7271 2.6667 1.7042 1.3282 2.9643 1.8628 1.4131 1.0528 1.1154 9.2820 3.9957 3.0162 1.9298 1.4255 7.9492 3.0316 8.2520 7.2838 6.3631 1.3666 2.4949 3.5210 1.0964 1.4676 1.8876 2.0722 8.9984 6.3993 6.2705 6.7531 1.0346 1.0999 1.1011 1.0858 1.0881 1.0927 1.0969 1.0882 1.1018 1.0921 1.0968 0.0027 0.0062 0.0132 0.0210 0.0232 0.0473 0.0736 0.1140 0.0769 0.0943 0.1647 0.0448 0.2082 0.4708 0.2888 0.4255 0.4193 0.2803 0.4276 0.7539 0.9950 0.6988 0.6747 0.9307 0.8752 1.4051 1.6316 1.8951 2.1960 0.5693 2.0638 2.1175 1.5549 3.2720 0.6657 0.8768 0.9343 0.5397 2.7486 0.7074 0.7695 0.7831 3.3866 0.7717 0.7766 1.5204 1.7603 1.7845 1.1812 0.9577 2.1571 1.4014 1.1031 0.8571 0.9213 7.7749 3.4490 2.7546 1.8472 1.4443 8.4726 3.2553 8.9437 8.1474 7.2432 1.6614 3.0452 4.3326 1.3855 1.8759 2.4509 2.7424 12.9974 9.5495 9.4835 10.3735 5.4384 6.1393 6.2743 6.2832 6.3193 6.3908 6.4503 6.4409 6.5383 6.5319 6.5737 1.9833 0.1613 0.1056 0.7751 1.2619 3.1734 2.4699 1.7641 6.8112 2.3015 0.8499 0.7143 1.4968 0.5198 1.6969 0.6540 1.7437 0.1764 6.0499 8.4209 2.7417 1.8162 10.5786 2.2539 17.2130 0.1953 2.7036 13.7483 26.5037 35.5046 22.4714 6.2994 5.5725 9.6273 38.4674 11.7419 17.3163 2.9742 17.1372 1.2031 21.4356 1.2144 4.0628 4.6403 0.0473 11.0245 20.6379 20.9163 17.5225 5.7466 9.7103 75.3171 1.6470 0.1579 0.9194 489.2828 458.4854 127.1551 18.8998 3.5332 138.5047 75.2685 51.5153 4.9592 23.9768 26.4397 6.2054 4.8775 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