Gaussian 09 GINC-KIMIK2033 CBGUSER 000216796 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:12,17,14,10,15,16,11,7,13,6,9,8,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s1s7;s6;s8;s7;s2s11;s10s13;s9;s5s15;s2;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3471.inp" -scrdir="/scratch/" chk=000216796.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 000216796 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 16 16 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 15.9949146 15.9949146 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 0 0 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 1 2 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 12 12 13 14 15 15 16 17 17 17 8 9 13 17 5 5 16 7 8 10 9 12 11 15 14 18 13 19 20 21 22 14 23 16 24 25 26 27 28 1.3833 1.4369 1.3665 1.4517 1.2196 1.2243 1.4643 1.4441 1.4254 1.4091 1.3833 1.4737 1.3967 1.4331 1.3802 1.09 1.3957 1.0822 1.1026 1.1025 1.1004 1.4309 1.0891 1.3464 1.1049 1.0961 1.094 1.094 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 3 3 4 7 7 8 6 6 9 1 1 6 1 1 7 6 6 14 8 8 13 7 7 7 20 20 21 2 2 11 10 10 13 9 9 16 5 5 15 2 2 2 26 26 27 1 2 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 17 17 17 9 17 4 16 16 8 10 10 9 12 12 6 11 11 7 15 15 14 18 18 13 19 19 20 21 22 21 22 22 11 14 14 13 23 23 16 24 24 15 25 25 26 27 28 27 28 28 105.1356 118.1924 124.6958 117.031 118.2732 106.192 135.144 118.664 106.7052 126.4232 126.8716 110.9473 124.7311 124.3216 111.0199 115.415 133.5651 118.9234 119.9877 121.0889 114.6683 121.2327 124.0991 111.7129 111.7414 112.3437 107.0662 106.8192 106.8196 125.226 111.6817 123.0923 120.3305 121.6965 117.973 123.7906 115.4652 120.7442 121.2843 114.5451 124.1706 110.2295 110.2291 101.6403 112.0727 111.1008 111.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 17 17 13 13 13 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 6 9 9 9 1 1 6 6 1 1 7 7 6 6 18 18 8 8 19 19 2 2 11 11 9 9 24 24 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 8 8 9 9 13 13 17 17 17 16 16 16 16 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 6 11 7 15 11 14 26 27 28 15 25 15 25 9 12 9 12 1 11 1 11 14 18 14 18 1 15 1 15 20 21 22 20 21 22 13 19 13 19 16 24 16 24 13 23 13 23 2 14 2 14 10 23 10 23 5 25 5 25 0.0002 -179.9997 -0.0012 -179.9994 0.0012 -179.9986 62.1159 -62.1207 179.9977 179.9928 -0.0056 -0.0072 179.9944 -0.0015 -179.9875 179.999 0.0131 0.0008 -179.9993 -179.9996 0.0003 179.9989 -0.0017 -0.0005 179.9989 0.0017 179.9995 179.9876 -0.0146 119.6267 -120.4475 -0.4001 -60.3565 59.5694 179.6167 -179.9999 -0.0004 0.0002 179.9997 0.0053 -179.9926 -179.9924 0.0097 0.0003 -179.9996 -179.9991 0.0009 179.9998 -0.0004 0.0003 -179.9999 180.0 -0.0001 0.0002 -179.9999 -179.9987 -0.0005 -0.0009 179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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= 6695 LenP2D= 22234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.30D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00841 0.01008 0.01083 0.01478 0.01651 0.01717 0.01753 0.01826 0.01876 0.01935 0.01945 0.01985 0.02002 0.02028 0.02135 0.02140 0.02151 0.02193 0.02224 0.02796 0.07328 0.07394 0.09792 0.09941 0.10611 0.11303 0.14258 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16026 0.16097 0.16423 0.19633 0.21076 0.22467 0.22697 0.23664 0.24665 0.24966 0.25000 0.25001 0.25013 0.25154 0.26564 0.28516 0.31897 0.33139 0.33401 0.33424 0.33645 0.33775 0.33864 0.34198 0.34358 0.34681 0.34821 0.34971 0.35784 0.36206 0.37758 0.39061 0.39435 0.40079 0.40825 0.41955 0.44632 0.44838 0.45811 0.47008 0.48544 0.52628 0.55046 0.61385 0.92949 RFO step: Lambda=-1.23390031D-07. 1 2 0.00043749 0.00000018 0.00000048 0.00000045 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 A47 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 2.64995 2.71291 2.63661 2.77437 2.45764 2.45753 2.73439 2.73103 2.69771 2.69046 2.65444 2.84496 2.64726 2.69413 2.64501 2.06853 2.67865 2.06289 2.08902 2.08887 2.08283 2.70874 2.06650 2.59199 2.07260 2.05946 2.09132 2.09132 2.07704 1.84453 2.05839 2.16203 2.03351 2.08765 1.86813 2.35111 2.06394 1.85831 2.21733 2.20755 1.92297 2.18485 2.17536 1.93084 2.06591 2.28643 2.07387 2.11373 2.09559 2.01690 2.11402 2.15226 1.94806 1.94838 1.93609 1.87229 1.87768 1.87783 2.16568 1.99420 2.12330 2.11299 2.11967 2.05052 2.18629 2.04663 2.05027 2.10022 1.98822 2.19474 1.93860 1.93860 1.83333 1.91770 1.91702 1.91702 -0.00002 3.14153 0.00000 -3.14146 0.00001 -3.14159 1.06995 -1.07004 3.14155 -3.14152 0.00008 -0.00004 3.14156 -0.00004 -3.14106 -3.14157 0.00060 0.00004 -3.14152 3.14158 0.00002 3.14150 -0.00016 -0.00002 3.14150 0.00003 3.14146 3.14105 -0.00070 2.08273 -2.10518 -0.01102 -1.05818 1.03710 3.13126 -3.14156 0.00000 -0.00001 3.14155 -0.00028 3.14135 3.14148 -0.00007 0.00002 -3.14159 -3.14151 0.00007 3.14159 0.00000 0.00003 -3.14156 3.14159 0.00001 -0.00001 -3.14159 3.14148 -0.00012 -0.00015 3.14143 0.00000 0.00002 -0.00001 0.00004 0.00008 -0.00005 -0.00002 0.00002 -0.00002 0.00003 0.00003 0.00001 0.00000 0.00005 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00005 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00001 -0.00003 -0.00006 -0.00001 0.00007 0.00001 0.00006 -0.00007 0.00000 0.00000 0.00002 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 -0.00007 0.00002 -0.00002 -0.00010 -0.00018 -0.00001 0.00001 0.00002 0.00001 -0.00007 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00010 0.00000 0.00005 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00006 0.00003 0.00000 -0.00002 0.00002 0.00004 0.00004 0.00007 -0.00004 -0.00006 -0.00006 0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00007 -0.00006 0.00013 0.00014 0.00021 -0.00036 -0.00001 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00008 -0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00008 0.00023 0.00008 -0.00012 0.00005 -0.00006 0.00007 0.00010 0.00006 -0.00001 0.00011 0.00000 0.00003 0.00006 0.00010 0.00004 0.00003 0.00005 0.00006 0.00004 0.00013 -0.00011 -0.00004 0.00009 0.00009 0.00000 0.00015 -0.00018 0.00010 -0.00006 -0.00004 0.00008 -0.00005 -0.00003 0.00001 0.00002 -0.00003 -0.00011 0.00010 0.00001 -0.00014 0.00026 -0.00012 -0.00001 -0.00001 0.00002 0.00011 -0.00005 -0.00006 0.00005 0.00007 -0.00013 -0.00003 0.00002 0.00003 -0.00005 0.00022 -0.00017 0.00010 0.00005 -0.00014 -0.00027 -0.00008 0.00034 0.00004 0.00035 -0.00039 -0.00003 -0.00003 0.00014 -0.00011 0.00003 0.00003 -0.00003 -0.00003 0.00006 0.00004 0.00000 0.00000 -0.00009 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00006 0.00004 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00004 -0.00008 -0.00006 -0.00097 -0.00093 -0.00093 -0.00095 -0.00091 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00004 -0.00008 0.00010 0.00021 -0.00002 -0.00030 0.00004 -0.00005 0.00009 0.00011 -0.00001 0.00001 0.00011 -0.00003 0.00004 0.00006 0.00009 0.00006 0.00004 0.00005 0.00010 0.00003 0.00014 -0.00011 -0.00002 0.00007 0.00007 0.00001 0.00016 -0.00008 0.00009 -0.00001 -0.00008 0.00007 -0.00001 -0.00006 0.00000 0.00004 -0.00004 -0.00011 0.00009 0.00002 -0.00012 0.00024 -0.00012 0.00002 -0.00007 0.00005 0.00011 -0.00006 -0.00004 0.00009 0.00011 -0.00007 -0.00008 -0.00004 -0.00002 0.00000 0.00017 -0.00017 0.00008 0.00007 -0.00015 -0.00033 -0.00014 0.00047 0.00018 0.00056 -0.00075 -0.00005 -0.00005 0.00012 -0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00006 0.00004 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00008 -0.00008 0.00008 0.00008 0.00004 0.00007 0.00004 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00009 -0.00007 -0.00109 -0.00105 -0.00105 -0.00106 -0.00102 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 2.64997 2.71288 2.63654 2.77448 2.45785 2.45751 2.73408 2.73107 2.69766 2.69055 2.65456 2.84494 2.64727 2.69424 2.64498 2.06857 2.67871 2.06298 2.08908 2.08891 2.08288 2.70884 2.06653 2.59213 2.07249 2.05944 2.09139 2.09139 2.07705 1.84469 2.05831 2.16212 2.03350 2.08757 1.86820 2.35110 2.06388 1.85830 2.21737 2.20751 1.92286 2.18494 2.17538 1.93072 2.06615 2.28631 2.07389 2.11367 2.09563 2.01701 2.11396 2.15221 1.94815 1.94850 1.93602 1.87221 1.87763 1.87781 2.16568 1.99437 2.12313 2.11307 2.11974 2.05037 2.18596 2.04649 2.05074 2.10041 1.98878 2.19400 1.93855 1.93855 1.83344 1.91765 1.91704 1.91704 -0.00005 3.14150 0.00005 -3.14142 0.00000 3.14159 1.06989 -1.06998 3.14155 3.14158 -0.00001 0.00004 -3.14154 0.00000 -3.14099 -3.14153 0.00066 0.00003 -3.14152 3.14158 0.00002 3.14150 -0.00017 -0.00002 3.14149 -0.00003 3.14142 3.14096 -0.00077 2.08164 -2.10623 -0.01207 -1.05924 1.03608 3.13024 -3.14156 0.00000 -0.00001 3.14155 -0.00030 3.14134 3.14145 -0.00010 0.00002 3.14159 -3.14150 0.00008 3.14159 0.00000 0.00003 -3.14156 3.14159 0.00002 0.00000 -3.14158 3.14147 -0.00013 -0.00017 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000021 0.001800 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.631729e-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 1 1 2 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 12 12 13 14 15 15 16 17 17 17 8 9 13 17 5 5 16 7 8 10 9 12 11 15 14 18 13 19 20 21 22 14 23 16 24 25 26 27 28 1.4023 1.4356 1.3952 1.4681 1.3005 1.3005 1.447 1.4452 1.4276 1.4237 1.4047 1.5055 1.4009 1.4257 1.3997 1.0946 1.4175 1.0916 1.1055 1.1054 1.1022 1.4334 1.0935 1.3716 1.0968 1.0898 1.1067 1.1067 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 13 3 3 4 7 7 8 6 6 9 1 1 6 1 1 7 6 6 14 8 8 13 7 7 7 20 20 21 2 2 11 10 10 13 9 9 16 5 5 15 2 2 2 26 26 27 1 2 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 17 17 17 9 17 4 16 16 8 10 10 9 12 12 6 11 11 7 15 15 14 18 18 13 19 19 20 21 22 21 22 22 11 14 14 13 23 23 16 24 24 15 25 25 26 27 28 27 28 28 105.6839 117.937 123.8751 116.5115 119.6134 107.0361 134.7086 118.2553 106.4731 127.0435 126.4834 110.178 125.1829 124.639 110.629 118.3682 131.0029 118.8238 121.108 120.0682 115.5601 121.1247 123.3152 111.6155 111.6341 110.9296 107.2742 107.5829 107.592 124.0843 114.2593 121.6564 121.0654 121.4482 117.4864 125.2651 117.2634 117.4715 120.3338 113.9166 125.7496 111.0734 111.0736 105.0419 109.8759 109.8374 109.8372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 17 17 13 13 13 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 6 9 9 9 1 1 6 6 1 1 7 7 6 6 18 18 8 8 19 19 2 2 11 11 9 9 24 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 8 8 9 9 13 13 17 17 17 16 16 16 16 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 6 11 7 15 11 14 26 27 28 15 25 15 25 9 12 9 12 1 11 1 11 14 18 14 18 1 15 1 15 20 21 22 20 21 22 13 19 13 19 16 24 16 24 13 23 13 23 2 14 2 14 10 23 10 23 5 25 5 -0.0013 179.9967 -0.0002 -179.9922 0.0003 180.0 61.3038 -61.3085 179.9977 180.0039 0.0044 -0.0022 -180.0018 -0.0024 -179.9695 -179.9985 0.0344 0.0023 -179.9957 179.9992 0.0012 179.9945 -0.0093 -0.0013 179.9948 0.0016 179.9923 179.9689 -0.0404 119.3314 -120.6178 -0.6312 -60.6294 59.4215 179.408 -179.9984 0.0 -0.0007 179.9977 -0.0161 179.9859 179.9938 -0.0041 0.001 180.0001 -179.9953 0.0039 179.9999 0.0002 0.0016 -179.9981 179.9999 0.0007 -0.0004 -179.9996 179.9934 -0.0071 -0.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:12,17,14,10,15,16,11,7,13,6,9,8,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s1s7;s6;s8;s7;s2s11;s10s13;s9;s5s15;s2;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.893790 0.000000 4.931129 9.649650 0.000000 4.978939 9.867988 2.164736 0.000000 4.268431 9.134951 1.219608 1.224261 0.000000 2.314192 4.140315 6.940605 6.425843 6.051833 0.000000 2.324656 5.555232 6.062880 5.218472 5.037434 1.444140 0.000000 1.383346 3.653126 6.314388 6.252126 5.622659 1.425449 2.294674 0.000000 1.436872 5.880739 4.744160 4.177322 3.794449 2.268815 1.383303 2.239695 0.000000 3.623748 3.603980 8.348338 7.793920 7.457339 1.409147 2.637497 2.438156 3.666943 0.000000 2.462886 2.452589 7.212102 7.440992 6.683180 2.495522 3.646223 1.396663 3.598554 2.890060 0.000000 3.754509 6.699531 6.741497 5.446741 5.592439 2.604740 1.473720 3.729193 2.555738 3.323617 5.028903 0.000000 3.666447 1.366459 8.538884 8.601528 7.934718 2.784377 4.190328 2.350680 4.547665 2.438740 1.395674 5.365113 0.000000 4.133733 2.315083 9.050568 8.769464 8.283619 2.402522 3.817154 2.760768 4.592716 1.380249 2.485224 4.679148 1.430946 0.000000 2.426065 7.219262 3.520046 2.744380 2.450472 3.691379 2.588377 3.569129 1.433084 5.076070 4.848006 3.258254 5.914861 6.025157 0.000000 2.804278 7.678601 2.292394 2.311165 1.464347 4.661068 3.785460 4.160268 2.452104 6.070192 5.228945 4.596936 6.470698 6.839829 1.346416 0.000000 5.245376 1.451725 9.632469 10.164275 9.293459 5.096604 6.416419 4.248779 6.457485 4.847814 2.860730 7.701344 2.418485 3.670062 7.666912 7.884084 0.000000 4.483788 4.470628 8.978572 8.186591 7.999809 2.170039 2.978584 3.431403 4.234520 1.089965 3.980012 3.158174 3.436311 2.155639 5.558800 6.686270 5.800677 0.000000 2.754046 2.799209 7.022143 7.566272 6.670916 3.470843 4.452263 2.165441 4.108466 3.971974 1.082164 5.894626 2.193733 3.483885 5.166766 5.272231 2.624719 5.061873 0.000000 4.194620 7.379945 6.629505 5.183836 5.457593 3.328500 2.142368 4.335032 2.916421 4.072367 5.650122 1.102559 6.049336 5.401413 3.311230 4.619752 8.344409 3.884679 6.461972 0.000000 4.193105 7.386865 6.619352 5.171529 5.446851 3.333211 2.142675 4.337494 2.912208 4.080392 5.653936 1.102503 6.055654 5.409533 3.302189 4.610929 8.350085 3.894161 6.464611 1.773312 0.000000 4.454727 6.548987 7.825109 6.542616 6.685986 2.753283 2.148405 4.101846 3.452898 2.971897 5.245124 1.100373 5.291199 4.346653 4.322521 5.648035 7.699973 2.469125 6.218640 1.768773 1.768733 0.000000 5.222737 2.465929 10.138554 9.818268 9.360837 3.406409 4.768307 3.848261 5.642347 2.161210 3.442718 5.453801 2.166953 1.089086 7.075134 7.921621 3.917593 2.515308 4.353787 6.167257 6.176519 4.944396 0.000000 3.412288 8.029504 3.893673 2.459741 2.688674 4.200098 2.861516 4.392880 2.153210 5.494164 5.741995 2.995440 6.687924 6.600054 1.104947 2.134199 8.594541 5.779925 6.165670 2.854326 2.842308 4.094849 7.598926 0.000000 2.529811 7.174429 2.475552 3.248744 2.163128 4.719408 4.154815 3.902021 2.773644 6.097271 4.737189 5.217172 6.072763 6.660923 2.161461 1.096057 7.201926 6.856808 4.579452 5.342462 5.335510 6.196836 7.749412 3.135558 0.000000 5.051226 2.098231 9.231173 9.859797 8.950367 5.169917 6.403919 4.198090 6.316750 5.091685 2.853078 7.735465 2.734262 4.040767 7.449710 7.574604 1.093968 6.082524 2.428552 8.255787 8.453229 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 1.13237 0.85926 0.95376 0.90263 1.01284 1.16093 1.25373 0.20887 0.33851 0.45761 1.13229 0.85937 0.94505 0.89026 1.12431 1.02671 1.29999 0.31946 0.17845 0.47133 1.13260 0.85895 0.98088 0.91310 1.32027 0.98527 1.04519 0.40006 0.20528 0.36007 1.13258 0.85897 0.97900 0.90989 1.24076 1.05043 1.06369 0.36730 0.25051 0.36573 1.15950 0.83062 0.90587 0.53166 1.03137 0.96753 0.98817 0.17053 0.00825 0.29419 1.17425 0.81386 0.74879 0.44480 0.92608 0.89541 0.83146 -0.07990 -0.12757 0.23878 1.17430 0.81386 0.75266 0.35891 0.90867 0.92441 0.78289 -0.02898 -0.10041 0.23140 1.17437 0.81374 0.77140 0.32874 0.79362 0.94146 0.82392 -0.01383 -0.05973 0.19000 1.17438 0.81375 0.76397 0.40022 0.89328 0.77955 0.88479 -0.12323 -0.05286 0.21357 1.17434 0.81401 0.75054 0.54275 0.91786 0.95323 0.76209 0.03817 0.17767 0.23446 1.17418 0.81409 0.73682 0.55568 0.89916 0.94926 0.84267 0.09793 0.18272 0.28166 1.17412 0.81432 0.72093 0.71947 0.94125 0.88327 0.93779 0.24088 0.15987 0.21517 1.17444 0.81397 0.77984 0.29836 0.82417 0.91569 0.80422 -0.03574 -0.13247 0.19851 1.17432 0.81408 0.74959 0.54229 0.95330 0.89332 0.79237 0.15821 0.05222 0.24307 1.17435 0.81395 0.75721 0.53291 0.92577 0.96667 0.74224 0.07984 0.08917 0.21924 1.17436 0.81406 0.76391 0.48994 0.77911 0.98109 0.83776 0.02735 0.12519 0.23542 1.17433 0.81428 0.75219 0.68603 0.98805 0.68711 0.97643 0.22424 0.05269 0.18086 0.51698 0.23699 0.51344 0.20802 0.50708 0.24206 0.50713 0.24225 0.51090 0.24890 0.51222 0.22696 0.50142 0.21262 0.50352 0.20286 0.51606 0.25415 0.51606 0.25414 0.51306 0.23656 7.4938 1.4906 0.0027 7.6406 -129.1943 -83.6524 -99.8369 -17.8819 -0.0261 0.0046 -24.9664 20.5755 4.3910 -17.8819 -0.0261 0.0046 263.8899 18.1663 -0.0343 61.6626 11.5306 0.1292 -12.5936 -2.7198 0.0419 0.0780 -7259.0986 -1349.7032 -112.9144 -371.7684 -1.9087 -111.3478 -0.5178 -1.0298 -0.6371 -1174.4756 -1011.9331 -261.8281 -0.2390 -0.4183 6.3409 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 0 222.1326999999999 AuxInfo=1/0/N:12,17,14,10,15,16,11,7,13,6,9,8,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s1s7;s6;s8;s7;s2s11;s10s13;s9;s5s15;s2;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.956610 0.000000 5.089846 9.900120 0.000000 5.094871 10.035498 2.295212 0.000000 4.349567 9.291112 1.300528 1.300469 0.000000 2.320651 4.215202 7.056730 6.444455 6.072610 0.000000 2.335597 5.631149 6.138222 5.197866 5.020893 1.445197 0.000000 1.402295 3.703303 6.490465 6.355781 5.709535 1.427566 2.309852 0.000000 1.435612 5.956090 4.821456 4.206387 3.792219 2.283196 1.404672 2.261822 0.000000 3.645562 3.681393 8.480402 7.808822 7.487998 1.423728 2.647754 2.447302 3.695781 0.000000 2.488500 2.484475 7.429652 7.582530 6.807958 2.504757 3.664799 1.400869 3.624026 2.899598 0.000000 3.794000 6.810219 6.768825 5.339516 5.525368 2.641306 1.505487 3.776542 2.598917 3.359098 5.079151 0.000000 3.719530 1.395236 8.770045 8.740034 8.067772 2.825810 4.236137 2.384363 4.604950 2.466641 1.417481 5.439294 0.000000 4.166034 2.375866 9.227886 8.836521 8.359098 2.430554 3.844780 2.774524 4.633670 1.399679 2.489296 4.734751 1.433402 0.000000 2.457327 7.305344 3.593175 2.782826 2.445360 3.690822 2.575547 3.604741 1.425672 5.085657 4.896333 3.237994 5.982084 6.059259 0.000000 2.903242 7.845264 2.337760 2.375851 1.446975 4.725895 3.821896 4.270948 2.484337 6.149371 5.362964 4.607964 6.622296 6.951319 1.371623 0.000000 5.276165 1.468136 9.867410 10.334342 9.440183 5.150159 6.468205 4.275636 6.499075 4.916279 2.880062 7.791446 2.453865 3.730911 7.727698 8.024672 0.000000 4.518974 4.542031 9.101376 8.179721 8.020697 2.198987 3.007310 3.452426 4.282230 1.094620 3.994132 3.206220 3.457654 2.166234 5.577021 6.765891 5.869464 0.000000 2.781189 2.809519 7.269470 7.752868 6.830408 3.486734 4.477946 2.176014 4.135066 3.990959 1.091635 5.952545 2.213751 3.495172 5.229238 5.422362 2.612298 5.085554 0.000000 4.231211 7.486499 6.632405 5.051778 5.371163 3.360838 2.171333 4.379546 2.957067 4.105571 5.697577 1.105463 6.120597 5.454260 3.289553 4.614781 8.429031 3.931866 6.517130 0.000000 4.228511 7.496967 6.615798 5.031679 5.353670 3.367844 2.171504 4.383098 2.950142 4.117839 5.703238 1.105384 6.130205 5.466669 3.274968 4.600421 8.437455 3.946521 6.520944 1.780346 0.000000 4.478576 6.642149 7.857203 6.434022 6.622130 2.772632 2.160276 4.127366 3.483902 2.988785 5.272718 1.102185 5.340790 4.382861 4.300001 5.661786 7.777363 2.501878 6.254736 1.781290 1.781330 0.000000 5.259565 2.529455 10.318303 9.877062 9.435177 3.436731 4.796874 3.866794 5.686454 2.179925 3.454172 5.506622 2.167348 1.093546 7.109335 8.034754 3.996162 2.518692 4.371923 6.217981 6.232207 4.978910 0.000000 3.438372 8.108309 3.910558 2.407100 2.622888 4.196151 2.850956 4.421808 2.160555 5.495731 5.780018 2.964048 6.744516 6.625252 1.096772 2.114759 8.648515 5.791390 6.217668 2.824573 2.805101 4.065792 7.622496 0.000000 2.695369 7.425538 2.474998 3.306288 2.135428 4.860041 4.249910 4.091667 2.845240 6.260740 4.958682 5.286652 6.313554 6.861267 2.194481 1.089821 7.421427 7.017079 4.813357 5.386627 5.375112 6.274633 7.954756 3.126062 0.000000 5.062823 2.132738 9.446062 10.019796 9.081430 5.212510 6.442008 4.212672 6.338941 5.156024 2.866194 7.812790 2.777122 4.103687 7.492854 7.694133 1.106680 6.149956 2.403908 8.327090 8.525567 7.889320 4.498149 8.447728 7.038733 0.000000 5.062882 2.132740 9.446051 10.019668 9.081393 5.212559 6.442035 4.212735 6.338979 5.156061 2.866257 7.812956 2.777159 4.103712 7.492848 7.694169 1.106680 6.150011 2.403962 8.519944 8.335693 7.886998 4.498159 8.447666 7.038876 1.811703 0.000000 6.371163 2.049651 10.944696 11.433386 10.535910 6.117355 7.476993 5.334914 7.574725 5.720383 3.950726 8.751447 3.325179 4.424472 8.819705 9.122654 1.099123 6.590645 3.705811 9.399264 9.408767 8.657362 4.444486 9.729221 8.507336 1.805096 1.805094 0.000000 0.9930364 0.1967563 0.1645664 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 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= 6661 LenP2D= 22078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.52D-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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -818.025922830043 -818.153172779160 -0.127249949117 -818.310638707962 -0.157465928802 -817.646121029138 0.664517678824 -818.302881518460 -0.656760489322 -818.351053586435 -0.048172067974 -818.376314324552 -0.025260738117 -818.379679711034 -0.003365386482 -818.379916459172 -0.000236748138 -818.379925804145 -0.000009344973 -818.379983474206 -0.000057670061 -818.379981384333 0.000002089874 -818.379983980095 -0.000002595762 -818.379983925725 0.000000054369 -818.379984005863 -0.000000080138 -818.379984019095 -0.000000013232 -818.379984019986 -0.000000000892 -818.379984020024 -0.000000000037 -818.379984020051 -0.000000000027 -818.379984020 19 8.156556599800e+02 -4.135941566832e+03 1.389938296209e+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. 2.94828080e+00 5.86445807e-01 1.05010628e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004979437 0.000938832 -0.000004241 0.013709628 -0.003335908 0.000001624 -0.035331911 -0.096635353 -0.000101301 -0.051999738 0.083410670 0.000054998 0.079236822 0.014774044 0.000045444 -0.010283837 -0.008809127 -0.000022909 0.012011171 -0.002881495 0.000039103 0.007585796 0.000876010 0.000000554 -0.013624513 -0.016897406 -0.000012273 -0.005414216 0.013725508 0.000014941 -0.008550354 -0.000571677 -0.000003426 -0.006491047 0.017506097 -0.000006363 0.007414137 0.016114958 0.000016018 0.003028292 -0.003535344 -0.000000501 0.009935645 0.029513599 0.000033222 -0.000388927 -0.022316128 -0.000021341 0.012972227 0.004853973 0.000009500 0.001893854 0.003427664 0.000001797 -0.000254142 -0.006529930 -0.000005228 -0.001748842 0.001012566 -0.001491326 -0.001786586 0.000974673 0.001463320 0.002025882 -0.000432574 0.000014230 0.002797784 -0.000322031 0.000000796 -0.000561987 -0.006821700 -0.000003433 -0.003799964 0.002524028 -0.000002014 -0.003319816 -0.006170118 -0.004934767 -0.003323255 -0.006180646 0.004921263 -0.000752668 -0.008213184 -0.000007686 0.096635353 0.019159806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -818.398870340966 -818.399217718287 -0.000347377321 -818.399213670666 0.000004047620 -818.399220348302 -0.000006677635 -818.399221424132 -0.000001075830 -818.399300306470 -0.000078882338 -818.399298574418 0.000001732052 -818.399300524127 -0.000001949709 -818.399300481467 0.000000042659 -818.399300603708 -0.000000122241 -818.399300613220 -0.000000009512 -818.399300613419 -0.000000000198 -818.399300613457 -0.000000000039 -818.399300613484 -0.000000000026 -818.399300613 14 8.147055598229e+02 -4.106568805816e+03 1.375876797586e+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. (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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843974 -18.819584 -18.778821 -18.777518 -14.190170 -9.996729 -9.990860 -9.987226 -9.970667 -9.958533 -9.952765 -9.950159 -9.939095 -9.938804 -9.936014 -9.929075 -9.922763 -1.084202 -1.033525 -0.995806 -0.928502 -0.807809 -0.783967 -0.761179 -0.716253 -0.704753 -0.680715 -0.663951 -0.626525 -0.585793 -0.562638 -0.540340 -0.518593 -0.486783 -0.480528 -0.476301 -0.459504 -0.447809 -0.438719 -0.436486 -0.427877 -0.426304 -0.416425 -0.409788 -0.389253 -0.389070 -0.386607 -0.373342 -0.358651 -0.353997 -0.349511 -0.325099 -0.308253 -0.306701 -0.297125 -0.252566 -0.246387 -0.237799 -0.236116 -0.218020 -0.202736 -0.133537 -0.072661 -0.054593 -0.025434 0.020522 0.028325 0.042926 0.061973 0.070144 0.077889 0.089254 0.092868 0.107356 0.109859 0.121604 0.125519 0.138390 0.146340 0.149994 0.152827 0.160382 0.163286 0.164123 0.185405 0.194685 0.203314 0.210450 0.211787 0.219017 0.220976 0.250863 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15.958181 15.954365 15.954195 15.953268 15.952666 15.954248 15.953256 15.954720 15.955877 2.479143 2.467504 2.545110 2.809762 1.627774 1.742243 1.728508 1.815543 1.693970 1.750839 1.552144 1.854063 1.682211 1.720131 1.597585 1.813607 1.515630 1.707658 1.632512 1.942287 1.683435 1.795400 1.192373 1.291860 1.254451 1.455281 2.151011 1.372000 1.114192 1.402068 1.527177 1.730042 1.238425 1.440246 1.915871 2.159212 1.401525 1.443185 1.565901 2.434640 2.381387 1.529535 2.563594 1.661916 2.108561 2.013237 1.674402 1.776132 1.987110 1.777430 2.173607 1.319151 1.189365 1.709750 1.854464 2.777525 1.231880 1.444098 1.356872 1.523604 1.583514 1.826453 1.184725 1.667744 2.133725 1.146042 1.583754 1.748084 1.905141 1.624827 1.159543 1.126089 1.229369 2.190338 1.825314 1.912746 1.323160 1.666939 1.283573 1.924303 1.620049 1.369947 2.023276 1.337455 2.016523 1.917252 1.472170 2.162276 1.829998 1.500660 1.922427 1.471599 1.717704 2.452111 2.434817 2.533234 1.438502 2.199545 2.006329 1.556920 2.064500 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0.85926 0.95455 0.90513 1.00109 1.16210 1.25495 0.21083 0.34100 0.45857 1.13234 0.85935 0.94687 0.90134 1.11367 1.01418 1.29986 0.32636 0.18640 0.47442 1.13277 0.85884 0.99023 0.93857 1.29039 0.94874 1.04171 0.41521 0.23265 0.38124 1.13275 0.85886 0.98778 0.93637 1.24086 0.98310 1.06466 0.40164 0.25643 0.38748 1.15967 0.83058 0.90029 0.60451 1.00507 0.94079 0.96847 0.15637 0.01390 0.31651 1.17427 0.81388 0.74862 0.45782 0.92286 0.89552 0.82513 -0.09001 -0.14079 0.23916 1.17436 0.81387 0.75148 0.40155 0.90224 0.91354 0.77203 -0.02795 -0.09037 0.23291 1.17440 0.81375 0.77063 0.34631 0.79028 0.93237 0.82354 -0.02015 -0.06031 0.19221 1.17439 0.81378 0.76407 0.40063 0.89360 0.78123 0.87471 -0.12592 -0.04174 0.21311 1.17437 0.81404 0.75033 0.55835 0.90742 0.94779 0.75778 0.04289 0.17649 0.23694 1.17421 0.81410 0.73709 0.56999 0.89077 0.94536 0.83418 0.08724 0.17377 0.28166 1.17415 0.81433 0.72074 0.72791 0.93785 0.86951 0.93663 0.23365 0.16133 0.21513 1.17449 0.81400 0.77786 0.32588 0.80947 0.90945 0.79928 -0.02477 -0.13633 0.20192 1.17434 0.81411 0.74949 0.54980 0.94873 0.88968 0.78742 0.15013 0.04966 0.24602 1.17435 0.81396 0.75774 0.54549 0.92588 0.96442 0.73738 0.06855 0.08769 0.22233 1.17437 0.81411 0.76547 0.48253 0.77512 0.98187 0.83147 0.00427 0.13363 0.23227 1.17435 0.81431 0.74930 0.69228 0.98523 0.68137 0.96898 0.22967 0.05430 0.18467 0.51416 0.24035 0.50944 0.21695 0.50562 0.24283 0.50569 0.24312 0.51011 0.25204 0.51015 0.23251 0.50315 0.20656 0.50553 0.19623 0.51110 0.26004 0.51110 0.26004 0.51214 0.23509 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.279865 -0.254766 -0.230344 -0.249935 0.103835 0.153543 0.156350 0.236968 0.252145 -0.366408 -0.508353 -0.791220 0.348741 -0.359382 -0.297799 -0.195093 -0.534468 0.245483 0.273604 0.251553 0.251182 0.237845 0.257345 0.290292 0.298245 0.228863 0.228867 0.252773 0.00000 3.32783424e+00 5.84021064e-01 3.69827017e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4585 1.4844 0.0009 8.5878 -134.6493 -82.6996 -100.4369 -18.1342 -0.0202 0.0045 -28.7207 23.2290 5.4917 -18.1342 -0.0202 0.0045 301.9654 12.6521 -0.0632 65.9933 8.6533 0.0977 -11.9922 -3.0686 0.0226 0.0809 -7725.2538 -1325.8241 -114.0317 -383.5515 -1.6332 -96.5513 -0.4738 -0.8831 -0.6432 -1188.4637 -1057.5041 -262.3191 -0.1785 -0.3324 12.2343 0 -818.3993006 6.157E-9 3.681E-5 -21.3531193,17.2701864,4.0829329,-13.4823697,-0.0150381,0.0033811 C01 [X(C12H11N1O4)] 3.3278342 0.5840211 0.0003698 @ 0.000033792 0.000043480 -0.000001930 -0.000020598 0.000030812 0.000000018 -0.000019266 -0.000082153 -0.000004839 0.000047603 -0.000029162 -0.000004902 -0.000010291 0.000129370 0.000013365 -0.000026404 -0.000051955 -0.000013247 0.000022069 0.000035478 0.000001062 0.000015969 -0.000023837 -0.000000448 -0.000018399 -0.000068585 0.000014275 0.000041896 0.000000098 0.000001493 -0.000016507 0.000060667 0.000000043 -0.000010385 -0.000021737 0.000003962 0.000097846 -0.000046966 0.000000103 -0.000073171 0.000040521 0.000000223 -0.000098346 0.000094923 0.000001216 -0.000078211 -0.000094541 -0.000004303 0.000039029 -0.000009735 -0.000000022 -0.000003689 0.000009165 -0.000000151 -0.000005764 -0.000028053 -0.000000061 -0.000001345 0.000012936 -0.000012662 -0.000016339 0.000007204 -0.000001079 0.000018231 0.000004327 0.000009109 0.000016930 -0.000011095 0.000000115 0.000050032 -0.000004651 -0.000000345 0.000051433 0.000034997 -0.000000766 -0.000016931 -0.000009829 -0.000016315 -0.000016975 -0.000009997 0.000016130 -0.000002209 -0.000011682 -0.000000043 222.1326999999999 AuxInfo=1/0/N:12,17,14,10,15,16,11,7,13,6,9,8,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s1s7;s6;s8;s7;s2s11;s10s13;s9;s5s15;s2;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000216796 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:12,17,14,10,15,16,11,7,13,6,9,8,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s1s7;s6;s8;s7;s2s11;s10s13;s9;s5s15;s2;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10918.inp" -scrdir="/scratch/" chk=000216796-Freq.chk nprocshared=4 mem=3GB #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 000216796 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 16 16 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 15.9949146 15.9949146 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 0 0 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| 0.000127 0.000036 0.019528 0.004105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.082879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.5871216297 192 452 192 61 61 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 0 222.1326999999999 AuxInfo=1/0/N:12,17,14,10,15,16,11,7,13,6,9,8,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s1s7;s6;s8;s7;s2s11;s10s13;s9;s5s15;s2;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.956610 0.000000 5.089846 9.900119 0.000000 5.094872 10.035498 2.295212 0.000000 4.349568 9.291112 1.300528 1.300469 0.000000 2.320651 4.215202 7.056730 6.444455 6.072610 0.000000 2.335597 5.631150 6.138221 5.197866 5.020893 1.445197 0.000000 1.402294 3.703303 6.490465 6.355781 5.709535 1.427566 2.309852 0.000000 1.435612 5.956089 4.821456 4.206387 3.792219 2.283196 1.404671 2.261822 0.000000 3.645562 3.681393 8.480402 7.808822 7.487998 1.423728 2.647754 2.447302 3.695781 0.000000 2.488500 2.484474 7.429652 7.582530 6.807958 2.504758 3.664799 1.400870 3.624026 2.899599 0.000000 3.794000 6.810219 6.768825 5.339516 5.525368 2.641306 1.505488 3.776542 2.598918 3.359098 5.079152 0.000000 3.719529 1.395236 8.770045 8.740034 8.067772 2.825810 4.236138 2.384363 4.604950 2.466641 1.417481 5.439294 0.000000 4.166033 2.375866 9.227885 8.836521 8.359098 2.430554 3.844780 2.774524 4.633670 1.399679 2.489296 4.734751 1.433403 0.000000 2.457328 7.305344 3.593175 2.782825 2.445360 3.690822 2.575547 3.604741 1.425673 5.085657 4.896333 3.237995 5.982084 6.059259 0.000000 2.903242 7.845263 2.337761 2.375851 1.446976 4.725895 3.821895 4.270947 2.484337 6.149370 5.362964 4.607964 6.622295 6.951319 1.371623 0.000000 5.276165 1.468136 9.867410 10.334342 9.440184 5.150159 6.468205 4.275636 6.499075 4.916280 2.880062 7.791447 2.453865 3.730911 7.727699 8.024672 0.000000 4.518974 4.542031 9.101375 8.179721 8.020697 2.198986 3.007310 3.452425 4.282229 1.094620 3.994132 3.206220 3.457655 2.166234 5.577021 6.765891 5.869464 0.000000 2.781188 2.809519 7.269470 7.752868 6.830409 3.486734 4.477946 2.176015 4.135066 3.990959 1.091635 5.952546 2.213750 3.495171 5.229238 5.422362 2.612298 5.085554 0.000000 4.231211 7.486499 6.632405 5.051778 5.371164 3.360838 2.171333 4.379545 2.957067 4.105571 5.697577 1.105462 6.120597 5.454260 3.289554 4.614780 8.429031 3.931865 6.517130 0.000000 4.228512 7.496968 6.615798 5.031679 5.353670 3.367844 2.171504 4.383098 2.950142 4.117839 5.703239 1.105384 6.130206 5.466669 3.274968 4.600421 8.437455 3.946521 6.520945 1.780345 0.000000 4.478576 6.642149 7.857203 6.434022 6.622130 2.772632 2.160277 4.127365 3.483902 2.988785 5.272718 1.102185 5.340790 4.382861 4.300002 5.661786 7.777363 2.501877 6.254736 1.781290 1.781330 0.000000 5.259564 2.529455 10.318302 9.877062 9.435177 3.436731 4.796874 3.866794 5.686454 2.179925 3.454172 5.506622 2.167349 1.093546 7.109335 8.034753 3.996162 2.518691 4.371923 6.217980 6.232207 4.978910 0.000000 3.438373 8.108309 3.910558 2.407100 2.622888 4.196151 2.850956 4.421808 2.160556 5.495731 5.780019 2.964048 6.744516 6.625252 1.096772 2.114758 8.648515 5.791390 6.217668 2.824574 2.805101 4.065793 7.622496 0.000000 2.695370 7.425538 2.474997 3.306288 2.135428 4.860042 4.249910 4.091667 2.845240 6.260740 4.958682 5.286653 6.313554 6.861267 2.194481 1.089822 7.421427 7.017079 4.813358 5.386627 5.375112 6.274633 7.954756 3.126062 0.000000 5.062822 2.132737 9.446062 10.019796 9.081430 5.212509 6.442008 4.212672 6.338940 5.156023 2.866193 7.812790 2.777121 4.103687 7.492854 7.694132 1.106680 6.149956 2.403908 8.327089 8.525567 7.889319 4.498148 8.447728 7.038733 0.000000 5.062882 2.132739 9.446051 10.019669 9.081394 5.212559 6.442035 4.212736 6.338979 5.156061 2.866257 7.812956 2.777158 4.103711 7.492848 7.694169 1.106679 6.150011 2.403962 8.519943 8.335693 7.886998 4.498159 8.447667 7.038876 1.811703 0.000000 6.371163 2.049650 10.944696 11.433386 10.535911 6.117355 7.476993 5.334914 7.574725 5.720384 3.950726 8.751447 3.325179 4.424472 8.819706 9.122653 1.099123 6.590645 3.705810 9.399264 9.408768 8.657362 4.444486 9.729222 8.507336 1.805096 1.805094 0.000000 C12H11NO4 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 0 222.1326999999999 AuxInfo=1/0/N:12,17,14,10,15,16,11,7,13,6,9,8,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28OOO1O1NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s1s7;s6;s8;s7;s2s11;s10s13;s9;s5s15;s2;s10;s11;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9930362 0.1967563 0.1645664 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= 6661 LenP2D= 22078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.52D-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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -818.043071476702 -818.166029311244 -0.122957834542 -818.330598245177 -0.164568933933 -817.721462544930 0.609135700247 -818.315530163402 -0.594067618472 -818.172268816892 0.143261346511 -818.393518559860 -0.221249742969 -818.395452851325 -0.001934291465 -818.399159175569 -0.003706324243 -818.399195949211 -0.000036773642 -818.399199663673 -0.000003714462 -818.399296195003 -0.000096531331 -818.399296055832 0.000000139171 -818.399296361053 -0.000000305221 -818.399296399576 -0.000000038523 -818.399296443021 -0.000000043445 -818.399296460824 -0.000000017803 -818.399296461644 -0.000000000820 -818.399296461726 -0.000000000082 -818.399296461733 -0.000000000006 -818.399296462 20 8.147055520353e+02 -4.106568690377e+03 1.375876720250e+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= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255538. 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= 9.19D-15 1.15D-09 XBig12= 2.68D+03 4.92D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.19D-15 1.15D-09 XBig12= 7.81D+02 7.70D+00. 84 vectors produced by pass 2 Test12= 9.19D-15 1.15D-09 XBig12= 2.87D+00 1.60D-01. 84 vectors produced by pass 3 Test12= 9.19D-15 1.15D-09 XBig12= 1.96D-03 5.63D-03. 68 vectors produced by pass 4 Test12= 9.19D-15 1.15D-09 XBig12= 5.66D-07 6.80D-05. 18 vectors produced by pass 5 Test12= 9.19D-15 1.15D-09 XBig12= 4.31D-11 7.94D-07. 2 vectors produced by pass 6 Test12= 9.19D-15 1.15D-09 XBig12= 3.31D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.784 -23.104 179.670 -0.003 0.009 68.308 940.798 -150.357 452.124 -0.028 -0.004 103.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1370.900S 2017-11-21T23:42:23.000+01:00 -18.84398 -18.81959 -18.77882 -18.77751 -14.19017 -9.99673 -9.99086 -9.98723 -9.97067 -9.95853 -9.95276 -9.95016 -9.93910 -9.93881 -9.93602 -9.92908 -9.92276 -1.08420 -1.03353 -0.99581 -0.92850 -0.80781 -0.78397 -0.76118 -0.71625 -0.70475 -0.68072 -0.66395 -0.62653 -0.58579 -0.56264 -0.54034 -0.51859 -0.48678 -0.48053 -0.47630 -0.45950 -0.44781 -0.43872 -0.43649 -0.42788 -0.42630 -0.41643 -0.40979 -0.38925 -0.38907 -0.38661 -0.37334 -0.35865 -0.35400 -0.34951 -0.32510 -0.30825 -0.30670 -0.29713 -0.25257 -0.24639 -0.23780 -0.23612 -0.21802 -0.20274 -0.13354 -0.07266 -0.05460 -0.02544 0.02052 0.02832 0.04293 0.06197 0.07014 0.07789 0.08925 0.09287 0.10736 0.10986 0.12160 0.12552 0.13839 0.14634 0.14999 0.15283 0.16038 0.16328 0.16412 0.18540 0.19468 0.20331 0.21045 0.21178 0.21901 0.22098 0.25085 0.25393 0.26376 0.26588 0.27115 0.27329 0.28093 0.28898 0.30725 0.31252 0.32144 0.32333 0.32734 0.32985 0.34554 0.35031 0.35133 0.36870 0.36919 0.37570 0.38411 0.39279 0.40502 0.40679 0.42863 0.43847 0.45165 0.45180 0.46830 0.47363 0.48577 0.50600 0.53196 0.53558 0.55570 0.56163 0.57164 0.57684 0.59376 0.60458 0.62952 0.65075 0.67919 0.68020 0.71221 0.72606 0.73555 0.74011 0.76737 0.77193 0.78213 0.78489 0.80303 0.83627 0.84724 0.88443 0.89671 0.92152 0.92668 0.96347 0.97098 0.98274 1.02193 1.03068 1.04170 1.04630 1.05312 1.07125 1.09737 1.11074 1.14034 1.16846 1.18594 1.20741 1.24145 1.27289 1.30482 1.34672 1.38284 1.41535 1.55110 1.72487 1.74184 1.79727 22.24336 22.43176 22.49082 22.50001 22.52732 22.55375 22.59626 22.60842 22.68430 22.69772 22.73129 22.78789 31.30620 41.46424 41.51120 41.54445 41.55955 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.279864 -0.254752 -0.230346 -0.249944 0.103837 0.153603 0.156318 0.236927 0.252179 -0.366375 -0.508264 -0.791222 0.348637 -0.359394 -0.297796 -0.195109 -0.534466 0.245486 0.273599 0.251547 0.251176 0.237847 0.257344 0.290276 0.298244 0.228867 0.228870 0.252774 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 O O N C C C C C C C C C C C C -0.279864 -0.254752 -0.230346 -0.249944 0.103837 0.153603 0.156318 0.236927 0.252179 -0.120888 -0.234665 -0.050652 0.348637 -0.102050 -0.007520 0.103136 0.176046 0.00000 -3.31204770e+00 6.67747902e-01 1.11384954e-03 3.78784169e+02 -2.31042329e+01 1.79670047e+02 -2.72347884e-03 9.47272360e-03 6.83080334e+01 -104.2639 -9.8552 -5.7696 -3.0948 -0.0010 -0.0004 0.0003 50.2900 51.4031 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 -104.2624 50.2869 51.3999 56.0434 78.3603 140.5820 160.0517 166.3787 200.4680 225.8381 227.0109 228.6487 269.4270 287.5860 307.6503 427.3503 433.1567 446.4940 446.5271 497.7484 564.3963 582.4651 618.1419 630.3791 642.0384 662.4328 683.0955 740.4859 747.3022 757.7732 819.6014 841.4117 844.9805 858.3918 914.3532 937.7677 957.4993 970.7684 982.5054 1036.0579 1051.3076 1063.1420 1111.4665 1112.2122 1143.5503 1159.3160 1198.5839 1214.8007 1221.3428 1257.1015 1272.0900 1298.5589 1359.6183 1387.1695 1393.6819 1406.7678 1433.6030 1448.1486 1467.5046 1470.3660 1470.8385 1471.3494 1495.2463 1543.9473 1580.7660 1627.6480 1644.3326 2968.1709 2987.4594 3060.1747 3064.8207 3096.5898 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