Gaussian 09 GINC-KIMIK2032 CBGUSER 000257903 EM64L-G09RevD.01 22-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 276.1601999999998 0 1 AuxInfo=1/0/N:21,19,20,16,17,11,12,18,15,9,8,14,13,10,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:31O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s4;s3s5;;;s1s8s9;s8;s8;s6s12;s7s11;;s9;s9;s13s14;s15s16;s15s17;s15;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19310.inp" -scrdir="/scratch/" chk=000257903.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 000257903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 8 8 8 9 9 9 11 11 12 12 13 14 15 15 15 16 16 17 17 18 19 20 21 21 21 10 6 7 6 7 13 14 10 11 12 10 16 17 14 22 13 23 18 18 19 20 21 19 24 20 25 26 27 28 29 30 31 1.2101 1.2175 1.2175 1.2165 1.2165 1.4857 1.4857 1.5148 1.3977 1.3977 1.4793 1.4049 1.408 1.4051 1.0998 1.4051 1.0998 1.4005 1.4005 1.4074 1.4058 1.4907 1.3925 1.091 1.3925 1.0954 1.1036 1.0891 1.0894 1.0994 1.0993 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 4 3 3 5 10 10 11 10 10 16 1 1 8 8 8 14 8 8 13 6 6 12 7 7 11 19 19 20 9 9 19 9 9 20 13 13 14 15 15 16 15 15 17 15 15 15 29 29 30 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 13 13 5 14 14 11 12 12 16 17 17 8 9 9 14 22 22 13 23 23 12 18 18 11 18 18 20 21 21 19 24 24 20 25 25 14 26 26 16 27 27 17 28 28 29 30 31 30 31 31 125.7995 117.006 117.1938 125.8016 117.0076 117.19 119.6398 119.6417 120.6698 122.6988 117.9897 119.3114 119.4049 123.7496 116.8455 119.1203 121.1103 119.7693 119.1218 121.1108 119.7673 119.2251 119.2896 121.485 119.2269 119.2865 121.4863 119.4208 120.2311 120.3437 120.3058 120.3089 119.3853 120.4502 119.1047 120.4451 118.1122 120.9443 120.9435 120.3441 119.8174 119.8385 120.1675 120.0132 119.8193 112.6161 112.6338 110.6963 106.8179 106.835 106.8817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 4 4 3 3 5 5 11 11 12 12 10 10 12 12 10 10 11 11 16 16 17 17 10 10 17 17 10 10 16 16 8 8 22 22 8 8 23 23 6 6 12 12 7 7 11 11 20 20 21 21 19 19 21 21 19 19 19 20 20 20 9 9 24 24 9 9 25 25 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 19 19 19 19 20 20 20 20 12 18 12 18 11 18 11 18 1 9 1 9 14 22 14 22 13 23 13 23 1 8 1 8 19 24 19 24 20 25 20 25 7 18 7 18 6 18 6 18 14 26 14 26 13 26 13 26 16 27 16 27 17 28 17 28 29 30 31 29 30 31 15 27 15 27 15 28 15 28 1.9595 -178.2285 -178.3326 1.4794 -1.9272 178.2632 178.363 -1.4466 -88.6247 91.375 88.8532 -91.1471 178.119 -1.7572 0.6676 -179.2087 -178.1201 1.7563 -0.6686 179.2078 -179.9676 0.0328 0.033 -179.9666 -179.9611 0.0322 0.0383 -179.9684 179.9579 -0.0337 -0.0415 179.9669 179.6487 -0.546 -0.4733 179.3319 -179.6441 0.5482 0.4778 -179.3299 179.771 -0.2483 -0.4215 179.5593 -179.7745 0.2448 0.4204 -179.5604 -0.1202 179.8493 -179.3693 0.6003 0.1168 -179.8547 179.365 -0.6066 -151.457 -30.5741 89.0202 29.301 150.1839 -90.2219 0.0428 -179.9267 -179.9506 0.0799 -0.0364 179.9352 179.955 -0.0734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 163 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 56416 LenC2= 9077 LenP2D= 29408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.20D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.00555 0.00559 0.00791 0.01388 0.01557 0.01596 0.01650 0.01678 0.01783 0.01975 0.02026 0.02044 0.02052 0.02071 0.02080 0.02081 0.02089 0.02103 0.02112 0.02157 0.02342 0.02582 0.04099 0.07146 0.07334 0.09678 0.10458 0.15602 0.15786 0.15813 0.15850 0.15993 0.16000 0.16000 0.16006 0.16028 0.16049 0.17237 0.21462 0.22041 0.22920 0.23304 0.23511 0.23912 0.24468 0.24965 0.24989 0.24999 0.25003 0.25013 0.25039 0.25122 0.26931 0.28795 0.30146 0.32708 0.33349 0.33468 0.33592 0.33725 0.33745 0.33818 0.33908 0.33947 0.34212 0.34834 0.34892 0.34939 0.37069 0.40955 0.41225 0.41616 0.42490 0.43985 0.44603 0.45123 0.45315 0.45440 0.45778 0.46127 0.48188 0.65051 0.94519 0.96521 0.96780 0.96937 RFO step: Lambda=-2.21986510D-07. 1 2 0.00089559 0.00000049 0.00000042 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.40057 2.43689 2.43300 2.43325 2.43485 2.81855 2.82153 2.86531 2.67860 2.67392 2.81719 2.68808 2.68934 2.65753 2.06703 2.66616 2.06565 2.65670 2.66164 2.68312 2.68908 2.86422 2.66288 2.06982 2.65459 2.06928 2.06515 2.07129 2.07164 2.08622 2.08524 2.09302 2.17532 2.05207 2.05578 2.17748 2.05342 2.05228 2.05304 2.14157 2.08539 2.14940 2.06067 2.07164 2.05731 2.12067 2.10514 2.08271 2.09582 2.10457 2.07920 2.12557 2.07795 2.07269 2.06883 2.14166 2.07841 2.06513 2.13963 2.06263 2.11127 2.10922 2.10091 2.10051 2.08086 2.10410 2.06539 2.11368 2.03749 2.12367 2.12201 2.11398 2.08332 2.08587 2.11275 2.08191 2.08851 1.94719 1.94909 1.93143 1.89018 1.86986 1.87263 -0.00466 3.13797 3.13293 -0.00762 -0.02445 3.12253 3.11774 -0.01847 -0.51562 2.63756 2.53975 -0.59025 3.08067 -0.04699 0.02242 -3.10524 -3.05978 0.04872 -0.00595 3.10255 2.70321 -0.45040 -0.37899 2.75059 -3.09347 0.00223 -0.01162 3.08407 3.10955 -0.02708 0.02464 -3.11199 3.12463 -0.02259 -0.03096 3.10500 3.13097 -0.01171 0.02156 -3.12112 -3.13071 0.00539 0.01197 -3.13512 3.14144 0.00534 0.00544 -3.13067 0.02172 -3.11463 -3.10838 0.03846 -0.00859 3.12871 3.12152 -0.02436 -2.57186 -0.45377 1.63115 0.58153 2.69963 -1.49864 -0.01169 3.12465 -3.10789 0.02844 -0.01461 3.13128 3.12187 -0.01542 -0.00027 -0.00001 0.00003 0.00006 0.00005 0.00000 -0.00002 -0.00003 -0.00009 0.00002 0.00005 0.00005 -0.00011 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00005 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00008 0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 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 -0.00022 -0.00001 0.00000 0.00002 0.00002 -0.00005 -0.00008 -0.00002 -0.00010 -0.00001 0.00010 0.00012 -0.00027 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00005 -0.00007 -0.00012 -0.00001 -0.00008 -0.00013 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00006 -0.00006 -0.00005 -0.00015 0.00011 0.00004 -0.00015 0.00010 0.00005 0.00010 -0.00022 0.00007 -0.00024 0.00016 0.00005 -0.00012 -0.00003 0.00016 -0.00003 0.00003 0.00000 -0.00002 -0.00006 0.00008 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00007 0.00000 -0.00007 -0.00001 -0.00010 0.00010 -0.00005 0.00015 -0.00010 -0.00001 0.00000 0.00002 -0.00009 -0.00001 0.00009 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00002 0.00003 0.00003 0.00007 0.00004 -0.00033 -0.00035 -0.00042 -0.00020 -0.00007 0.00015 0.00170 0.00118 0.00095 0.00043 -0.00038 -0.00020 0.00037 0.00055 0.00062 0.00036 -0.00015 -0.00041 -0.00180 -0.00126 -0.00103 -0.00050 0.00077 0.00075 0.00001 -0.00001 -0.00056 -0.00051 0.00017 0.00023 -0.00010 -0.00033 -0.00028 -0.00051 -0.00014 -0.00012 0.00011 0.00013 0.00019 0.00015 0.00016 0.00012 -0.00016 -0.00012 0.00007 0.00011 -0.00002 0.00025 -0.00005 0.00022 0.00020 0.00016 0.00023 0.00019 0.00045 0.00042 0.00042 0.00042 0.00039 0.00039 -0.00008 -0.00035 -0.00006 -0.00032 -0.00028 -0.00024 -0.00034 -0.00030 -0.00017 -0.00001 0.00003 0.00006 0.00005 -0.00003 -0.00006 -0.00004 -0.00016 0.00008 0.00010 0.00005 -0.00010 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00010 -0.00005 0.00004 -0.00004 0.00002 0.00009 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00011 -0.00007 -0.00003 0.00010 -0.00005 -0.00004 0.00009 -0.00021 0.00011 0.00003 -0.00007 0.00006 0.00003 -0.00001 -0.00003 -0.00006 0.00011 -0.00005 -0.00007 -0.00005 0.00011 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00002 0.00006 0.00002 0.00010 -0.00012 0.00003 0.00000 -0.00003 0.00004 -0.00005 0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00025 -0.00028 -0.00012 -0.00015 0.00006 -0.00009 -0.00003 -0.00017 -0.00016 -0.00001 -0.00033 -0.00018 -0.00029 -0.00019 -0.00010 -0.00001 0.00038 0.00032 0.00020 0.00014 0.00042 0.00026 0.00012 -0.00004 -0.00007 0.00004 0.00022 0.00034 0.00002 0.00002 -0.00026 -0.00026 -0.00007 0.00007 -0.00017 -0.00002 -0.00032 -0.00029 -0.00026 -0.00022 0.00029 0.00000 0.00025 -0.00004 0.00000 0.00029 -0.00014 0.00014 -0.00007 -0.00027 -0.00004 -0.00025 0.00003 0.00009 0.00001 0.00007 0.00106 0.00104 0.00107 0.00108 0.00107 0.00110 -0.00006 0.00014 -0.00017 0.00003 0.00013 0.00008 0.00014 0.00008 -0.00038 -0.00003 0.00003 0.00008 0.00006 -0.00008 -0.00014 -0.00006 -0.00026 0.00006 0.00020 0.00018 -0.00036 0.00004 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00003 -0.00017 0.00004 -0.00012 -0.00011 0.00010 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00000 -0.00006 0.00005 0.00001 0.00019 -0.00044 0.00018 -0.00022 0.00008 0.00011 -0.00009 -0.00004 0.00013 -0.00010 0.00014 -0.00005 -0.00009 -0.00011 0.00019 0.00000 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00008 0.00000 -0.00008 -0.00008 -0.00008 0.00016 -0.00003 0.00024 -0.00022 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 0.00010 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00004 -0.00018 -0.00024 -0.00045 -0.00050 -0.00037 -0.00029 -0.00010 -0.00002 0.00154 0.00117 0.00061 0.00025 -0.00067 -0.00039 0.00026 0.00054 0.00100 0.00068 0.00005 -0.00026 -0.00138 -0.00100 -0.00091 -0.00054 0.00070 0.00079 0.00023 0.00032 -0.00054 -0.00050 -0.00008 -0.00004 -0.00017 -0.00025 -0.00045 -0.00053 -0.00047 -0.00041 -0.00015 -0.00009 0.00047 0.00014 0.00041 0.00008 -0.00016 0.00017 -0.00008 0.00025 -0.00009 -0.00002 -0.00009 -0.00003 0.00023 0.00025 0.00024 0.00026 0.00150 0.00146 0.00150 0.00150 0.00145 0.00149 -0.00014 -0.00021 -0.00023 -0.00029 -0.00015 -0.00017 -0.00020 -0.00022 2.40019 2.43686 2.43303 2.43332 2.43491 2.81847 2.82139 2.86525 2.67834 2.67399 2.81739 2.68825 2.68898 2.65757 2.06703 2.66613 2.06565 2.65673 2.66165 2.68315 2.68891 2.86426 2.66276 2.06971 2.65469 2.06928 2.06515 2.07126 2.07162 2.08618 2.08520 2.09298 2.17529 2.05211 2.05578 2.17742 2.05347 2.05230 2.05323 2.14113 2.08557 2.14918 2.06075 2.07175 2.05722 2.12063 2.10527 2.08262 2.09596 2.10452 2.07911 2.12546 2.07814 2.07270 2.06886 2.14163 2.07839 2.06514 2.13964 2.06271 2.11127 2.10914 2.10083 2.10044 2.08102 2.10407 2.06564 2.11346 2.03751 2.12366 2.12200 2.11394 2.08327 2.08597 2.11272 2.08193 2.08852 1.94717 1.94910 1.93140 1.89015 1.86989 1.87267 -0.00484 3.13774 3.13248 -0.00813 -0.02482 3.12224 3.11764 -0.01849 -0.51408 2.63873 2.54036 -0.59001 3.08001 -0.04738 0.02269 -3.10470 -3.05878 0.04940 -0.00589 3.10229 2.70183 -0.45140 -0.37990 2.75005 -3.09277 0.00302 -0.01139 3.08440 3.10900 -0.02757 0.02455 -3.11202 3.12446 -0.02284 -0.03141 3.10447 3.13051 -0.01211 0.02141 -3.12121 -3.13024 0.00554 0.01238 -3.13503 3.14129 0.00550 0.00536 -3.13042 0.02163 -3.11465 -3.10847 0.03843 -0.00836 3.12897 3.12176 -0.02410 -2.57036 -0.45231 1.63265 0.58303 2.70108 -1.49715 -0.01183 3.12444 -3.10812 0.02815 -0.01476 3.13111 3.12167 -0.01563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000030 0.003734 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.745611e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 8 8 8 9 9 9 11 11 12 12 13 14 15 15 15 16 16 17 17 18 19 20 21 21 21 10 6 7 6 7 13 14 10 11 12 10 16 17 14 22 13 23 18 18 19 20 21 19 24 20 25 26 27 28 29 30 31 1.2703 1.2895 1.2875 1.2876 1.2885 1.4915 1.4931 1.5163 1.4175 1.415 1.4908 1.4225 1.4231 1.4063 1.0938 1.4109 1.0931 1.4059 1.4085 1.4198 1.423 1.5157 1.4091 1.0953 1.4047 1.095 1.0928 1.0961 1.0963 1.104 1.1035 1.1076 -DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 4 3 3 5 10 10 11 10 10 16 1 1 8 8 8 14 8 8 13 6 6 12 7 7 11 19 19 20 9 9 19 9 9 20 13 13 14 15 15 16 15 15 17 15 15 15 29 29 30 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 13 13 5 14 14 11 12 12 16 17 17 8 9 9 14 22 22 13 23 23 12 18 18 11 18 18 20 21 21 19 24 24 20 25 25 14 26 26 16 27 27 17 28 28 29 30 31 30 31 31 124.6369 117.5749 117.7878 124.7603 117.6524 117.5872 117.6306 122.7028 119.4841 123.1514 118.0674 118.696 117.8754 121.5055 120.6156 119.3307 120.0816 120.5828 119.1296 121.786 119.0577 118.7565 118.5351 122.7083 119.0843 118.3232 122.5917 118.1802 120.9669 120.8496 120.3733 120.3506 119.2245 120.556 118.3383 121.1051 116.7395 121.6774 121.5823 121.1221 119.3655 119.5117 121.0519 119.2847 119.6629 111.5657 111.6746 110.663 108.2993 107.1349 107.2937 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 4 4 3 3 5 5 11 11 12 12 10 10 12 12 10 10 11 11 16 16 17 17 10 10 17 17 10 10 16 16 8 8 22 22 8 8 23 23 6 6 12 12 7 7 11 11 20 20 21 21 19 19 21 21 19 19 19 20 20 20 9 9 24 24 9 9 25 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 19 19 19 19 20 20 20 12 18 12 18 11 18 11 18 1 9 1 9 14 22 14 22 13 23 13 23 1 8 1 8 19 24 19 24 20 25 20 25 7 18 7 18 6 18 6 18 14 26 14 26 13 26 13 26 16 27 16 27 17 28 17 28 29 30 31 29 30 31 15 27 15 27 15 28 15 -0.267 179.7927 179.5036 -0.4367 -1.4008 178.9078 178.6332 -1.0581 -29.5431 151.121 145.5168 -33.8191 176.5096 -2.6924 1.2847 -177.9173 -175.3127 2.7912 -0.3407 177.7631 154.8827 -25.8059 -21.7145 157.597 -177.2426 0.1275 -0.6657 176.7044 178.1639 -1.5513 1.4116 -178.3037 179.0282 -1.2943 -1.7739 177.9036 179.3915 -0.6708 1.2354 -178.8269 -179.3765 0.3089 0.6857 -179.6289 179.9915 0.3057 0.3117 -179.3741 1.2443 -178.455 -178.0971 2.2036 -0.4922 179.2621 178.85 -1.3956 -147.3568 -25.9989 93.4578 33.3193 154.6773 -85.866 -0.6697 179.0292 -178.0693 1.6296 -0.8373 179.4093 178.8699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,19,20,16,17,11,12,18,15,9,8,14,13,10,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:31O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s4;s3s5;;;s1s8s9;s8;s8;s6s12;s7s11;;s9;s9;s13s14;s15s16;s15s17;s15;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.627195 0.000000 5.624502 7.017994 0.000000 6.681923 2.166846 6.236412 0.000000 6.680457 6.236299 2.166854 4.872744 0.000000 5.618959 1.217543 6.036858 1.216540 5.074812 0.000000 5.617098 6.036842 1.217519 5.074923 1.216549 4.981648 0.000000 2.357731 4.124677 4.124770 4.725907 4.725891 3.773294 3.773335 0.000000 2.375250 5.748583 5.752050 6.848268 6.850054 5.773194 5.775516 2.550868 0.000000 1.210094 5.086750 5.086835 6.073566 6.073563 5.011515 5.011546 1.514794 1.479332 0.000000 3.219711 4.948889 2.728564 4.960196 3.573119 4.280235 2.493990 1.397713 3.399292 2.518403 0.000000 3.221308 2.728493 4.948932 3.573107 4.960112 2.493951 4.280235 1.397693 3.397427 2.518410 2.429020 0.000000 4.483524 2.309178 4.710906 2.310640 4.128551 1.485652 3.764995 2.416466 4.654597 3.805661 2.794608 1.405082 0.000000 4.482371 4.710880 2.309201 4.128662 2.310624 3.764998 1.485676 2.416459 4.655937 3.805642 1.405076 2.794584 2.402418 0.000000 5.040266 7.715809 7.720703 8.897194 8.899690 7.869488 7.872658 5.186267 2.812508 4.290970 5.829538 5.827519 6.938438 6.940118 0.000000 3.641527 5.663332 5.670839 6.599511 6.603559 5.617163 5.622311 2.927259 1.404915 2.531352 3.564390 3.560502 4.571282 4.574278 2.429060 0.000000 2.822369 6.881695 6.883921 8.155073 8.156179 7.036765 7.038198 3.835229 1.407961 2.475033 4.658668 4.657665 5.981042 5.981808 2.425443 2.427527 0.000000 5.017519 3.568780 3.568774 2.730517 2.730404 2.490898 2.490883 2.816915 5.193779 4.331186 2.447733 2.447721 1.400546 1.400549 7.453840 5.024905 6.565742 0.000000 4.800470 6.721349 6.729458 7.714517 7.718905 6.760265 6.765720 4.319674 2.426396 3.799712 4.879008 4.875392 5.830665 5.833661 1.407445 1.392537 2.797002 6.276412 0.000000 4.214110 7.777174 7.780623 9.082619 9.084360 7.980595 7.982813 4.981626 2.430792 3.764096 5.729020 5.727573 6.992555 6.993725 1.405760 2.801574 1.392531 7.568184 2.429166 0.000000 6.503947 8.936449 8.953238 10.127493 10.137262 9.132364 9.143761 6.641494 4.303163 5.781544 7.232347 7.225392 8.278339 8.284349 1.490705 3.792992 3.791277 8.780455 2.513131 2.513101 0.000000 3.303320 6.029397 2.415823 6.035446 3.903466 5.379919 2.698305 2.179825 3.463154 2.741079 1.099792 3.431066 3.894272 2.172160 5.736814 3.727609 4.541793 3.437227 4.924284 5.567618 7.103897 0.000000 3.306114 2.415699 6.029430 3.903371 6.035334 2.698218 5.379901 2.179798 3.459895 2.741101 3.431055 1.099774 2.172130 3.894230 5.733164 3.720969 4.539973 3.437188 4.917888 5.564977 7.091239 4.348525 0.000000 3.977873 5.030165 5.040112 5.717075 5.722660 4.830327 4.837424 2.556534 2.170506 2.771283 3.027560 3.022102 3.779930 3.784250 3.413521 1.090993 3.420802 4.131948 2.149502 3.892539 4.661444 3.395606 3.386903 0.000000 2.500917 7.233013 7.233228 8.561630 8.561677 7.422824 7.422921 4.161769 2.163923 2.658076 5.002227 5.002198 6.369872 6.369885 3.421719 3.416275 1.095389 6.975231 3.892327 2.164454 4.675753 4.833782 4.833748 4.321884 0.000000 6.097644 3.922700 3.922636 2.439941 2.439759 2.717369 2.717310 3.920501 6.271174 5.434690 3.449617 3.449615 2.183798 2.183793 8.434168 6.010389 7.653008 1.103589 7.201577 8.621736 9.714578 4.348340 4.348312 5.053845 8.078209 0.000000 5.757940 6.968551 6.980098 7.812272 7.818796 6.960860 6.968748 4.943511 3.412199 4.681043 5.372931 5.368015 6.127438 6.131706 2.166004 2.152826 3.886145 6.495534 1.089144 3.416664 2.721291 5.468616 5.459986 2.469786 4.981467 7.314299 0.000000 4.871236 8.703357 8.706874 10.092310 10.094139 8.966909 8.969180 5.946502 3.416371 4.627361 6.698786 6.697360 8.000374 8.001552 2.166775 3.890948 2.152807 8.599845 3.418465 1.089376 2.725469 6.471582 6.468964 4.981914 2.489288 9.665292 4.319697 0.000000 6.859531 9.826947 9.488110 11.041312 10.833100 10.020876 9.786082 7.289359 4.837808 6.282640 7.842467 7.985795 9.101804 8.977700 2.165974 4.562755 4.061318 9.573383 3.398903 2.690351 1.099425 7.594156 7.857035 5.505269 4.773444 10.539995 3.722282 2.491817 0.000000 7.133350 9.250420 8.876494 10.261253 10.028706 9.350453 9.089225 6.975003 4.835506 6.297504 7.409051 7.565965 8.488300 8.350287 2.166077 4.064290 4.556801 8.868010 2.694539 3.394435 1.099279 7.257507 7.541780 4.759028 5.512198 9.733903 2.496235 3.719635 1.765364 0.000000 6.959741 8.919067 9.714860 10.257694 10.747324 9.244982 9.797475 7.090727 4.798627 6.249911 7.826335 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72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13247 0.85917 0.97753 0.84402 1.35106 0.95327 1.09348 0.42242 0.33453 0.17814 1.13260 0.85891 0.98393 0.90516 1.20507 1.06658 1.07660 0.34491 0.24266 0.34996 1.13260 0.85891 0.98394 0.90516 1.20671 1.06535 1.07618 0.34586 0.24189 0.34966 1.13261 0.85891 0.98405 0.90722 0.94527 1.38025 1.02204 0.18976 0.42587 0.31682 1.13261 0.85891 0.98405 0.90722 0.94548 1.38015 1.02193 0.18993 0.42582 0.31674 1.15949 0.83052 0.90096 0.55735 0.98440 1.01606 0.98668 0.11389 0.15816 0.25883 1.15949 0.83052 0.90096 0.55734 0.98462 1.01590 0.98662 0.11448 0.15777 0.25862 1.17432 0.81376 0.75771 0.42660 0.90547 0.92155 0.79427 -0.06776 -0.27501 0.17124 1.17431 0.81387 0.75412 0.42470 0.91087 0.80106 0.92099 -0.09613 0.24898 -0.25293 1.17449 0.81363 0.78801 0.36587 0.93919 0.69797 0.88626 0.09544 0.18876 0.07851 1.17436 0.81389 0.75390 0.59492 0.88605 0.96881 0.76697 0.14839 0.21759 0.19095 1.17436 0.81389 0.75388 0.59491 0.88625 0.96865 0.76699 0.14885 0.21730 0.19106 1.17437 0.81387 0.76676 0.36915 0.90308 0.82911 0.85434 -0.13665 -0.12160 0.15022 1.17437 0.81387 0.76676 0.36922 0.90252 0.82953 0.85447 -0.13578 -0.12233 0.15004 1.17443 0.81397 0.76540 0.37054 0.92283 0.72558 0.92771 -0.15527 0.19892 -0.20860 1.17437 0.81390 0.75574 0.55466 0.95426 0.73956 0.92854 0.13965 0.22161 0.03090 1.17438 0.81396 0.75529 0.55254 0.92248 0.72540 0.96798 0.03542 0.20887 0.19120 1.17433 0.81390 0.74987 0.64924 0.94174 0.90747 0.77957 0.16934 0.16539 0.18401 1.17435 0.81401 0.75156 0.54370 0.91794 0.76840 0.94626 0.03759 0.24218 0.21182 1.17436 0.81400 0.75163 0.55488 0.94621 0.76368 0.92104 0.19195 0.23896 0.03845 1.17415 0.81430 0.72423 0.72771 0.89962 0.93092 0.92347 0.17420 0.23141 0.21743 0.50203 0.19069 0.50206 0.19071 0.51734 0.23761 0.51078 0.21362 0.49282 0.17440 0.51792 0.23634 0.51779 0.23448 0.51090 0.25492 0.51101 0.25500 0.50678 0.24687 6.4773 0.0707 -1.9564 6.7667 -113.8843 -142.5458 -121.8805 0.3676 -10.8182 -0.0718 12.2192 -16.4423 4.2231 0.3676 -10.8182 -0.0718 179.2248 1.1082 -31.8066 52.9096 2.1023 13.8484 2.7622 -0.2158 19.8515 -0.9874 -6421.3006 -2325.5538 -994.0860 5.3658 -167.6131 6.3396 0.7844 -14.2430 4.8296 -1741.2606 -1215.2511 -471.7667 -5.5720 -43.2995 -0.5635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,19,20,16,17,11,12,18,15,9,8,14,13,10,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:31O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s4;s3s5;;;s1s8s9;s8;s8;s6s12;s7s11;;s9;s9;s13s14;s15s16;s15s17;s15;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.277512 0.000000 4.968729 7.157255 0.000000 7.126679 2.282191 6.338836 0.000000 6.375458 6.333237 2.282409 4.881368 0.000000 6.072265 1.289547 6.109132 1.287618 5.093741 0.000000 5.155069 6.109119 1.287489 5.100466 1.288468 4.982535 0.000000 2.390379 4.183375 4.192591 4.817433 4.818008 3.795568 3.800356 0.000000 2.411539 5.246175 6.461880 6.694017 7.381735 5.463221 6.303695 2.612252 0.000000 1.270329 5.180645 5.098047 6.195604 6.143678 5.069457 5.007809 1.516257 1.490792 0.000000 2.836160 5.015774 2.775784 5.025917 3.648594 4.290857 2.499671 1.417455 3.827053 2.510320 0.000000 3.625845 2.768806 5.023061 3.649830 5.025741 2.497984 4.295976 1.414978 3.125201 2.572842 2.446559 0.000000 4.766805 2.380807 4.777275 2.381857 4.163823 1.491515 3.763442 2.436457 4.518865 3.848809 2.799429 1.410873 0.000000 4.210963 4.776821 2.381446 4.171479 2.381446 3.764218 1.493090 2.437165 5.015335 3.806435 1.406304 2.802901 2.396272 0.000000 5.097079 6.553667 9.205186 8.458643 10.004162 7.203547 8.998952 5.325803 2.862308 4.351502 6.592644 5.393257 6.694818 7.667605 0.000000 3.677884 4.783820 6.944799 6.344310 7.588202 5.129186 6.630757 3.093513 1.422469 2.562265 4.329468 3.160722 4.417106 5.291350 2.463709 0.000000 2.863424 6.327167 7.543321 7.935290 8.625973 6.677451 7.502672 3.861310 1.423137 2.498851 5.004169 4.392853 5.803199 6.266280 2.461791 2.448018 0.000000 5.045957 3.643262 3.643710 2.765056 2.759846 2.490864 2.491711 2.859870 5.339034 4.373085 2.468877 2.471969 1.405864 1.408477 7.752874 5.370332 6.643929 0.000000 4.838744 5.527398 8.328915 7.314186 8.946978 6.101495 8.017240 4.491379 2.456849 3.843291 5.737861 4.418673 5.618221 6.676052 1.419847 1.409134 2.818535 6.665869 0.000000 4.253957 6.892255 8.831293 8.716925 9.835832 7.437285 8.746792 5.044946 2.455868 3.799080 6.258090 5.359590 6.751585 7.465909 1.422998 2.820719 1.404748 7.719556 2.439094 0.000000 6.581902 7.583002 10.687478 9.596883 11.439116 8.365587 10.463295 6.809817 4.377716 5.866955 8.085019 6.771008 8.014954 9.122405 1.515682 3.853782 3.850626 9.131299 2.554973 2.556204 0.000000 2.564363 6.086857 2.451131 6.094361 3.990031 5.384180 2.713240 2.181721 4.094345 2.698772 1.093826 3.439499 3.892887 2.177021 6.887137 4.784129 5.102578 3.454700 6.161132 6.409822 8.388929 0.000000 3.983818 2.411044 6.099532 3.960660 6.086809 2.682641 5.388254 2.196924 2.878626 2.831781 3.450296 1.093096 2.164141 3.895203 4.704755 2.735353 4.011667 3.445338 3.785262 4.777855 5.996690 4.362021 0.000000 4.014928 4.237931 6.407035 5.571525 6.845981 4.434759 5.981149 2.797636 2.190347 2.807552 3.901753 2.684997 3.732682 4.656939 3.447310 1.095301 3.446639 4.629329 2.166206 3.915318 4.720356 4.492053 2.456474 0.000000 2.540430 6.928806 7.482926 8.416984 8.727639 7.188344 7.560767 4.125755 2.168828 2.667807 5.105156 4.838597 6.218730 6.423561 3.459011 3.432990 1.095015 6.937536 3.913253 2.182130 4.736814 5.044947 4.587031 4.343726 0.000000 6.109577 3.997737 3.993544 2.453852 2.444115 2.718976 2.716402 3.952700 6.411754 5.465594 3.460488 3.464341 2.187313 2.188684 8.749755 6.365876 7.722248 1.092830 7.617436 8.772621 10.091778 4.358190 4.345600 5.563145 8.021065 0.000000 5.794676 5.593479 8.854169 7.362977 9.299193 6.225461 8.461774 5.147824 3.446267 4.728153 6.342997 4.893032 5.923047 7.133716 2.177998 2.169959 3.914455 6.989437 1.096080 3.434354 2.759137 6.841488 4.242599 2.483977 5.009019 7.855828 0.000000 4.913937 7.834422 9.686078 9.704335 10.781198 8.419411 9.665491 5.992237 3.446316 4.666096 7.167659 6.348056 7.746557 8.414164 2.180102 3.916979 2.167801 8.707911 3.433566 1.096263 2.758261 7.240697 5.752311 5.011507 2.513066 9.767527 4.341999 0.000000 6.890125 8.571824 11.214772 10.562338 12.136252 9.314058 11.097739 7.452131 4.899397 6.350671 8.676291 7.567998 8.867611 9.804061 2.178568 4.603608 4.114678 9.929308 3.416831 2.734783 1.103981 8.862630 6.848430 5.538265 4.833733 10.925476 3.731664 2.540230 0.000000 7.175755 7.760205 10.943654 9.709729 11.620008 8.531442 10.690104 7.181386 4.900680 6.371707 8.411189 7.084472 8.240894 9.373725 2.179529 4.102732 4.616854 9.336420 2.707806 3.441912 1.103462 8.745632 6.341338 4.785855 5.577542 10.251452 2.487471 3.770610 1.789242 0.000000 7.090614 7.460490 11.230925 9.596474 11.840295 8.373071 10.916356 7.196283 4.865503 6.334121 8.542870 6.985380 8.184433 9.516045 2.169973 4.359479 4.321323 9.396523 3.108478 3.055080 1.107580 8.936551 6.093016 5.200047 5.159613 10.323230 3.243299 3.144349 1.779328 1.780728 0.000000 0.4828355 0.1629623 0.1284391 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 56416 LenC2= 8998 LenP2D= 29115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1023.08979424803 -1022.57771195390 0.512082294124 -1022.81935511796 -0.241643164061 -1021.06294387749 1.756411240468 -1023.59503642535 -2.532092547856 -1023.52342197965 0.071614445702 -1023.60422495459 -0.080802974940 -1023.65394248924 -0.049717534648 -1023.65545822904 -0.001515739802 -1023.65581670325 -0.000358474211 -1023.65606142262 -0.000244719369 -1023.65609185074 -0.000030428119 -1023.65618075705 -0.000088906312 -1023.65617870100 0.000002056046 -1023.65618151072 -0.000002809717 -1023.65618145884 0.000000051877 -1023.65618153530 -0.000000076450 -1023.65618158608 -0.000000050784 -1023.65618158690 -0.000000000822 -1023.65618158703 -0.000000000133 -1023.65618158707 -0.000000000035 -1023.65618159 21 1.020629341272e+03 -5.468068534572e+03 1.885539756661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.54836711e+00 2.78155691e-02 -7.69707245e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004499018 -0.000035100 0.081710327 0.050222013 0.081370720 0.020423343 0.049860132 -0.081541354 0.020667866 -0.090171258 -0.004831732 -0.039515598 -0.090128916 0.005118731 -0.039566023 0.031901357 -0.062588100 0.015214920 0.032161161 0.062498707 0.015054339 0.005251333 0.000017108 0.002324374 -0.001528743 -0.000094906 0.005845713 -0.006536980 -0.000081772 -0.070798585 -0.000432450 -0.013963189 -0.000586559 -0.000390999 0.013952946 -0.000645219 0.007675045 -0.011618408 0.004734151 0.007734803 0.011595971 0.004705274 0.003984842 -0.001505511 -0.005722900 -0.010400602 0.000527998 -0.005448509 0.004319633 0.000477061 0.012113970 -0.015514118 0.000028914 -0.007536724 0.000670275 -0.000014345 -0.004651528 0.001957841 0.000014802 0.005296415 0.011887116 -0.000548722 -0.007984698 -0.002239422 0.002803958 -0.001495595 -0.002249200 -0.002787211 -0.001486694 -0.002760141 -0.000089410 -0.001006297 -0.001666932 -0.000094233 0.000096312 0.005872912 -0.000009003 0.002641971 0.000445710 -0.000337551 -0.004443110 0.004250447 -0.000337439 0.001088325 0.001864032 -0.000684348 0.002969274 -0.002024289 -0.000740541 -0.002938155 0.001486382 0.003495957 -0.001060382 0.090171258 0.025946056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.69287763851 -1023.69293687549 -0.000059236983 -1023.69293609786 0.000000777629 -1023.69293681669 -0.000000718824 -1023.69293716486 -0.000000348173 -1023.69293726127 -0.000000096413 -1023.69293727067 -0.000000009395 -1023.69293727113 -0.000000000458 -1023.69293727136 -0.000000000231 -1023.69293727138 -0.000000000021 -1023.69293727139 -0.000000000011 -1023.69293727 11 1.019118188500e+03 -5.419500035350e+03 1.862361102433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.827787 -18.827560 -18.825124 -18.824946 -18.782275 -14.238577 -14.235877 -10.020526 -10.013321 -10.012031 -9.980438 -9.977558 -9.977082 -9.973943 -9.950667 -9.945691 -9.942197 -9.935161 -9.933533 -9.931967 -9.915527 -1.138055 -1.135601 -0.983349 -0.980994 -0.977343 -0.864052 -0.811428 -0.791492 -0.771378 -0.736436 -0.705443 -0.687752 -0.676472 -0.663814 -0.625128 -0.578508 -0.569529 -0.556859 -0.536091 -0.520647 -0.498244 -0.497648 -0.495174 -0.492332 -0.486429 -0.474835 -0.463907 -0.449741 -0.448033 -0.436150 -0.415479 -0.404348 -0.401345 -0.398188 -0.393921 -0.387333 -0.379126 -0.373495 -0.360063 -0.339094 -0.334454 -0.323790 -0.299905 -0.297271 -0.292016 -0.287901 -0.285130 -0.278696 -0.265012 -0.262086 -0.257236 -0.250156 -0.232975 -0.167244 -0.162493 -0.133731 -0.083772 -0.073298 -0.065575 -0.023077 0.016895 0.046719 0.053223 0.069309 0.075582 0.081160 0.101995 0.105628 0.112637 0.114947 0.122397 0.124609 0.127813 0.132690 0.138189 0.144145 0.151733 0.154607 0.169260 0.176233 0.180602 0.189090 0.203134 0.207725 0.216218 0.226156 0.227985 0.234400 0.240225 0.245577 0.246625 0.257695 0.271900 0.278942 0.284722 0.286596 0.291704 0.300732 0.307262 0.314644 0.324873 0.327687 0.330741 0.336338 0.340821 0.349608 0.359496 0.360503 0.368501 0.374423 0.377840 0.382248 0.391579 0.396766 0.405114 0.416531 0.423757 0.430558 0.435293 0.460623 0.468763 0.486074 0.496268 0.502364 0.509335 0.513941 0.514991 0.521066 0.532490 0.533330 0.540203 0.560789 0.573783 0.585886 0.600488 0.605409 0.617910 0.630457 0.637374 0.640306 0.653162 0.660488 0.668778 0.676806 0.707042 0.717888 0.721799 0.735525 0.748989 0.769389 0.780512 0.785148 0.806607 0.825982 0.863399 0.874555 0.889982 0.901953 0.915221 0.936808 0.941837 0.960259 0.969750 0.996067 1.001156 1.009017 1.025909 1.030770 1.061749 1.066157 1.075178 1.095050 1.110904 1.166665 1.204388 1.242958 1.253766 1.285650 1.324048 1.336977 1.379833 1.401185 1.447080 1.526980 1.540856 1.639715 1.711700 1.750302 22.213891 22.378142 22.487339 22.507922 22.536187 22.544140 22.570939 22.618814 22.630703 22.638822 22.655088 22.689038 22.727068 22.756824 31.303428 31.332940 41.421271 41.426917 41.516397 41.523274 41.542302 29.116566 29.116684 29.116523 29.116665 29.117028 22.046685 22.046693 15.954683 15.953760 15.953701 15.952548 15.952566 15.952945 15.952807 15.956537 15.953363 15.954216 15.954167 15.954610 15.954556 15.955822 2.501563 2.503115 2.818950 2.819509 2.598342 1.611061 1.508381 1.902921 1.757920 1.587721 1.615742 2.071149 1.868161 1.602501 1.643219 1.477481 1.685642 2.348849 1.966742 1.445337 1.715147 1.693708 2.034498 1.747304 1.784074 1.483780 2.495171 2.210987 1.438949 1.381261 1.398756 1.319669 1.405216 0.982720 1.403058 1.458789 1.831118 1.308770 1.328497 1.455214 1.312044 1.381448 1.543410 1.938846 2.303925 2.004608 2.362839 2.408838 2.587563 2.589032 1.147139 1.409272 2.326015 2.353969 2.473671 1.910567 1.624847 1.950936 1.488300 1.851316 3.014394 2.099299 3.135096 1.170824 1.629252 1.212181 1.659171 1.686188 1.680480 1.792488 2.079696 1.741296 1.538906 1.480373 1.513672 2.140100 1.473254 1.387380 1.453806 1.386941 2.127356 1.401022 2.421579 2.241999 1.771921 1.491746 2.103463 1.880221 1.325985 1.338597 1.263733 1.531646 1.315274 1.866574 1.549814 1.552333 1.780309 1.580884 1.633695 1.890196 2.044428 1.499966 1.554344 1.722779 1.763390 2.303352 1.683985 2.061195 2.045780 2.113150 2.157356 1.926232 2.023206 1.639643 2.163629 1.917574 1.595918 2.240201 2.333645 2.045302 1.848130 2.016741 2.221820 2.374991 2.070749 2.298498 2.361711 2.237360 2.286810 2.596064 2.311735 3.326824 2.109925 2.354110 3.058882 2.451837 2.381649 2.445342 2.293057 2.378967 2.490640 2.523436 2.583386 2.333394 2.352632 2.309726 2.285081 2.368974 2.380099 2.507859 2.290568 2.472586 2.235838 2.246416 2.792377 2.807909 2.685440 2.659200 2.741778 2.659811 2.925004 2.894315 2.911170 2.917007 2.969231 2.911572 2.936230 2.964020 2.680421 2.672116 3.028832 3.092763 2.999731 2.534019 2.673876 2.645354 2.557742 2.725009 3.897697 2.870044 3.921637 3.027482 2.960910 4.812295 4.839463 5.160050 5.346939 5.375658 57.411438 57.406972 57.417266 57.409187 57.412064 57.407512 57.405864 57.393914 57.392307 57.396331 57.389858 57.397861 57.385004 57.382098 80.066998 80.066981 105.851813 105.851033 105.843228 105.839913 105.837092 1.019118188500D+03 PT6253.500S 2018-02-22T16:19:01.000+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 29 30 31 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.146085 -0.166388 -0.166260 -0.162800 -0.162829 0.033673 0.033681 0.377836 0.300152 -0.028131 -0.515829 -0.516142 0.397344 0.397340 0.464492 -0.313191 -0.347519 -0.534866 -0.407811 -0.395163 -0.817431 0.307273 0.307227 0.245054 0.275602 0.332785 0.245738 0.247729 0.234176 0.233995 0.246350 0.00000 -14.23858 -14.23588 -10.02053 -10.01332 -10.01203 -9.98044 -9.97756 -9.97708 -9.97394 -9.95067 -9.94569 -9.94220 -9.93516 -9.93353 -9.93197 -9.91553 -1.13805 -1.13560 -0.98335 -0.98099 -0.97734 -0.86405 -0.81143 -0.79149 -0.77138 -0.73644 -0.70544 -0.68775 -0.67647 -0.66381 -0.62513 -0.57851 -0.56953 -0.55686 -0.53609 -0.52065 -0.49824 -0.49765 -0.49517 -0.49233 -0.48643 -0.47484 -0.46391 -0.44974 -0.44803 -0.43615 -0.41548 -0.40435 -0.40134 -0.39819 -0.39392 -0.38733 -0.37913 -0.37350 -0.36006 -0.33909 -0.33445 -0.32379 -0.29991 -0.29727 -0.29202 -0.28790 -0.28513 -0.27870 -0.26501 -0.26209 -0.25724 -0.25016 -0.23298 -0.16724 -0.16249 -0.13373 -0.08377 -0.07330 -0.06558 -0.02308 0.01689 0.04672 0.05322 0.06931 0.07558 0.08116 0.10200 0.10563 0.11264 0.11495 0.12240 0.12461 0.12781 0.13269 0.13819 0.14414 0.15173 0.15461 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13256 0.85912 0.97746 0.87959 1.34718 0.98594 1.02254 0.44676 0.30101 0.25571 1.13277 0.85880 0.99338 0.92990 1.06678 1.13122 1.08471 0.28593 0.33124 0.37532 1.13278 0.85879 0.99440 0.92971 1.33674 0.93955 1.00501 0.42576 0.22604 0.33147 1.13278 0.85879 0.99402 0.93117 0.91097 1.30923 1.06129 0.19856 0.42416 0.36066 1.13278 0.85880 0.99383 0.93096 0.94154 1.28721 1.05297 0.21506 0.41262 0.35794 1.15966 0.83046 0.89456 0.64862 0.94653 0.99279 0.96958 0.05835 0.19115 0.28775 1.15966 0.83046 0.89504 0.64522 0.97569 0.97203 0.96128 0.12456 0.14260 0.26979 1.17438 0.81382 0.75463 0.47348 0.91197 0.89096 0.79708 -0.11373 -0.24324 0.16191 1.17433 0.81390 0.75037 0.45809 0.89917 0.80982 0.90603 -0.09404 0.20266 -0.22102 1.17458 0.81368 0.78606 0.40592 0.92762 0.74962 0.80404 0.05828 0.15460 0.10484 1.17440 0.81387 0.75763 0.61802 0.90244 0.94565 0.75594 0.14578 0.22348 0.17265 1.17438 0.81382 0.75561 0.61801 0.93431 0.92576 0.75085 0.16734 0.17925 0.19624 1.17439 0.81390 0.76563 0.37939 0.94863 0.79514 0.83165 -0.25347 -0.05041 0.17834 1.17439 0.81389 0.76540 0.38823 0.86126 0.85793 0.85603 -0.14608 -0.13474 0.14723 1.17448 0.81400 0.76354 0.40098 0.90356 0.74373 0.90512 -0.12487 0.17050 -0.18382 1.17440 0.81394 0.75419 0.56522 0.93667 0.75818 0.91106 0.15383 0.22247 0.05575 1.17441 0.81398 0.75583 0.56337 0.90413 0.75158 0.94657 0.04339 0.19897 0.19797 1.17436 0.81390 0.75512 0.63284 0.97755 0.88037 0.76041 0.16706 0.16159 0.18170 1.17439 0.81404 0.75148 0.55711 0.90335 0.77940 0.93118 0.04540 0.23566 0.20191 1.17439 0.81403 0.75105 0.56749 0.93102 0.77745 0.90511 0.18086 0.21935 0.05231 1.17418 0.81433 0.72361 0.73326 0.88737 0.92346 0.92541 0.16912 0.22077 0.22771 0.49918 0.16981 0.50353 0.16606 0.51602 0.22794 0.51049 0.21498 0.49541 0.16358 0.51487 0.24364 0.51468 0.24435 0.50856 0.25836 0.50940 0.25908 0.50467 0.24996 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.207873 -0.190061 -0.180251 -0.181628 -0.183702 0.020565 0.023663 0.378739 0.300695 0.020761 -0.509862 -0.515569 0.416825 0.416465 0.432776 -0.345700 -0.350191 -0.504893 -0.393902 -0.373073 -0.799224 0.331008 0.330415 0.256042 0.274537 0.341011 0.241486 0.240968 0.233079 0.231518 0.245373 0.00000 2.59892208e+00 4.67105965e-01 -7.47243072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6058 1.1873 -1.8993 6.9752 -118.1981 -142.8012 -120.7166 1.8251 -5.8004 10.3508 9.0405 -15.5626 6.5221 1.8251 -5.8004 10.3508 235.6894 29.0180 -6.5215 45.1731 69.7275 -8.1802 10.6792 20.0324 5.6659 -29.2253 -7330.5264 -2086.3042 -885.9380 -388.8565 183.7802 -338.6861 549.2525 190.1433 446.7733 -1827.9855 -1334.1169 -513.7923 192.9059 63.9935 -70.4584 0 -1023.6929373 4.098E-9 5.771E-5 6.721388,-11.5703924,4.8490044,1.35689,-4.3124399,7.6955557 C01 [X(C14H10N2O5)] 2.5989221 0.467106 -0.7472431 @ -0.000031727 0.000136106 -0.000237649 -0.000018068 -0.000005249 -0.000009401 -0.000002360 -0.000033231 0.000005454 -0.000052597 0.000012473 -0.000024768 -0.000044293 -0.000000710 -0.000011663 0.000068968 -0.000006307 0.000054278 0.000067235 0.000037040 0.000018188 -0.000108998 -0.000164273 0.000003123 0.000168589 0.000019593 0.000085038 -0.000025789 -0.000076153 0.000241939 0.000107017 0.000040260 0.000005129 0.000020996 0.000055763 -0.000030798 0.000012783 -0.000004245 0.000018280 -0.000022856 0.000001865 0.000000501 -0.000019991 -0.000017986 0.000057615 0.000001249 0.000014000 -0.000103625 -0.000152976 -0.000020159 -0.000046137 -0.000010201 -0.000016387 -0.000015265 -0.000045191 -0.000019447 0.000002710 0.000044553 0.000033151 -0.000051864 0.000024074 0.000009252 -0.000012195 -0.000015988 0.000002410 0.000011056 0.000011326 -0.000012403 0.000003984 0.000020200 0.000007851 0.000026856 0.000023153 0.000007942 -0.000000174 -0.000000053 -0.000001674 0.000005883 0.000007643 -0.000002379 0.000007578 -0.000006601 0.000007585 -0.000003603 -0.000012981 -0.000001382 -0.000014565 -0.000004630 0.000008776 0.000008204 -0.000002485 -0.000012081 0.000005894 276.1601999999998 AuxInfo=1/0/N:21,19,20,16,17,11,12,18,15,9,8,14,13,10,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:31O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s4;s3s5;;;s1s8s9;s8;s8;s6s12;s7s11;;s9;s9;s13s14;s15s16;s15s17;s15;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000257903 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:21,19,20,16,17,11,12,18,15,9,8,14,13,10,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:31O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s4;s3s5;;;s1s8s9;s8;s8;s6s12;s7s11;;s9;s9;s13s14;s15s16;s15s17;s15;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20335.inp" -scrdir="/scratch/" chk=000257903-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 000257903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000060 0.139699 0.031000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.672883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.3277904018 230 544 230 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,19,20,16,17,11,12,18,15,9,8,14,13,10,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:31O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s4;s3s5;;;s1s8s9;s8;s8;s6s12;s7s11;;s9;s9;s13s14;s15s16;s15s17;s15;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.277511 0.000000 4.968729 7.157256 0.000000 7.126679 2.282192 6.338836 0.000000 6.375457 6.333237 2.282408 4.881368 0.000000 6.072265 1.289547 6.109132 1.287618 5.093741 0.000000 5.155068 6.109120 1.287489 5.100466 1.288468 4.982535 0.000000 2.390377 4.183376 4.192591 4.817434 4.818008 3.795569 3.800356 0.000000 2.411538 5.246176 6.461880 6.694018 7.381735 5.463222 6.303696 2.612252 0.000000 1.270328 5.180644 5.098048 6.195604 6.143678 5.069457 5.007809 1.516257 1.490793 0.000000 2.836159 5.015774 2.775785 5.025917 3.648594 4.290857 2.499671 1.417455 3.827053 2.510320 0.000000 3.625844 2.768806 5.023062 3.649830 5.025741 2.497985 4.295976 1.414979 3.125201 2.572841 2.446559 0.000000 4.766804 2.380807 4.777276 2.381857 4.163823 1.491515 3.763442 2.436458 4.518865 3.848809 2.799429 1.410873 0.000000 4.210962 4.776821 2.381447 4.171479 2.381446 3.764218 1.493090 2.437165 5.015335 3.806435 1.406304 2.802900 2.396272 0.000000 5.097079 6.553667 9.205187 8.458644 10.004161 7.203548 8.998952 5.325803 2.862308 4.351502 6.592644 5.393257 6.694818 7.667605 0.000000 3.677884 4.783820 6.944799 6.344311 7.588201 5.129186 6.630757 3.093513 1.422469 2.562265 4.329468 3.160722 4.417105 5.291349 2.463709 0.000000 2.863424 6.327167 7.543321 7.935290 8.625973 6.677452 7.502672 3.861310 1.423137 2.498850 5.004169 4.392853 5.803199 6.266280 2.461791 2.448017 0.000000 5.045957 3.643262 3.643711 2.765056 2.759846 2.490864 2.491711 2.859871 5.339035 4.373085 2.468877 2.471969 1.405865 1.408477 7.752874 5.370332 6.643930 0.000000 4.838743 5.527397 8.328916 7.314186 8.946978 6.101495 8.017240 4.491379 2.456848 3.843291 5.737860 4.418672 5.618220 6.676051 1.419847 1.409134 2.818535 6.665869 0.000000 4.253957 6.892255 8.831294 8.716925 9.835832 7.437285 8.746792 5.044946 2.455868 3.799081 6.258090 5.359589 6.751585 7.465908 1.422998 2.820719 1.404748 7.719556 2.439094 0.000000 6.581902 7.583002 10.687478 9.596883 11.439116 8.365587 10.463296 6.809818 4.377716 5.866955 8.085019 6.771008 8.014955 9.122405 1.515682 3.853782 3.850626 9.131299 2.554973 2.556204 0.000000 2.564363 6.086857 2.451131 6.094360 3.990031 5.384180 2.713240 2.181721 4.094345 2.698772 1.093826 3.439498 3.892887 2.177020 6.887137 4.784129 5.102578 3.454700 6.161132 6.409822 8.388930 0.000000 3.983817 2.411044 6.099533 3.960661 6.086809 2.682642 5.388255 2.196925 2.878626 2.831781 3.450296 1.093097 2.164140 3.895203 4.704755 2.735353 4.011666 3.445338 3.785262 4.777855 5.996690 4.362021 0.000000 4.014927 4.237931 6.407036 5.571525 6.845981 4.434759 5.981149 2.797636 2.190348 2.807553 3.901752 2.684997 3.732682 4.656938 3.447310 1.095302 3.446639 4.629329 2.166206 3.915319 4.720357 4.492053 2.456474 0.000000 2.540431 6.928806 7.482927 8.416985 8.727639 7.188344 7.560767 4.125755 2.168827 2.667807 5.105156 4.838597 6.218730 6.423561 3.459011 3.432990 1.095016 6.937537 3.913253 2.182130 4.736814 5.044948 4.587031 4.343727 0.000000 6.109576 3.997738 3.993544 2.453852 2.444115 2.718977 2.716402 3.952700 6.411754 5.465594 3.460488 3.464341 2.187314 2.188685 8.749755 6.365876 7.722248 1.092830 7.617436 8.772621 10.091778 4.358190 4.345601 5.563144 8.021065 0.000000 5.794676 5.593479 8.854170 7.362978 9.299193 6.225461 8.461774 5.147824 3.446268 4.728153 6.342997 4.893032 5.923047 7.133716 2.177998 2.169959 3.914455 6.989438 1.096081 3.434355 2.759138 6.841489 4.242599 2.483978 5.009020 7.855829 0.000000 4.913937 7.834422 9.686078 9.704335 10.781198 8.419411 9.665491 5.992237 3.446316 4.666095 7.167659 6.348056 7.746556 8.414164 2.180102 3.916978 2.167801 8.707911 3.433565 1.096263 2.758261 7.240697 5.752311 5.011507 2.513066 9.767527 4.341999 0.000000 6.890125 8.571824 11.214773 10.562338 12.136251 9.314059 11.097739 7.452131 4.899396 6.350671 8.676291 7.567997 8.867611 9.804061 2.178568 4.603608 4.114678 9.929308 3.416832 2.734782 1.103981 8.862630 6.848429 5.538265 4.833733 10.925476 3.731664 2.540230 0.000000 7.175755 7.760205 10.943655 9.709729 11.620008 8.531442 10.690104 7.181386 4.900680 6.371707 8.411189 7.084472 8.240894 9.373725 2.179529 4.102733 4.616853 9.336420 2.707806 3.441912 1.103462 8.745632 6.341338 4.785855 5.577542 10.251452 2.487471 3.770609 1.789242 0.000000 7.090614 7.460489 11.230925 9.596474 11.840295 8.373071 10.916356 7.196283 4.865503 6.334121 8.542869 6.985379 8.184432 9.516044 2.169973 4.359478 4.321323 9.396523 3.108477 3.055079 1.107580 8.936551 6.093015 5.200047 5.159612 10.323230 3.243299 3.144348 1.779328 1.780728 0.000000 C14H10N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,19,20,16,17,11,12,18,15,9,8,14,13,10,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:31O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s4;s3s5;;;s1s8s9;s8;s8;s6s12;s7s11;;s9;s9;s13s14;s15s16;s15s17;s15;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4828354 0.1629623 0.1284391 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= 10731 NPrTT= 56416 LenC2= 8998 LenP2D= 29115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1023.08330628128 -1023.15320351900 -0.069897237716 -1018.88415201372 4.269051505278 -1023.21382802401 -4.329676010289 -1021.27324014889 1.940587875124 -1023.61834536592 -2.345105217029 -1023.52916088341 0.089184482505 -1023.63223048003 -0.103069596623 -1023.69217292732 -0.059942447288 -1023.69197734712 0.000195580205 -1023.69251846015 -0.000541113029 -1023.69282155243 -0.000303092288 -1023.69283924856 -0.000017696123 -1023.69284658762 -0.000007339058 -1023.69295171261 -0.000105124995 -1023.69292067826 0.000031034348 -1023.69295326469 -0.000032586426 -1023.69295473013 -0.000001465440 -1023.69295530765 -0.000000577522 -1023.69295533677 -0.000000029116 -1023.69295534999 -0.000000013223 -1023.69295535279 -0.000000002798 -1023.69295535337 -0.000000000588 -1023.69295535343 -0.000000000055 -1023.69295535341 0.000000000017 -1023.69295535 25 1.019118063027e+03 -5.419499815033e+03 1.862361006251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035409. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 8.26D+02 1.25D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 1.40D+03 9.29D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 2.31D+00 1.49D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 2.23D-03 4.88D-03. 82 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 4.74D-07 7.86D-05. 23 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 4.05D-11 3.79D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 1.19D-14 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 480 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.146 -11.696 199.167 9.580 15.752 101.635 593.086 -8.785 493.690 39.485 59.970 192.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2345.800S 2018-02-22T16:29:05.000+01:00 -18.82779 -18.82756 -18.82513 -18.82495 -18.78228 -14.23858 -14.23588 -10.02053 -10.01332 -10.01203 -9.98044 -9.97756 -9.97708 -9.97394 -9.95067 -9.94570 -9.94220 -9.93516 -9.93353 -9.93197 -9.91553 -1.13805 -1.13560 -0.98335 -0.98099 -0.97735 -0.86405 -0.81143 -0.79149 -0.77138 -0.73644 -0.70544 -0.68775 -0.67647 -0.66382 -0.62513 -0.57851 -0.56953 -0.55686 -0.53609 -0.52065 -0.49824 -0.49765 -0.49517 -0.49233 -0.48643 -0.47484 -0.46391 -0.44974 -0.44803 -0.43615 -0.41548 -0.40435 -0.40134 -0.39819 -0.39392 -0.38733 -0.37913 -0.37350 -0.36006 -0.33909 -0.33445 -0.32379 -0.29990 -0.29727 -0.29202 -0.28790 -0.28513 -0.27870 -0.26501 -0.26209 -0.25723 -0.25016 -0.23298 -0.16724 -0.16249 -0.13373 -0.08377 -0.07330 -0.06557 -0.02308 0.01688 0.04672 0.05322 0.06930 0.07558 0.08115 0.10199 0.10563 0.11264 0.11495 0.12240 0.12460 0.12781 0.13269 0.13819 0.14414 0.15173 0.15461 0.16925 0.17625 0.18061 0.18909 0.20313 0.20773 0.21620 0.22615 0.22799 0.23438 0.24022 0.24555 0.24660 0.25768 0.27192 0.27894 0.28474 0.28661 0.29170 0.30074 0.30725 0.31465 0.32489 0.32767 0.33074 0.33628 0.34084 0.34962 0.35948 0.36049 0.36850 0.37442 0.37783 0.38225 0.39156 0.39678 0.40509 0.41657 0.42376 0.43056 0.43529 0.46061 0.46874 0.48609 0.49625 0.50237 0.50934 0.51392 0.51497 0.52107 0.53250 0.53334 0.54021 0.56078 0.57377 0.58588 0.60052 0.60543 0.61791 0.63049 0.63739 0.64030 0.65316 0.66049 0.66877 0.67681 0.70704 0.71789 0.72179 0.73553 0.74898 0.76936 0.78052 0.78512 0.80662 0.82598 0.86340 0.87455 0.88998 0.90193 0.91523 0.93680 0.94184 0.96025 0.96975 0.99605 1.00115 1.00902 1.02589 1.03072 1.06173 1.06616 1.07520 1.09507 1.11090 1.16668 1.20439 1.24295 1.25376 1.28562 1.32403 1.33698 1.37987 1.40117 1.44709 1.52699 1.54086 1.63973 1.71170 1.75030 22.21389 22.37814 22.48734 22.50792 22.53618 22.54414 22.57094 22.61881 22.63070 22.63882 22.65509 22.68904 22.72707 22.75682 31.30343 31.33294 41.42127 41.42692 41.51639 41.52327 41.54230 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.207870 -0.190048 -0.180238 -0.181629 -0.183702 0.020559 0.023639 0.378642 0.300646 0.020766 -0.509855 -0.515686 0.416842 0.416587 0.432818 -0.345694 -0.350063 -0.504836 -0.393847 -0.373171 -0.799193 0.331013 0.330466 0.256028 0.274478 0.340978 0.241452 0.240980 0.233068 0.231512 0.245357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N C C C C C C C C C C C C C C -0.207870 -0.190048 -0.180238 -0.181629 -0.183702 0.020559 0.023639 0.378642 0.300646 0.020766 -0.178842 -0.185219 0.416842 0.416587 0.432818 -0.089666 -0.075586 -0.163858 -0.152395 -0.132192 -0.089255 0.00000 -2.68927289e+00 3.81420221e-01 3.91773121e-01 2.97145507e+02 -1.16959538e+01 1.99166902e+02 9.57995011e+00 1.57517667e+01 1.01634829e+02 -38.4616 -3.1631 -0.0005 0.0002 0.0005 0.6507 3.6034 24.0442 42.5570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.2639 23.9926 42.5519 47.8338 50.8164 63.5496 98.5907 121.0966 137.3609 149.6143 195.4831 210.6093 224.1451 270.0523 305.1967 330.1261 342.0943 348.3792 398.4004 407.4734 451.6335 463.8017 477.2451 500.1828 538.0790 585.8161 601.0531 634.6094 646.3124 683.0733 697.1869 708.1319 715.6535 724.2033 760.7209 774.3542 813.8809 842.2529 859.7019 867.9422 956.1058 969.4652 970.7482 974.8093 982.3773 988.1904 990.7852 994.6116 1013.8403 1046.3160 1073.1792 1107.1191 1128.8522 1170.0038 1195.4912 1206.2716 1219.0021 1227.0043 1242.9372 1287.5423 1311.6471 1370.0514 1378.5762 1383.8265 1394.1475 1397.6121 1413.9062 1434.0918 1458.4381 1466.0477 1471.7801 1501.7469 1536.8707 1572.9348 1589.7104 1612.3384 1618.6830 2979.0529 3061.5482 3093.3531 3129.9641 3132.3709 3152.7685 3162.0551 3179.6063 3181.7578 3192.5718 1.0177 7.3975 5.8281 9.7117 13.1117 5.3543 6.0475 7.5364 12.4677 7.8369 4.9963 4.7812 5.6495 5.0694 8.4404 11.8824 3.4274 6.9856 6.2246 3.0273 4.9299 5.4957 3.6753 8.0950 5.8912 5.3435 5.8612 6.8626 4.9497 12.1958 2.9709 6.1437 5.1346 8.8905 2.9042 6.2458 6.9902 1.6130 1.3596 7.9252 2.2042 1.4974 1.4225 2.4665 1.5962 2.6211 1.6440 1.4882 2.6728 1.5997 1.3973 1.5721 1.3134 4.7527 1.2624 13.4153 7.3908 2.9281 1.2312 4.3876 1.3226 4.5732 9.6417 10.3589 5.7340 1.2188 3.6940 5.5558 3.8010 1.1179 1.0610 2.6351 9.2392 6.3466 7.9072 7.9802 6.4005 1.0394 1.0940 1.1001 1.0877 1.0891 1.0960 1.0962 1.0919 1.0928 1.0930 0.0009 0.0025 0.0062 0.0131 0.0199 0.0127 0.0346 0.0651 0.1386 0.1034 0.1125 0.1250 0.1672 0.2178 0.4632 0.7630 0.2363 0.4995 0.5821 0.2961 0.5925 0.6965 0.4932 1.1932 1.0050 1.0804 1.2476 1.6284 1.2182 3.3527 0.8508 1.8151 1.5494 2.7472 0.9902 2.2066 2.7281 0.6742 0.5921 3.5176 1.1872 0.8292 0.7898 1.3809 0.9076 1.5081 0.9508 0.8674 1.6186 1.0319 0.9482 1.1353 0.9861 3.8332 1.0630 11.5012 6.4707 2.5973 1.1207 4.2854 1.3407 5.0576 10.7961 11.6877 6.5664 1.4027 4.3510 6.7321 4.7635 1.4156 1.3541 3.5013 12.8576 9.2515 11.7736 12.2230 9.8807 5.4347 6.0418 6.2024 6.2784 6.2961 6.4184 6.4578 6.5039 6.5184 6.5635 0.6739 0.4959 0.5023 0.0354 0.0132 0.6187 4.4989 6.5117 2.2592 2.8334 2.4463 1.7295 0.5826 1.2437 2.3571 0.6736 3.7493 2.0602 0.2278 0.3037 4.4572 0.6606 13.4075 7.0730 0.6398 0.5051 25.4507 0.5906 9.5144 42.6004 38.5903 18.8390 12.7197 0.6736 31.1440 7.2187 0.9902 27.1506 13.1407 8.7781 27.6803 21.2617 1.3459 26.2329 5.5406 1.8658 3.1281 11.7858 1.2688 21.4613 66.2339 72.2435 12.5457 7.1564 86.2275 308.5077 194.3007 1.1085 0.1053 203.5406 15.6297 4.8900 50.8532 147.1078 9.7030 17.3072 18.7403 14.6327 18.6562 14.3027 14.6213 1.8757 157.5455 9.3410 49.6606 43.5820 66.2356 17.8806 19.1712 14.0743 8.9490 17.0164 14.1200 4.3831 15.5938 2.1720 25.8765 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.06 -0.18 0.54 0.14 0.49 -0.19 -0.26 -0.40 -0.38 0.01 -0.11 0.28 -0.09 -0.03 0.17 0.10 0.00 -0.15 -0.06 0.00 0.01 0.07 0.02 -0.23 -0.06 -0.02 0.08 0.07 0.01 -0.14 0.00 -0.04 0.11 0.00 -0.03 0.09 0.00 -0.06 0.18 0.03 -0.02 0.04 -0.02 -0.04 0.12 -0.02 -0.02 0.06 0.03 -0.01 -0.04 -0.02 0.08 -0.14 -0.04 0.02 0.03 0.03 -0.03 0.04 0.01 0.00 -0.03 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