Gaussian 09 GINC-KIMIK2028 CBGUSER 000256915 EM64L-G09RevD.01 23-Feb-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 218.14729999999992 0 1 AuxInfo=1/0/N:17,13,14,11,12,9,10,16,6,7,8,15,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:28O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s3;s6;s8s9;s6;s7;s11;s12s13;s1s4s8;s2s5;s16;s9;s10;s11;s12;s13;s14;s4;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26446.inp" -scrdir="/scratch/" chk=000256915.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 000256915 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 16 17 17 17 15 16 7 8 5 15 24 16 25 7 9 11 12 10 15 10 18 19 13 20 14 21 14 22 23 17 26 27 28 1.2183 1.2113 1.3875 1.3324 1.4063 1.4171 1.0366 1.4385 1.0319 1.4264 1.4284 1.4301 1.4357 1.4322 1.5116 1.3729 1.0909 1.0924 1.3716 1.0896 1.3699 1.0917 1.429 1.0902 1.0905 1.4971 1.1 1.0992 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 15 4 4 16 7 7 9 3 3 6 3 3 10 6 6 10 8 8 9 6 6 13 7 7 14 11 11 14 12 12 13 1 1 4 2 2 5 16 16 16 26 26 27 3 4 4 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 17 17 17 8 15 24 24 16 25 25 9 11 11 6 12 12 10 15 15 10 18 18 9 19 19 13 20 20 14 21 21 14 22 22 13 23 23 4 8 8 5 17 17 26 27 28 27 28 28 118.1753 118.4209 112.8497 119.3463 118.6825 111.5824 118.4444 118.1265 118.8269 123.0464 121.671 118.4455 119.8836 123.7453 118.4062 117.8347 119.7692 119.159 121.0714 118.5114 118.8712 122.6146 120.2095 118.6771 121.1134 119.5532 118.2777 122.169 120.7796 120.7957 118.4247 120.747 120.7397 118.5133 121.0794 122.6708 115.8242 120.4544 125.7076 113.5997 111.732 113.0491 110.0491 107.8573 106.8192 107.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 15 15 24 24 5 5 24 24 4 4 25 25 9 9 11 11 7 7 11 11 7 7 9 9 3 3 6 6 3 3 15 15 3 3 10 10 6 6 18 18 6 6 20 20 7 7 21 21 11 11 22 22 2 2 2 5 5 5 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 7 7 8 8 5 5 5 5 15 15 15 15 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 6 12 10 15 16 25 16 25 1 8 1 8 2 17 2 17 3 12 3 12 10 18 10 18 13 20 13 20 14 21 14 21 9 19 9 19 1 4 1 4 8 19 8 19 14 22 14 22 13 23 13 23 12 23 12 23 26 27 28 26 27 28 -0.2412 179.7364 -0.1024 -178.7235 -87.2944 55.8618 59.087 -157.7568 -14.3882 172.9056 -158.5621 28.7317 -15.2861 170.0103 -155.9292 29.3672 0.3306 -179.6467 -179.8312 0.1915 -0.0762 179.7251 -179.9071 -0.1059 -0.0947 179.9644 179.7351 -0.2058 179.8652 -0.2845 -0.1567 179.6936 0.3486 -179.0534 178.9771 -0.4249 160.6486 -26.773 -18.0549 154.5236 -0.2418 179.1365 179.9609 -0.6609 -0.0382 -179.9709 179.9013 -0.0314 0.0232 179.9561 -179.8211 0.1118 0.0756 -179.8588 -179.9901 0.0755 109.303 -128.8033 -9.1899 -76.3208 45.573 165.1864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6741 LenP2D= 22351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.44D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00619 0.00743 0.01075 0.01308 0.01682 0.01690 0.01727 0.01907 0.01923 0.01947 0.01985 0.02073 0.02088 0.02104 0.02165 0.02245 0.02265 0.02357 0.02478 0.02946 0.03650 0.04431 0.07069 0.07397 0.12565 0.15370 0.15623 0.15999 0.16001 0.16001 0.16005 0.16014 0.16034 0.16196 0.16346 0.21903 0.22004 0.22147 0.22324 0.22639 0.23575 0.24388 0.24641 0.24881 0.25054 0.25221 0.25899 0.26745 0.31695 0.32294 0.33287 0.33748 0.33793 0.34532 0.34610 0.34721 0.34763 0.34801 0.34870 0.35813 0.37381 0.38540 0.39503 0.40423 0.40820 0.41557 0.42325 0.42672 0.43489 0.45922 0.47916 0.48820 0.49711 0.51193 0.57027 0.84765 0.97293 RFO step: Lambda=-1.96181041D-08. 1 2 0.00040949 0.00000014 0.00000008 0.00000001 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 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 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 2.41749 2.40252 2.61520 2.55397 2.63220 2.59252 1.94281 2.61648 1.93805 2.74409 2.71025 2.70574 2.70581 2.70402 2.83652 2.63483 2.07117 2.06560 2.63999 2.07217 2.63898 2.06783 2.70819 2.06991 2.06977 2.86924 2.08548 2.08516 2.08550 2.06241 2.07714 2.05003 2.15601 2.08610 1.97925 2.21783 2.05510 2.07771 2.15037 2.12703 2.07137 2.08479 2.16349 2.03985 2.07985 2.09093 2.08454 2.10772 2.06742 2.06729 2.14847 2.10078 2.07904 2.10336 2.09661 2.05814 2.12843 2.10238 2.09621 2.08459 2.10410 2.09461 2.08448 2.12731 2.16951 1.98636 2.10223 2.16971 2.01124 1.90462 1.97691 1.90492 1.90047 1.87365 1.90052 0.00016 -3.14108 -0.00050 3.14097 -3.14154 -0.00029 0.00081 -3.14112 0.00053 -3.14087 3.14131 -0.00010 -0.00009 -3.14154 -3.14130 0.00044 0.00024 3.14148 -3.14114 0.00009 -0.00032 3.14142 3.14105 -0.00039 0.00009 3.14159 -3.14129 0.00022 3.14103 -0.00039 -0.00021 3.14155 0.00042 -3.14142 -3.14105 0.00030 -3.14115 0.00025 0.00032 -3.14146 0.00002 -3.14131 3.14146 0.00013 -0.00014 3.14150 3.14154 0.00000 0.00016 -3.14142 3.14157 0.00000 0.00002 -3.14159 3.14157 -0.00005 1.01789 3.13802 -1.02475 -2.12385 -0.00373 2.11669 -0.00003 -0.00006 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00008 -0.00011 -0.00001 0.00002 -0.00003 -0.00001 -0.00010 -0.00008 -0.00007 -0.00005 0.00015 0.00012 0.00012 0.00009 -0.00004 0.00002 -0.00002 0.00004 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00009 -0.00008 0.00010 0.00011 0.00008 0.00006 -0.00010 -0.00013 0.00004 0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00007 -0.00005 -0.00006 -0.00004 -0.00004 -0.00007 -0.00001 0.00001 -0.00009 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00007 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00015 -0.00018 0.00011 -0.00002 -0.00009 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00005 0.00005 -0.00010 0.00007 -0.00012 -0.00002 0.00005 0.00009 -0.00006 -0.00004 -0.00004 0.00010 -0.00011 -0.00050 -0.00015 -0.00045 -0.00011 0.00004 0.00018 -0.00001 0.00013 0.00019 0.00030 -0.00021 -0.00010 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00010 -0.00002 0.00012 0.00020 0.00054 0.00039 0.00033 0.00019 0.00004 -0.00005 0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00018 -0.00015 -0.00032 -0.00030 -0.00027 -0.00044 -0.00004 -0.00006 -0.00001 0.00001 -0.00009 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00014 -0.00016 0.00011 -0.00003 -0.00008 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00005 0.00005 -0.00010 0.00006 -0.00011 -0.00001 0.00004 0.00008 -0.00005 -0.00006 -0.00010 0.00018 -0.00022 -0.00050 -0.00013 -0.00049 -0.00012 -0.00006 0.00010 -0.00008 0.00008 0.00034 0.00042 -0.00008 -0.00001 -0.00005 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00004 -0.00004 -0.00001 -0.00020 -0.00010 0.00022 0.00031 0.00062 0.00045 0.00023 0.00006 0.00007 -0.00003 0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00027 -0.00025 -0.00040 -0.00035 -0.00033 -0.00048 2.41745 2.40246 2.61519 2.55397 2.63211 2.59251 1.94280 2.61648 1.93806 2.74409 2.71023 2.70574 2.70581 2.70399 2.83658 2.63484 2.07116 2.06560 2.63998 2.07217 2.63897 2.06783 2.70819 2.06991 2.06977 2.86929 2.08545 2.08516 2.08551 2.06244 2.07717 2.05017 2.15585 2.08621 1.97922 2.21775 2.05509 2.07771 2.15039 2.12701 2.07139 2.08478 2.16346 2.03988 2.07985 2.09095 2.08454 2.10770 2.06742 2.06730 2.14846 2.10079 2.07905 2.10335 2.09662 2.05816 2.12841 2.10238 2.09620 2.08461 2.10410 2.09460 2.08449 2.12735 2.16948 1.98636 2.10228 2.16976 2.01115 1.90468 1.97679 1.90491 1.90051 1.87373 1.90047 0.00010 -3.14118 -0.00032 3.14074 3.14114 -0.00042 0.00033 -3.14123 0.00047 -3.14077 3.14123 -0.00001 0.00025 -3.14112 -3.14138 0.00043 0.00019 3.14147 -3.14115 0.00013 -0.00028 3.14146 3.14105 -0.00039 0.00007 3.14156 -3.14126 0.00023 3.14104 -0.00035 -0.00025 3.14154 0.00022 -3.14153 -3.14083 0.00061 -3.14053 0.00070 0.00056 -3.14140 0.00009 -3.14134 3.14153 0.00010 -0.00015 3.14149 3.14155 0.00000 0.00018 -3.14139 3.14156 -0.00001 0.00002 -3.14159 3.14157 -0.00004 1.01762 3.13777 -1.02515 -2.12420 -0.00405 2.11621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.002010 0.000409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.879003e-08 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 1 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 16 17 17 17 15 16 7 8 5 15 24 16 25 7 9 11 12 10 15 10 18 19 13 20 14 21 14 22 23 17 26 27 28 1.2793 1.2714 1.3839 1.3515 1.3929 1.3719 1.0281 1.3846 1.0256 1.4521 1.4342 1.4318 1.4319 1.4309 1.501 1.3943 1.096 1.0931 1.397 1.0965 1.3965 1.0942 1.4331 1.0954 1.0953 1.5183 1.1036 1.1034 1.1036 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 15 4 4 16 7 7 9 3 3 6 3 3 10 6 6 10 8 8 9 6 6 13 7 7 14 11 11 14 12 12 13 1 1 4 2 2 5 16 16 16 26 26 27 3 4 4 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 17 17 17 8 15 24 24 16 25 25 9 11 11 6 12 12 10 15 15 10 18 18 9 19 19 13 20 20 14 21 21 14 22 22 13 23 23 4 8 8 5 17 17 26 27 28 27 28 28 118.1671 119.0115 117.4583 123.5303 119.525 113.4029 127.0721 117.7486 119.0441 123.2073 121.8697 118.6808 119.4495 123.9588 116.8746 119.1666 119.8015 119.4353 120.7632 118.4543 118.4472 123.0985 120.3658 119.1205 120.5137 120.1271 117.9229 121.95 120.4576 120.1041 119.4383 120.5559 120.0121 119.432 121.8861 124.304 113.8099 120.4488 124.3154 115.2358 109.1267 113.2684 109.1441 108.8887 107.352 108.892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 15 15 24 24 5 5 24 24 4 4 25 25 9 9 11 11 7 7 11 11 7 7 9 9 3 3 6 6 3 3 15 15 3 3 10 10 6 6 18 18 6 6 20 20 7 7 21 21 11 11 22 22 2 2 2 5 5 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 7 7 8 8 5 5 5 5 15 15 15 15 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 6 12 10 15 16 25 16 25 1 8 1 8 2 17 2 17 3 12 3 12 10 18 10 18 13 20 13 20 14 21 14 21 9 19 9 19 1 4 1 4 8 19 8 19 14 22 14 22 13 23 13 23 12 23 12 23 26 27 28 26 27 0.009 -179.9704 -0.0286 179.9641 180.0027 -0.0165 0.0465 -179.9727 0.0304 -179.9588 179.9838 -0.0055 -0.0054 -179.9972 -179.9832 0.025 0.014 179.9933 -179.9742 0.0052 -0.0185 179.9901 179.9691 -0.0223 0.005 179.9999 -179.9825 0.0124 179.9678 -0.0224 -0.0122 179.9976 0.0239 -179.9903 -179.9687 0.017 -179.9745 0.0144 0.0186 -179.9925 0.0011 -179.984 179.9924 0.0073 -0.0083 179.9945 179.9969 -0.0003 0.0091 -179.9899 179.9989 0.0 0.0012 -179.9998 179.9984 -0.0026 58.3211 179.7951 -58.714 -121.6875 -0.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.14729999999992 AuxInfo=1/0/N:17,13,14,11,12,9,10,16,6,7,8,15,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:28O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s3;s6;s8s9;s6;s7;s11;s12s13;s1s4s8;s2s5;s16;s9;s10;s11;s12;s13;s14;s4;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.879326 0.000000 3.542682 4.466960 0.000000 2.296726 2.750600 2.822131 0.000000 2.737064 2.302805 4.186569 1.406277 0.000000 5.027161 6.802767 2.457315 5.074923 6.447869 0.000000 4.712900 5.736546 1.387550 4.193593 5.569464 1.426438 0.000000 2.399466 4.462017 1.332389 2.481882 3.775689 2.765889 2.333754 0.000000 4.232308 6.772808 2.829462 4.862477 6.145053 1.428443 2.448733 2.411120 0.000000 2.870607 5.731985 2.438594 3.738398 4.925529 2.423393 2.783353 1.432249 1.372928 0.000000 6.443546 8.088539 3.743565 6.454082 7.838513 1.430064 2.459053 4.194026 2.512658 3.750487 0.000000 5.951336 6.234253 2.425770 5.043978 6.361672 2.477246 1.435715 3.637480 3.768024 4.219035 2.831308 0.000000 7.339774 8.409356 4.195946 6.988672 8.371838 2.429065 2.808730 4.983597 3.752661 4.851911 1.371624 2.433210 0.000000 7.126591 7.570138 3.674538 6.376218 7.713588 2.822475 2.424496 4.757597 4.249879 5.042220 2.435067 1.369928 1.429023 0.000000 1.218260 3.467660 2.444714 1.417149 2.425480 4.277214 3.720470 1.511645 3.777611 2.521553 5.705493 4.869218 6.459087 6.103550 0.000000 3.464373 1.211320 4.814700 2.447182 1.438493 7.141664 6.175459 4.550405 6.925443 5.743506 8.502755 6.835688 8.948994 8.195923 3.267552 0.000000 4.385619 2.413630 6.275954 3.754646 2.456632 8.556682 7.645997 5.892361 8.227996 6.975119 9.938336 8.332428 10.429087 9.692760 4.493825 1.497133 0.000000 4.932493 7.758366 3.920273 5.832545 7.065177 2.179184 3.437472 3.416281 1.090850 2.149602 2.750817 4.650502 4.113581 4.900765 4.668667 7.865622 9.110233 0.000000 2.562619 6.013129 3.398734 4.027650 5.006590 3.435098 3.873601 2.180758 2.166825 1.092437 4.671714 5.308880 5.855038 6.122770 2.692520 5.853693 6.921282 2.524793 0.000000 6.933102 8.936074 4.624513 7.218766 8.585751 2.174326 3.440634 4.847337 2.742528 4.105797 1.089575 3.920870 2.147796 3.431505 6.337979 9.291694 10.688513 2.529464 4.857396 0.000000 6.084397 5.711391 2.626610 4.818024 6.028758 3.453572 2.176769 3.954266 4.623963 4.829029 3.922801 1.091748 3.438648 2.158981 4.930972 6.388598 7.873308 5.584751 5.887349 5.012309 0.000000 8.399434 9.461782 5.285342 8.075232 9.459122 3.426039 3.898458 6.057026 4.652401 5.838666 2.144973 3.402422 1.090159 2.171094 7.540648 10.027128 11.509710 4.836988 6.800473 2.492785 4.320292 0.000000 8.075765 8.145743 4.565673 7.146196 8.436916 3.912430 3.424191 5.734353 5.340168 6.110697 3.405232 2.143134 2.172335 1.090485 7.010184 8.844989 10.337875 5.971028 7.196031 4.311356 2.508618 2.468499 0.000000 3.191150 2.676025 2.496053 1.036594 2.045548 4.914391 3.807334 2.680857 4.999853 4.080833 6.206926 4.401761 6.547493 5.762191 2.126670 2.740902 4.161433 6.045265 4.599379 7.079702 4.008017 7.619363 6.430807 0.000000 2.611615 3.180445 4.780450 2.027294 1.031874 6.855987 6.140823 4.127061 6.360630 5.062289 8.269906 7.064904 8.925304 8.386343 2.680488 2.132611 2.633132 7.184599 4.934936 8.927233 6.834083 10.011235 9.170846 2.884250 0.000000 4.154802 3.081491 6.603335 4.122776 2.880395 8.729614 7.966814 6.017155 8.233191 6.926128 10.135141 8.796202 10.748629 10.135625 4.559093 2.161250 1.100015 9.027971 6.710013 10.800383 8.451458 11.831954 10.856838 4.724792 2.740597 0.000000 4.922390 3.190261 6.766537 4.066485 2.675996 9.079776 8.146371 6.398512 8.756756 7.493367 10.464563 8.805751 10.939346 10.174940 4.983531 2.176744 1.099188 9.642825 7.428272 11.224467 8.311227 12.021825 10.799911 4.465736 2.676151 1.777582 0.000000 5.262822 2.588039 6.890341 4.577204 3.385768 9.199400 8.221485 6.632580 8.961490 7.759308 10.543283 8.791325 10.950261 10.139196 5.319211 2.142877 1.103515 9.866277 7.763844 11.330393 8.252127 12.014345 10.713890 4.817746 3.706143 1.769253 1.771034 0.000000 1.2291469 0.2149903 0.1889620 -10.00986 -10.00890 -9.96058 -9.95512 -9.93601 -9.93274 -9.92427 -9.92254 -9.92206 -9.92097 -9.91731 -9.90397 -0.99812 -0.98148 -0.91051 -0.88965 -0.79558 -0.76093 -0.75162 -0.70657 -0.69035 -0.67574 -0.61653 -0.59033 -0.56133 -0.55510 -0.55023 -0.49611 -0.48927 -0.47533 -0.46913 -0.43978 -0.42282 -0.41994 -0.41092 -0.40257 -0.39899 -0.38709 -0.37399 -0.37158 -0.36849 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1.30559 1.40575 1.44080 1.46573 1.48039 1.64613 1.69644 22.26124 22.39103 22.43615 22.49306 22.55135 22.56177 22.60641 22.62659 22.66383 22.67682 22.74890 22.77320 31.41025 31.48515 31.55055 41.53058 41.55738 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75076 -18.74734 -14.05287 -14.05163 -14.01502 -10.00986 -10.00890 -9.96058 -9.95512 -9.93601 -9.93274 -9.92427 -9.92254 -9.92206 -9.92097 -9.91731 -9.90397 -0.99812 -0.98148 -0.91051 -0.88965 -0.79558 -0.76093 -0.75162 -0.70657 -0.69035 -0.67574 -0.61653 -0.59033 -0.56133 -0.55510 -0.55023 -0.49611 -0.48927 -0.47533 -0.46913 -0.43978 -0.42282 -0.41994 -0.41092 -0.40257 -0.39899 -0.38709 -0.37399 -0.37158 -0.36849 -0.36207 -0.35179 -0.33059 -0.32874 -0.32438 -0.31715 -0.29096 -0.26501 -0.24661 -0.23820 -0.22795 -0.22570 -0.21509 -0.20230 -0.10236 -0.07168 -0.03654 -0.02986 -0.01080 0.04828 0.05603 0.07832 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85925 0.97083 0.83611 1.25909 1.09157 1.06291 0.37646 0.27960 0.35023 1.13245 0.85924 0.97409 0.83114 1.26189 1.06154 1.08756 0.37235 0.29465 0.32959 1.15971 0.83030 0.88243 0.76323 1.00657 1.08599 0.84455 0.04005 0.14285 0.28070 1.15927 0.83103 0.83430 0.75029 0.85936 1.04131 1.15908 0.09229 0.21399 0.40191 1.15932 0.83102 0.83927 0.72689 0.85396 1.06593 1.12997 0.10126 0.25035 0.35876 1.17432 0.81387 0.76022 0.39282 0.92912 0.91885 0.77643 -0.18612 -0.18661 0.19036 1.17435 0.81382 0.76495 0.40181 0.86169 0.93947 0.78983 0.13296 -0.01070 0.20924 1.17437 0.81390 0.76875 0.42393 0.90865 0.89110 0.78389 -0.01255 0.03682 0.21892 1.17438 0.81397 0.75727 0.53399 0.94788 0.92873 0.74464 0.06497 0.10737 0.22929 1.17435 0.81403 0.75531 0.52510 0.93411 0.94107 0.75556 0.01723 0.15582 0.21556 1.17435 0.81402 0.75419 0.53588 0.91723 0.94447 0.76983 0.09043 0.14719 0.23965 1.17438 0.81400 0.75766 0.52955 0.94387 0.92248 0.75505 0.04065 0.16155 0.22231 1.17439 0.81410 0.75610 0.53102 0.94576 0.91831 0.75451 0.15264 -0.03017 0.22677 1.17439 0.81411 0.75732 0.52637 0.92979 0.93369 0.75584 -0.02092 0.11364 0.23202 1.17451 0.81388 0.79674 0.24182 0.91772 0.83440 0.75403 0.11963 0.06731 0.12484 1.17457 0.81414 0.80282 0.21146 0.91627 0.80496 0.76360 0.06791 0.09582 0.10293 1.17414 0.81433 0.72598 0.71155 0.87256 0.94452 0.94293 0.14216 0.24546 0.22152 0.51659 0.23228 0.50904 0.21562 0.51779 0.24107 0.51288 0.21809 0.51781 0.24578 0.51729 0.24336 0.47620 0.17340 0.48948 0.19023 0.50517 0.24304 0.50672 0.24698 0.50332 0.23687 2.2033 1.0263 -1.7289 2.9828 -66.8041 -95.8788 -103.1852 -3.2612 7.6900 2.6383 21.8186 -7.2561 -14.5625 -3.2612 7.6900 2.6383 -31.9655 4.9259 4.6279 52.2718 12.0011 -10.9534 -1.6138 7.2263 -9.0450 4.5414 -4861.5023 -983.9564 -225.5534 -33.4780 53.0839 43.7985 -6.0873 -36.9619 -33.2648 -1151.4683 -1116.3256 -221.5381 13.9222 19.8859 17.6842 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 0 218.14729999999992 AuxInfo=1/0/N:17,13,14,11,12,9,10,16,6,7,8,15,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:28O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s3;s6;s8s9;s6;s7;s11;s12s13;s1s4s8;s2s5;s16;s9;s10;s11;s12;s13;s14;s4;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854844 0.000000 3.625397 4.611107 0.000000 2.317935 2.717769 2.666256 0.000000 2.726389 2.305982 4.056774 1.392901 0.000000 5.125434 7.086383 2.479088 4.998381 6.377584 0.000000 4.799891 5.812628 1.383904 4.049388 5.438436 1.452107 0.000000 2.460496 4.930110 1.351500 2.407870 3.708892 2.788883 2.346811 0.000000 4.317104 7.279244 2.852097 4.835205 6.119727 1.434200 2.470799 2.427488 0.000000 2.925709 6.334577 2.456530 3.721261 4.904700 2.447175 2.804259 1.430904 1.394293 0.000000 6.546287 8.297296 3.764694 6.372974 7.761485 1.431814 2.485455 4.218743 2.521173 3.778060 0.000000 6.039495 6.047084 2.422270 4.871900 6.198446 2.490647 1.431851 3.651008 3.782177 4.236107 2.851212 0.000000 7.464637 8.434685 4.227301 6.890695 8.276784 2.454407 2.843731 5.027014 3.785845 4.900637 1.397022 2.457409 0.000000 7.245832 7.410137 3.699836 6.243971 7.584559 2.847278 2.451044 4.797553 4.280306 5.084539 2.456667 1.396488 1.433115 0.000000 1.279280 4.088456 2.431802 1.371903 2.382401 4.289877 3.707845 1.501021 3.797980 2.528643 5.719286 4.852610 6.483678 6.117353 0.000000 4.110257 1.271361 4.841595 2.399597 1.384582 7.289022 6.169237 4.804652 7.230115 6.110085 8.606180 6.666846 8.937216 8.060660 3.645902 0.000000 4.981402 2.469447 6.312955 3.751522 2.452546 8.729955 7.659713 6.140064 8.561562 7.357079 10.073719 8.185169 10.445221 9.578959 4.832263 1.518336 0.000000 5.010339 8.337965 3.948106 5.828904 7.061990 2.191614 3.468829 3.433842 1.096014 2.169928 2.767716 4.675009 4.155944 4.939647 4.694805 8.228404 9.513947 0.000000 2.586878 6.765274 3.414725 4.055079 5.026012 3.460947 3.894531 2.175404 2.191659 1.093070 4.703753 5.326014 5.907992 6.166920 2.705793 6.340289 7.433688 2.551931 0.000000 7.044903 9.251165 4.657677 7.171565 8.541448 2.186465 3.477445 4.882819 2.761542 4.145803 1.096546 3.947757 2.170187 3.454881 6.368573 9.475330 10.911674 2.554904 4.904069 0.000000 6.165692 5.316417 2.620137 4.617746 5.835575 3.470578 2.171402 3.966866 4.640400 4.844353 3.945214 1.094248 3.462508 2.182851 4.907591 6.090921 7.597046 5.610616 5.900966 5.041737 0.000000 8.526630 9.473047 5.322341 7.984882 9.369909 3.448999 3.938953 6.102546 4.681112 5.886111 2.164834 3.440987 1.095351 2.190124 7.568957 10.011218 11.522499 4.872264 6.852016 2.503187 4.361090 0.000000 8.189405 7.830041 4.583081 6.991590 8.280533 3.942428 3.445851 5.769993 5.375582 6.153180 3.440529 2.163310 2.189996 1.095277 7.014629 8.609986 10.118838 6.018433 7.240503 4.349784 2.523459 2.509673 0.000000 3.258425 2.366661 2.300814 1.028091 2.077924 4.775173 3.604596 2.597583 4.913341 4.023248 6.055625 4.171245 6.378317 5.566663 2.120679 2.566009 4.067304 5.976701 4.585840 6.957576 3.757784 7.457840 6.216168 0.000000 2.300524 3.266753 4.601360 2.031445 1.025570 6.737547 5.975496 3.962338 6.263416 4.943186 8.157768 6.891079 8.813442 8.251165 2.479125 2.163527 2.707670 7.108425 4.837628 8.843276 6.642956 9.908212 9.020498 2.933912 0.000000 5.699770 2.789712 6.857611 4.394024 3.182729 9.286392 8.172486 6.765714 9.176993 8.004741 10.602030 8.612572 10.912318 9.992534 5.510369 2.149721 1.103586 10.142514 8.112669 11.464189 7.966086 11.976524 10.476867 4.605588 3.477884 0.000000 4.639548 3.375357 6.609064 3.948460 2.555718 8.923160 7.988182 6.208661 8.576571 7.286197 10.314477 8.677082 10.820917 10.072065 4.779226 2.201484 1.103417 9.455575 7.199600 11.075658 8.201114 11.911919 10.700210 4.505930 2.364673 1.795509 0.000000 5.696042 2.792288 6.856048 4.392277 3.180421 9.284103 8.170887 6.763255 9.174116 8.001726 10.599738 8.611641 10.910521 9.991392 5.507577 2.149954 1.103598 10.139328 8.109186 11.461530 7.965860 11.974677 10.476119 4.604874 3.474233 1.778284 1.795557 0.000000 1.0565411 0.2191576 0.1817156 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6715 LenP2D= 22212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.67D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.268517905583 -777.101759647448 0.166758258134 -777.494625038621 -0.392865391173 -777.552500819916 -0.057875781295 -777.582130685898 -0.029629865981 -777.587017515477 -0.004886829580 -777.587613656260 -0.000596140783 -777.587679158031 -0.000065501771 -777.587690687532 -0.000011529501 -777.587821426624 -0.000130739092 -777.587821305385 0.000000121240 -777.587821669776 -0.000000364391 -777.587821726874 -0.000000057099 -777.587821745530 -0.000000018656 -777.587821747864 -0.000000002334 -777.587821747990 -0.000000000125 -777.587821748019 -0.000000000029 -777.587821748022 -0.000000000003 -777.587821748 18 7.745446935242e+02 -3.998621291144e+03 1.354285979496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.66849037e-01 4.03763113e-01 -6.80210153e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.031378663 0.056644131 0.027150818 0.032464608 -0.048413720 0.039408308 0.002345932 -0.013861449 -0.005023649 0.012038930 -0.017055231 0.007960960 -0.009514000 0.011530217 0.005157005 0.008780725 0.005579064 0.001989674 -0.010579006 -0.012200791 -0.002906156 -0.008144863 0.006724473 0.001154997 0.013917980 0.000628624 0.001261869 -0.015878450 0.004722899 0.000995916 -0.007090094 0.016410918 0.002145870 -0.020803745 0.005209387 -0.000915204 0.009748068 -0.015512309 -0.001826924 0.019162259 -0.005527291 0.000731285 0.023279688 -0.050294404 -0.032695062 -0.014360477 0.043035690 -0.045260583 -0.018663107 -0.000573670 0.004348929 0.001998200 0.002855173 0.000442501 -0.000871452 -0.000083824 0.000063844 0.003247986 0.003389514 0.000909156 -0.001786554 -0.000377880 -0.000193416 0.003760929 0.000443285 0.000422274 0.000555523 -0.003399212 -0.000535450 0.003344889 0.011118538 -0.000903435 -0.001128993 -0.006655513 -0.000649913 0.000942460 0.004289698 0.000908031 0.001320699 0.001486378 -0.004221636 0.003290527 -0.000112698 0.000079990 0.056644131 0.016277417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.610958417486 -777.610976622704 -0.000018205218 -777.610976584298 0.000000038405 -777.610976639639 -0.000000055341 -777.610976645887 -0.000000006248 -777.610976646305 -0.000000000417 -777.610976646366 -0.000000000062 -777.610976646380 -0.000000000014 -777.610976646383 -0.000000000003 -777.610976646 9 7.739684593387e+02 -3.976298692691e+03 1.343288797337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746445 -18.740784 -14.075240 -14.070653 -14.019546 -10.013347 -10.012143 -9.965975 -9.960166 -9.941253 -9.938373 -9.928553 -9.928099 -9.927649 -9.926977 -9.921746 -9.911404 -0.991230 -0.950748 -0.906837 -0.888250 -0.796152 -0.781158 -0.750441 -0.708479 -0.688265 -0.678946 -0.621319 -0.593766 -0.591039 -0.563284 -0.559320 -0.493808 -0.492493 -0.484397 -0.474397 -0.433636 -0.425039 -0.421689 -0.416784 -0.403409 -0.399047 -0.386892 -0.377006 -0.376214 -0.370759 -0.360937 -0.348727 -0.338891 -0.331242 -0.326640 -0.312577 -0.292016 -0.277984 -0.244838 -0.240455 -0.226690 -0.220940 -0.212185 -0.196604 -0.109799 -0.076812 -0.040825 -0.029519 -0.006378 0.050647 0.054266 0.082364 0.089961 0.098194 0.103629 0.113599 0.113748 0.121452 0.123315 0.132423 0.141617 0.150653 0.156778 0.164806 0.171101 0.179576 0.197849 0.206595 0.214210 0.220452 0.227193 0.230974 0.243273 0.245806 0.252169 0.261641 0.270117 0.277615 0.283641 0.292942 0.297863 0.310580 0.314908 0.320557 0.322547 0.333353 0.344119 0.348495 0.348604 0.357661 0.358237 0.363632 0.372135 0.382290 0.389545 0.393723 0.402906 0.415412 0.425573 0.432843 0.438329 0.448027 0.460089 0.464125 0.490384 0.502564 0.505259 0.541490 0.544946 0.555787 0.563177 0.568749 0.579011 0.605213 0.613314 0.619141 0.632240 0.657135 0.677959 0.678365 0.687564 0.717018 0.732198 0.746951 0.752860 0.787211 0.795268 0.797052 0.839032 0.847620 0.879477 0.907599 0.913006 0.927155 0.936984 0.942896 0.963303 0.974896 0.987370 1.022263 1.050051 1.060031 1.075863 1.092387 1.117820 1.127187 1.152480 1.186435 1.201154 1.212654 1.257425 1.286075 1.346692 1.399530 1.442032 1.456820 1.482871 1.635226 1.696499 22.255466 22.383767 22.425180 22.487782 22.551269 22.556749 22.597922 22.615740 22.652129 22.666501 22.736040 22.754989 31.410896 31.484937 31.549489 41.532165 41.550753 29.118140 29.118065 22.045366 22.044359 22.045164 15.958741 15.955742 15.953481 15.953693 15.953614 15.954311 15.953947 15.955227 15.955170 15.955886 15.954183 15.955372 2.117493 2.524124 2.597858 1.850211 1.741945 1.917742 1.649443 1.686891 1.650781 1.586473 1.700679 1.582420 1.607887 1.699106 1.498370 1.589771 1.553903 1.539137 1.249845 1.551066 1.239261 1.341110 1.542611 1.312881 1.092600 1.412055 1.136285 1.360743 1.482903 2.083232 2.159785 1.300533 1.453761 1.530908 1.344155 1.179529 1.961387 1.347542 2.000914 1.283586 2.195130 2.404015 2.093699 1.685207 1.563300 1.603767 1.955796 1.963596 1.965429 1.813969 1.827243 1.383978 1.377186 1.341788 1.926392 1.426852 1.217332 1.422263 1.241340 1.231224 1.398691 1.561995 0.987287 1.486574 2.131065 1.292792 1.134227 1.545842 1.512937 1.784165 1.438619 1.296466 1.306632 1.428929 1.254319 1.280432 1.451928 1.811656 1.364872 1.809425 1.347849 1.836634 1.336210 1.806870 2.347303 1.674440 1.374170 1.648989 2.070880 1.461124 1.763638 2.093218 2.842172 2.124357 1.519260 2.709679 2.563237 1.572225 2.092568 1.558764 2.494468 2.395684 2.306382 3.305147 2.179924 1.551312 2.961631 1.958943 2.333972 1.922225 2.267716 2.280480 2.004294 2.997983 2.478670 2.698577 2.564623 2.163880 2.729569 2.512380 2.297756 2.326872 2.070047 2.659437 2.758243 2.516438 2.650022 2.913284 2.749700 2.791184 2.763857 2.846085 2.863738 2.881831 2.852153 2.793754 2.797685 2.849492 2.937780 2.527501 2.853301 2.811577 2.749818 2.720173 2.692719 2.748367 2.795531 2.618591 2.706987 2.705790 2.710072 3.696976 2.934852 3.588995 3.221870 4.042847 5.103078 5.119769 57.412582 57.407600 57.413707 57.408360 57.403186 57.406399 57.385697 57.394905 57.398682 57.398551 57.392149 57.378793 80.094799 80.052538 80.067865 105.847594 105.844086 7.739684593387D+02 PT3290.500S 2018-02-23T14:27:17.000+01:00 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 O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.218496 -0.204492 -0.036375 -0.342834 -0.316750 0.416744 -0.077416 -0.007774 -0.302477 -0.288146 -0.387239 -0.321491 -0.243447 -0.216255 0.155122 0.245505 -0.795164 0.251130 0.275346 0.241141 0.269032 0.236416 0.239344 0.350400 0.320285 0.251789 0.246294 0.259808 0.00000 -10.01335 -10.01214 -9.96598 -9.96017 -9.94125 -9.93837 -9.92855 -9.92810 -9.92765 -9.92698 -9.92175 -9.91140 -0.99123 -0.95075 -0.90684 -0.88825 -0.79615 -0.78116 -0.75044 -0.70848 -0.68827 -0.67895 -0.62132 -0.59377 -0.59104 -0.56328 -0.55932 -0.49381 -0.49249 -0.48440 -0.47440 -0.43364 -0.42504 -0.42169 -0.41678 -0.40341 -0.39905 -0.38689 -0.37701 -0.37621 -0.37076 -0.36094 -0.34873 -0.33889 -0.33124 -0.32664 -0.31258 -0.29202 -0.27798 -0.24484 -0.24045 -0.22669 -0.22094 -0.21218 -0.19660 -0.10980 -0.07681 -0.04082 -0.02952 -0.00638 0.05065 0.05427 0.08236 0.08996 0.09819 0.10363 0.11360 0.11375 0.12145 0.12332 0.13242 0.14162 0.15065 0.15678 0.16481 0.17110 0.17958 0.19785 0.20659 0.21421 0.22045 0.22719 0.23097 0.24327 0.24581 0.25217 0.26164 0.27012 0.27761 0.28364 0.29294 0.29786 0.31058 0.31491 0.32056 0.32255 0.33335 0.34412 0.34850 0.34860 0.35766 0.35824 0.36363 0.37214 0.38229 0.38954 0.39372 0.40291 0.41541 0.42557 0.43284 0.43833 0.44803 0.46009 0.46413 0.49038 0.50256 0.50526 0.54149 0.54495 0.55579 0.56318 0.56875 0.57901 0.60521 0.61331 0.61914 0.63224 0.65713 0.67796 0.67836 0.68756 0.71702 0.73220 0.74695 0.75286 0.78721 0.79527 0.79705 0.83903 0.84762 0.87948 0.90760 0.91301 0.92715 0.93698 0.94290 0.96330 0.97490 0.98737 1.02226 1.05005 1.06003 1.07586 1.09239 1.11782 1.12719 1.15248 1.18644 1.20115 1.21265 1.25743 1.28607 1.34669 1.39953 1.44203 1.45682 1.48287 1.63523 1.69650 22.25547 22.38377 22.42518 22.48778 22.55127 22.55675 22.59792 22.61574 22.65213 22.66650 22.73604 22.75499 31.41090 31.48494 31.54949 41.53217 41.55075 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85920 0.97093 0.86451 1.25067 1.07087 1.05281 0.42402 0.27874 0.40146 1.13253 0.85921 0.97318 0.85922 1.25457 1.07909 1.04207 0.41654 0.27757 0.39161 1.15971 0.83031 0.88023 0.77378 1.02684 1.06556 0.84162 0.08641 0.11527 0.29053 1.15912 0.83111 0.83118 0.72037 0.87307 1.04447 1.18655 0.07554 0.15070 0.44344 1.15917 0.83113 0.83558 0.68995 0.86860 1.02868 1.19831 0.10309 0.11743 0.46717 1.17435 0.81389 0.75942 0.41045 0.92380 0.91671 0.76867 -0.19964 -0.18911 0.21078 1.17437 0.81383 0.76514 0.40699 0.86116 0.93995 0.78094 0.13774 -0.03173 0.21365 1.17438 0.81391 0.76784 0.42472 0.91366 0.88752 0.77607 0.00601 -0.00728 0.22409 1.17441 0.81400 0.75677 0.55313 0.94389 0.92947 0.73044 0.08414 0.08574 0.23445 1.17436 0.81406 0.75509 0.53488 0.92335 0.95096 0.74604 -0.00373 0.16031 0.22430 1.17438 0.81404 0.75338 0.55422 0.91649 0.93887 0.75856 0.09237 0.13691 0.24560 1.17440 0.81401 0.75714 0.54403 0.94031 0.92330 0.74527 0.05277 0.14200 0.22695 1.17442 0.81413 0.75622 0.54069 0.94130 0.91523 0.74421 0.14174 -0.02597 0.24034 1.17443 0.81414 0.75740 0.53823 0.91778 0.93875 0.74392 -0.02516 0.11583 0.24286 1.17445 0.81402 0.78734 0.22147 0.91374 0.83551 0.76779 0.09942 0.03326 0.17330 1.17454 0.81427 0.79572 0.20467 0.91184 0.82714 0.74488 0.06250 0.03091 0.16494 1.17418 0.81436 0.72675 0.71155 0.86285 0.93611 0.94260 0.14024 0.21098 0.23882 0.51400 0.23715 0.50744 0.21294 0.51452 0.24681 0.51155 0.22019 0.51510 0.25039 0.51472 0.24793 0.46288 0.15418 0.47667 0.17638 0.50341 0.23955 0.50946 0.27150 0.50342 0.23957 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 O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.305742 -0.285586 -0.070248 -0.315554 -0.299102 0.410676 -0.062042 0.019069 -0.306433 -0.279644 -0.384825 -0.320185 -0.242308 -0.218176 0.179693 0.268599 -0.758445 0.248850 0.279624 0.238674 0.268259 0.234514 0.237346 0.382944 0.346949 0.257042 0.219042 0.257010 0.00000 9.50049486e-01 3.56476464e-01 1.07829232e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4148 0.9061 0.0274 2.5793 -66.2981 -103.6817 -102.0486 -4.2002 0.5190 -0.0727 24.3780 -13.0056 -11.3725 -4.2002 0.5190 -0.0727 -29.3007 -4.0594 8.5279 79.1909 17.2955 1.5659 -10.0693 -0.1668 4.2907 -0.1234 -4847.6561 -1316.3602 -113.0324 -99.4140 -23.1039 -49.4941 2.5157 -48.1375 4.3261 -1255.9143 -1086.1234 -251.3440 -1.4683 -17.4847 16.0904 0 -777.6109766 4.179E-9 1.63E-5 18.1244701,-9.6693176,-8.4551524,-3.122739,0.3858885,-0.0540726 C01[X(C12H11N3O2)] 0.9500495 0.3564765 0.0107829 @ 0.000021805 -0.000016586 -0.000006981 -0.000029339 0.000056870 -0.000001087 0.000013750 0.000000662 -0.000012945 -0.000051758 0.000014493 -0.000017856 0.000052543 -0.000009287 0.000008902 0.000005811 0.000005116 0.000004134 -0.000013091 -0.000005882 -0.000008702 0.000008850 0.000007327 0.000030111 0.000003380 -0.000013003 -0.000000490 -0.000001954 -0.000008038 -0.000015654 -0.000001176 -0.000013414 -0.000000142 0.000002666 -0.000002963 0.000004812 -0.000002713 -0.000006832 -0.000001021 -0.000005061 -0.000003807 -0.000001130 -0.000035458 0.000005322 0.000005586 0.000044369 -0.000048314 0.000004411 -0.000031281 -0.000001396 0.000015007 0.000002385 -0.000004632 0.000000463 0.000006688 -0.000001421 0.000003832 0.000002081 -0.000010696 -0.000001115 -0.000001222 -0.000004773 -0.000001178 -0.000002771 -0.000006900 -0.000001064 -0.000007337 -0.000006128 -0.000001634 0.000009309 0.000018008 0.000005892 -0.000002200 0.000008955 0.000004826 0.000003621 0.000016908 -0.000003768 0.000008111 0.000013817 -0.000006035 -0.000000007 0.000016592 -0.000007172 218.14729999999992 AuxInfo=1/0/N:17,13,14,11,12,9,10,16,6,7,8,15,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:28O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s3;s6;s8s9;s6;s7;s11;s12s13;s1s4s8;s2s5;s16;s9;s10;s11;s12;s13;s14;s4;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000256915 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,13,14,11,12,9,10,16,6,7,8,15,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:28O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s3;s6;s8s9;s6;s7;s11;s12s13;s1s4s8;s2s5;s16;s9;s10;s11;s12;s13;s14;s4;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27333.inp" -scrdir="/scratch/" chk=000256915-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 000256915 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000058 0.000016 0.005125 0.001554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.541117e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.4304087622 192 452 192 60 60 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 28 28 28 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 0 218.14729999999992 AuxInfo=1/0/N:17,13,14,11,12,9,10,16,6,7,8,15,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:28O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s3;s6;s8s9;s6;s7;s11;s12s13;s1s4s8;s2s5;s16;s9;s10;s11;s12;s13;s14;s4;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854845 0.000000 3.625397 4.611108 0.000000 2.317936 2.717769 2.666256 0.000000 2.726388 2.305982 4.056774 1.392901 0.000000 5.125435 7.086384 2.479088 4.998382 6.377583 0.000000 4.799892 5.812629 1.383904 4.049389 5.438436 1.452108 0.000000 2.460496 4.930111 1.351501 2.407870 3.708892 2.788884 2.346812 0.000000 4.317104 7.279245 2.852097 4.835205 6.119726 1.434200 2.470799 2.427489 0.000000 2.925710 6.334577 2.456531 3.721262 4.904700 2.447175 2.804260 1.430904 1.394293 0.000000 6.546288 8.297296 3.764694 6.372974 7.761485 1.431815 2.485456 4.218743 2.521173 3.778060 0.000000 6.039494 6.047084 2.422270 4.871900 6.198446 2.490647 1.431851 3.651008 3.782177 4.236106 2.851212 0.000000 7.464638 8.434686 4.227302 6.890696 8.276784 2.454408 2.843731 5.027015 3.785846 4.900637 1.397022 2.457410 0.000000 7.245833 7.410137 3.699837 6.243972 7.584560 2.847278 2.451044 4.797554 4.280306 5.084540 2.456667 1.396489 1.433115 0.000000 1.279280 4.088456 2.431802 1.371904 2.382400 4.289877 3.707845 1.501021 3.797980 2.528643 5.719286 4.852610 6.483678 6.117353 0.000000 4.110257 1.271360 4.841595 2.399597 1.384583 7.289023 6.169238 4.804653 7.230115 6.110086 8.606181 6.666846 8.937217 8.060661 3.645902 0.000000 4.981402 2.469446 6.312955 3.751522 2.452546 8.729955 7.659713 6.140063 8.561561 7.357080 10.073719 8.185168 10.445221 9.578959 4.832262 1.518335 0.000000 5.010339 8.337965 3.948106 5.828904 7.061990 2.191614 3.468829 3.433842 1.096014 2.169927 2.767717 4.675009 4.155945 4.939648 4.694804 8.228404 9.513946 0.000000 2.586878 6.765275 3.414725 4.055079 5.026012 3.460948 3.894531 2.175404 2.191659 1.093070 4.703754 5.326014 5.907993 6.166920 2.705793 6.340290 7.433687 2.551931 0.000000 7.044903 9.251165 4.657677 7.171566 8.541448 2.186465 3.477446 4.882819 2.761542 4.145803 1.096546 3.947758 2.170187 3.454882 6.368574 9.475330 10.911674 2.554905 4.904069 0.000000 6.165693 5.316417 2.620137 4.617746 5.835575 3.470579 2.171403 3.966867 4.640401 4.844354 3.945215 1.094248 3.462508 2.182852 4.907591 6.090922 7.597046 5.610616 5.900966 5.041738 0.000000 8.526630 9.473047 5.322340 7.984882 9.369908 3.448999 3.938953 6.102546 4.681111 5.886110 2.164833 3.440987 1.095350 2.190124 7.568957 10.011218 11.522498 4.872264 6.852016 2.503187 4.361090 0.000000 8.189405 7.830042 4.583081 6.991590 8.280533 3.942428 3.445851 5.769993 5.375582 6.153180 3.440528 2.163310 2.189995 1.095277 7.014629 8.609985 10.118838 6.018433 7.240503 4.349784 2.523458 2.509673 0.000000 3.258426 2.366661 2.300814 1.028091 2.077924 4.775174 3.604596 2.597583 4.913341 4.023248 6.055625 4.171244 6.378317 5.566664 2.120680 2.566009 4.067304 5.976702 4.585840 6.957577 3.757784 7.457840 6.216168 0.000000 2.300524 3.266753 4.601359 2.031445 1.025570 6.737546 5.975496 3.962337 6.263415 4.943186 8.157768 6.891078 8.813442 8.251165 2.479124 2.163528 2.707670 7.108425 4.837628 8.843276 6.642956 9.908211 9.020497 2.933912 0.000000 5.699770 2.789712 6.857611 4.394024 3.182730 9.286392 8.172486 6.765713 9.176993 8.004742 10.602030 8.612572 10.912319 9.992535 5.510369 2.149721 1.103586 10.142514 8.112669 11.464189 7.966086 11.976524 10.476867 4.605587 3.477884 0.000000 4.639549 3.375357 6.609065 3.948461 2.555718 8.923160 7.988183 6.208662 8.576572 7.286198 10.314478 8.677082 10.820918 10.072066 4.779226 2.201484 1.103417 9.455575 7.199600 11.075659 8.201115 11.911919 10.700210 4.505930 2.364674 1.795509 0.000000 5.696042 2.792288 6.856047 4.392276 3.180421 9.284103 8.170887 6.763254 9.174116 8.001726 10.599738 8.611641 10.910521 9.991392 5.507576 2.149954 1.103598 10.139327 8.109185 11.461530 7.965860 11.974676 10.476119 4.604874 3.474233 1.778284 1.795557 0.000000 C12H11N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:17,13,14,11,12,9,10,16,6,7,8,15,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:28O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s3;s6;s8s9;s6;s7;s11;s12s13;s1s4s8;s2s5;s16;s9;s10;s11;s12;s13;s14;s4;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0565409 0.2191576 0.1817156 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= 7750 NPrTT= 40293 LenC2= 6715 LenP2D= 22212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.67D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.270925896493 -776.945348367283 0.325577529210 -777.535410176910 -0.590061809627 -777.592795570097 -0.057385393187 -777.602509939727 -0.009714369630 -777.610305292987 -0.007795353260 -777.611002752942 -0.000697459955 -777.611073569252 -0.000070816310 -777.611081712868 -0.000008143616 -777.610983333593 0.000098379275 -777.610980914531 0.000002419062 -777.610983676428 -0.000002761897 -777.610983670555 0.000000005873 -777.610983723085 -0.000000052530 -777.610983725428 -0.000000002343 -777.610983725476 -0.000000000048 -777.610983725533 -0.000000000057 -777.610983725516 0.000000000016 -777.610983726 18 7.739684111277e+02 -3.976298492146e+03 1.343288688531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255552. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 6.50D+02 1.50D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 2.22D+02 2.48D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 9.97D-01 1.05D-01. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 7.23D-04 2.72D-03. 69 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 1.15D-07 6.00D-05. 14 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 1.65D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 1.55D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.940 9.575 185.619 -0.019 0.011 66.065 468.288 32.040 457.328 -0.079 0.070 99.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1419.800S 2018-02-23T14:33:20.000+01:00 -18.74645 -18.74078 -14.07524 -14.07065 -14.01955 -10.01335 -10.01214 -9.96598 -9.96017 -9.94125 -9.93837 -9.92855 -9.92810 -9.92765 -9.92698 -9.92175 -9.91140 -0.99123 -0.95075 -0.90684 -0.88825 -0.79615 -0.78116 -0.75044 -0.70848 -0.68827 -0.67895 -0.62132 -0.59377 -0.59104 -0.56328 -0.55932 -0.49381 -0.49249 -0.48440 -0.47440 -0.43364 -0.42504 -0.42169 -0.41678 -0.40341 -0.39905 -0.38689 -0.37701 -0.37621 -0.37076 -0.36094 -0.34873 -0.33889 -0.33124 -0.32664 -0.31258 -0.29202 -0.27798 -0.24484 -0.24046 -0.22669 -0.22094 -0.21218 -0.19660 -0.10980 -0.07681 -0.04083 -0.02952 -0.00638 0.05065 0.05427 0.08236 0.08996 0.09819 0.10363 0.11360 0.11375 0.12145 0.12331 0.13242 0.14162 0.15065 0.15678 0.16480 0.17110 0.17957 0.19784 0.20659 0.21421 0.22045 0.22719 0.23097 0.24327 0.24580 0.25217 0.26164 0.27011 0.27761 0.28364 0.29294 0.29786 0.31058 0.31490 0.32055 0.32255 0.33335 0.34411 0.34849 0.34860 0.35766 0.35823 0.36363 0.37213 0.38229 0.38954 0.39372 0.40290 0.41541 0.42557 0.43284 0.43833 0.44803 0.46009 0.46412 0.49038 0.50256 0.50526 0.54149 0.54495 0.55579 0.56318 0.56875 0.57901 0.60521 0.61331 0.61914 0.63224 0.65713 0.67796 0.67836 0.68757 0.71702 0.73220 0.74695 0.75286 0.78721 0.79527 0.79705 0.83903 0.84762 0.87948 0.90760 0.91301 0.92715 0.93698 0.94289 0.96330 0.97489 0.98737 1.02226 1.05005 1.06003 1.07586 1.09238 1.11782 1.12718 1.15248 1.18643 1.20115 1.21265 1.25742 1.28607 1.34669 1.39953 1.44203 1.45682 1.48287 1.63523 1.69650 22.25546 22.38377 22.42518 22.48778 22.55127 22.55675 22.59792 22.61574 22.65213 22.66650 22.73604 22.75499 31.41090 31.48494 31.54949 41.53217 41.55075 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 O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.305740 -0.285585 -0.070235 -0.315555 -0.299102 0.410681 -0.062055 0.019043 -0.306433 -0.279633 -0.384822 -0.320189 -0.242309 -0.218177 0.179696 0.268597 -0.758446 0.248851 0.279625 0.238675 0.268262 0.234516 0.237348 0.382945 0.346949 0.257041 0.219041 0.257010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C C C C C C -0.305740 -0.285585 -0.070235 0.067391 0.047848 0.410681 -0.062055 0.019043 -0.057582 -0.000008 -0.146147 -0.051928 -0.007793 0.019171 0.179696 0.268597 -0.025353 0.00000 -9.51626700e-01 3.52371221e-01 2.00145111e-03 2.73940074e+02 9.57544439e+00 1.85619071e+02 -1.87789388e-02 1.11252957e-02 6.60647614e+01 -3.9970 -0.0008 0.0003 0.0007 4.9657 9.0388 41.9778 53.6912 56.1242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9525 53.6801 56.0884 88.3619 105.0186 112.9704 159.1986 183.1144 235.7991 243.6647 278.4341 316.2431 338.5893 400.7086 410.0280 481.7990 493.2343 504.3826 518.7942 561.8272 590.3993 615.7255 621.9704 623.7542 642.9387 726.0561 740.7844 755.5342 775.2297 788.0572 803.0764 861.3171 880.2933 892.8147 933.9071 970.3701 975.4003 991.0864 1000.0088 1003.0467 1017.1696 1042.6788 1080.6068 1110.9617 1141.5702 1169.4318 1181.3229 1226.4908 1245.9535 1262.7688 1276.0210 1301.5951 1361.8448 1394.8704 1404.2114 1415.7600 1429.0697 1449.9163 1460.3315 1471.8558 1507.5424 1523.9055 1548.2598 1565.4601 1588.5131 1617.1585 1624.3109 2999.3575 3098.2830 3103.9680 3125.6808 3136.5942 3141.3371 3157.7325 3172.3848 3179.4600 3474.9325 3504.7940 4.9116 5.8658 4.5664 1.5043 6.4732 2.3029 5.5905 4.2206 4.7718 6.0325 7.3169 5.7318 6.9673 3.4818 3.6318 3.0352 4.3994 3.9097 7.0216 2.3105 7.9706 2.2116 7.4941 4.7679 2.0503 2.0242 1.1922 5.7070 1.5755 6.8273 3.2868 1.4963 6.4898 1.6872 5.0622 1.3634 1.7450 3.7815 1.3332 1.3548 2.1991 1.5841 2.9522 1.6840 1.2320 1.1049 2.0714 1.8192 1.8974 1.9604 2.8324 2.7454 3.7495 1.2316 3.4069 3.3861 2.5506 1.0447 2.7315 1.2256 3.8698 2.4379 7.8142 8.7189 6.4189 8.5111 6.5190 1.0358 1.0981 1.1009 1.0874 1.0907 1.0893 1.0948 1.1000 1.0961 1.0800 1.0789 0.0051 0.0100 0.0085 0.0069 0.0421 0.0173 0.0835 0.0834 0.1563 0.2110 0.3342 0.3377 0.4706 0.3294 0.3598 0.4151 0.6306 0.5860 1.1135 0.4297 1.6369 0.4940 1.7081 1.0930 0.4994 0.6287 0.3854 1.9194 0.5579 2.4981 1.2489 0.6540 2.9630 0.7924 2.6013 0.7564 0.9781 2.1884 0.7855 0.8031 1.3406 1.0147 2.0311 1.2246 0.9459 0.8903 1.7031 1.6123 1.7355 1.8418 2.7172 2.7404 4.0971 1.4119 3.9580 3.9988 3.0690 1.2939 3.4320 1.5644 5.1817 3.3356 11.0363 12.5891 9.5432 13.1142 10.1337 5.4901 6.2108 6.2493 6.2595 6.3222 6.3330 6.4319 6.5225 6.5286 7.6838 7.8082 0.3915 2.2223 6.4052 0.0125 11.0862 0.4017 27.9845 6.2184 0.9594 1.0957 0.1650 0.0447 12.1469 1.5360 33.2391 10.2319 5.4850 1.9500 1.8567 38.0519 1.5991 23.1759 3.1593 1.5227 47.4719 25.1132 81.2476 4.3423 86.4504 4.6941 0.3291 53.3610 4.9891 9.7545 2.0838 5.1368 7.9148 1.3152 0.2598 0.0036 6.2575 16.9361 0.7117 18.6839 0.3737 2.1188 12.7030 8.6883 13.9247 46.2452 55.4741 2.6914 4.5430 70.0098 113.0955 352.1182 112.5496 16.4045 70.2757 57.4832 10.8605 55.6474 113.5176 273.9671 45.6052 13.9017 3.2624 12.0793 7.3673 17.6665 3.1794 9.1145 11.3727 20.8326 20.7306 2.8666 39.4135 91.5716 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 0.00 0.09 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 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