Gaussian 09 GINC-KIMIK2073 CBGUSER 000236071 EM64L-G09RevD.01 16-Dec-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 198.11129999999991 0 1 AuxInfo=1/0/N:14,8,7,10,13,15,6,9,11,12,5,3,4,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s5s6;s6;s1s10;s2s11;s9s12;s8;s1s2;s7;s7;s8;s8;s10;s13;s15;s15;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32746.inp" -scrdir="/scratch/" chk=000236071.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236071 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 16 16 16 16 14 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 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 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 14 14 14 15 15 11 15 12 15 5 5 9 7 9 10 8 16 17 14 18 19 13 11 20 12 13 21 24 25 26 22 23 1.3753 1.4748 1.3912 1.4623 1.2221 1.223 1.4714 1.4963 1.4125 1.423 1.5332 1.1193 1.1193 1.5268 1.1087 1.1087 1.4299 1.3735 1.089 1.4342 1.3655 1.0956 1.0968 1.0968 1.0962 1.0983 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 3 3 4 7 7 9 6 6 6 8 8 16 7 7 7 14 14 18 5 5 6 6 6 11 1 1 10 2 2 11 9 9 12 8 8 8 24 24 25 1 1 1 2 2 22 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 9 9 9 10 10 8 16 17 16 17 17 14 18 19 18 19 19 6 13 13 11 20 20 10 12 12 11 13 13 12 21 21 24 25 26 25 26 26 2 22 23 22 23 23 106.328 105.9395 123.6226 117.5201 118.8573 120.7957 120.059 119.1453 116.5708 109.0758 109.0699 109.2253 109.2311 102.7762 111.0352 110.1205 110.1218 109.4526 109.4502 106.5544 122.4949 114.6817 122.8234 117.8495 121.3997 120.7508 127.9068 109.8717 122.2215 109.9092 128.5439 121.5469 116.4134 120.5733 123.0133 111.8278 111.8302 111.1367 107.1548 107.3177 107.3163 107.9516 107.5176 107.5177 108.2002 108.1998 117.1372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 15 15 12 12 12 3 3 4 4 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 6 6 6 6 20 20 1 1 10 10 2 2 11 11 1 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 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 15 15 15 12 12 15 15 15 9 9 9 9 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 10 12 2 22 23 11 13 1 22 23 6 13 6 13 8 16 17 8 16 17 5 13 5 13 11 20 11 20 14 18 19 14 18 19 14 18 19 24 25 26 24 25 26 24 25 26 12 21 12 21 1 12 1 12 2 13 2 13 9 21 9 21 -179.996 0.0042 -0.0055 116.517 -116.5277 -0.0022 -179.9992 0.0048 -116.0728 116.0822 -179.9981 -0.0022 0.0058 -179.9983 -179.9444 -55.715 55.8233 0.0589 124.2883 -124.1734 -0.0128 179.9915 179.9839 -0.0117 -179.9943 0.0071 0.009 -179.9897 179.9513 -58.6572 58.562 55.7983 177.1898 -65.591 -55.8988 65.4927 -177.2881 -60.175 60.0056 179.9152 178.0427 -61.7768 58.1329 61.6074 -178.2121 -58.3024 -179.9897 0.0088 0.0063 -179.9953 179.9987 -0.0016 -0.0026 179.9971 -0.0013 179.9959 179.9989 -0.0039 179.9981 -0.0002 0.0015 -179.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5774 LenP2D= 19623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.60D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00411 0.00747 0.00815 0.00993 0.01423 0.01520 0.01781 0.01880 0.01961 0.02040 0.02120 0.02182 0.02270 0.03659 0.03685 0.04824 0.05247 0.05514 0.05548 0.07375 0.08087 0.09436 0.09779 0.10096 0.11504 0.11773 0.12012 0.13315 0.15670 0.15969 0.16000 0.16014 0.16031 0.19927 0.21906 0.22268 0.22939 0.23412 0.24710 0.24994 0.25021 0.25646 0.26533 0.29180 0.29594 0.31278 0.31635 0.31657 0.32739 0.32773 0.33014 0.33750 0.33867 0.34012 0.34040 0.34185 0.34239 0.34288 0.34933 0.35448 0.37989 0.39911 0.41019 0.44951 0.45760 0.48509 0.48951 0.50906 0.71814 0.74416 0.94490 RFO step: Lambda=-1.43038696D-06. 1 2 0.00075052 0.00000029 0.00000030 0.00000023 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 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 D60 D61 D62 2.65719 2.82571 2.67238 2.80784 2.44992 2.44806 2.79778 2.88601 2.71321 2.69695 2.91698 2.09239 2.09238 2.91763 2.09510 2.09510 2.69971 2.63435 2.06032 2.66825 2.61734 2.06095 2.08966 2.08966 2.08775 2.08382 2.08382 1.84456 1.84335 2.13784 2.05975 2.08559 2.16785 2.07495 2.04039 2.02941 1.89947 1.89947 1.90756 1.90757 1.80728 1.93891 1.92485 1.92489 1.90414 1.90415 1.86525 2.13528 1.99306 2.15485 2.08459 2.10522 2.09338 2.22098 1.93063 2.13158 1.92996 2.23822 2.11500 2.03997 2.08947 2.15375 1.93872 1.93872 1.94137 1.87737 1.88250 1.88250 1.87628 1.89651 1.89650 1.90706 1.90705 1.97776 3.14159 0.00000 0.00000 2.06200 -2.06198 0.00000 -3.14156 0.00000 -2.05517 2.05515 3.14142 -0.00015 -0.00033 3.14129 -3.14147 -0.97902 0.97924 0.00007 2.16253 -2.16240 -0.00007 3.14150 3.14157 -0.00004 -3.14152 0.00006 0.00002 -3.14157 3.14143 -1.02825 1.02789 0.98316 3.09666 -1.13038 -0.98347 1.13004 -3.09701 -1.04459 1.04430 3.14144 3.11296 -1.08133 1.01582 1.08109 -3.11321 -1.01606 -3.14159 0.00001 0.00003 -3.14156 -3.14158 0.00001 0.00002 -3.14158 0.00000 3.14157 -3.14159 -0.00002 3.14157 -0.00003 0.00000 3.14159 -0.00022 0.00002 -0.00018 0.00005 0.00000 -0.00015 -0.00030 -0.00001 0.00007 -0.00001 0.00008 0.00000 0.00000 -0.00011 0.00005 0.00005 0.00016 0.00006 0.00000 0.00029 -0.00014 0.00004 0.00009 0.00009 0.00006 -0.00003 -0.00003 -0.00005 -0.00009 0.00039 -0.00011 -0.00028 -0.00018 0.00009 0.00010 0.00013 -0.00005 -0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00012 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00010 -0.00006 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00011 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00006 -0.00004 -0.00003 -0.00006 -0.00008 -0.00021 -0.00001 0.00005 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00014 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00010 0.00010 -0.00009 0.00012 -0.00002 -0.00017 0.00007 0.00010 0.00009 0.00006 0.00006 -0.00005 -0.00005 -0.00014 0.00009 -0.00003 -0.00002 0.00001 0.00001 -0.00006 -0.00007 0.00021 -0.00014 -0.00003 0.00007 -0.00004 0.00002 -0.00004 0.00002 -0.00005 0.00005 0.00000 0.00005 -0.00002 -0.00004 0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00010 -0.00004 -0.00004 -0.00003 -0.00003 0.00022 0.00000 0.00000 0.00000 -0.00011 0.00011 0.00000 0.00000 0.00000 0.00011 -0.00012 -0.00034 -0.00033 0.00034 0.00035 0.00000 0.00005 -0.00005 0.00000 0.00006 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00011 -0.00005 -0.00016 0.00011 0.00016 0.00006 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00003 0.00003 0.00003 0.00000 -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 -0.00049 0.00002 -0.00042 0.00011 -0.00009 -0.00024 -0.00089 -0.00008 0.00024 -0.00004 0.00027 0.00001 0.00001 -0.00039 0.00016 0.00016 0.00036 0.00011 0.00001 0.00079 -0.00031 0.00013 0.00026 0.00027 0.00018 -0.00009 -0.00009 -0.00026 -0.00038 0.00160 -0.00071 -0.00089 -0.00047 0.00007 0.00040 0.00060 -0.00012 -0.00010 0.00004 0.00003 -0.00059 0.00003 0.00007 0.00005 -0.00006 -0.00007 -0.00002 0.00044 0.00012 -0.00055 -0.00004 -0.00012 0.00016 0.00007 0.00003 -0.00010 0.00013 0.00003 -0.00017 0.00046 -0.00027 -0.00019 0.00014 0.00014 -0.00025 0.00003 -0.00003 -0.00003 0.00047 0.00013 0.00012 -0.00014 -0.00014 -0.00038 -0.00001 -0.00001 0.00002 0.00017 -0.00014 0.00000 0.00000 -0.00001 -0.00035 0.00032 0.00023 0.00018 -0.00018 -0.00023 -0.00004 0.00036 -0.00044 -0.00003 0.00037 -0.00043 -0.00001 0.00005 -0.00002 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00034 -0.00036 -0.00031 0.00032 0.00031 0.00035 -0.00009 0.00013 0.00002 -0.00015 0.00007 -0.00004 -0.00006 0.00017 0.00006 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00051 -0.00004 -0.00045 0.00008 -0.00015 -0.00033 -0.00110 -0.00009 0.00029 -0.00002 0.00026 0.00002 0.00003 -0.00041 0.00016 0.00016 0.00050 0.00008 -0.00001 0.00081 -0.00032 0.00010 0.00025 0.00025 0.00017 -0.00010 -0.00010 -0.00017 -0.00028 0.00151 -0.00059 -0.00092 -0.00064 0.00014 0.00049 0.00069 -0.00006 -0.00004 -0.00001 -0.00002 -0.00073 0.00012 0.00004 0.00003 -0.00005 -0.00006 -0.00008 0.00037 0.00032 -0.00069 -0.00008 -0.00004 0.00012 0.00009 -0.00001 -0.00008 0.00008 0.00009 -0.00017 0.00052 -0.00029 -0.00023 0.00014 0.00014 -0.00021 0.00003 -0.00005 -0.00005 0.00037 0.00009 0.00009 -0.00018 -0.00018 -0.00016 -0.00001 -0.00001 0.00002 0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00023 0.00021 -0.00011 -0.00016 0.00016 0.00012 -0.00004 0.00042 -0.00049 -0.00002 0.00043 -0.00048 -0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00045 -0.00041 -0.00047 0.00043 0.00047 0.00041 -0.00010 0.00012 0.00001 -0.00019 0.00003 -0.00008 -0.00003 0.00019 0.00008 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.65667 2.82567 2.67193 2.80792 2.44977 2.44773 2.79668 2.88592 2.71349 2.69693 2.91725 2.09241 2.09240 2.91722 2.09526 2.09526 2.70022 2.63444 2.06031 2.66907 2.61702 2.06105 2.08991 2.08991 2.08791 2.08372 2.08372 1.84439 1.84307 2.13934 2.05917 2.08468 2.16721 2.07509 2.04088 2.03010 1.89941 1.89943 1.90755 1.90755 1.80654 1.93903 1.92490 1.92492 1.90409 1.90409 1.86516 2.13564 1.99338 2.15416 2.08451 2.10518 2.09350 2.22107 1.93062 2.13150 1.93004 2.23831 2.11484 2.04049 2.08918 2.15352 1.93886 1.93886 1.94116 1.87739 1.88245 1.88245 1.87665 1.89660 1.89659 1.90688 1.90687 1.97760 3.14158 -0.00001 0.00002 2.06206 -2.06201 0.00001 -3.14156 -0.00002 -2.05540 2.05535 3.14131 -0.00031 -0.00016 3.14141 -3.14151 -0.97860 0.97875 0.00005 2.16296 -2.16288 -0.00007 3.14154 3.14156 -0.00002 -3.14155 0.00005 0.00001 -3.14158 3.14142 -1.02822 1.02786 0.98271 3.09625 -1.13085 -0.98304 1.13051 -3.09660 -1.04469 1.04442 3.14146 3.11277 -1.08130 1.01573 1.08106 -3.11301 -1.01597 -3.14157 0.00003 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00001 3.14158 -3.14158 -0.00001 3.14158 -0.00002 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000388 0.000076 0.003973 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.371905e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 14 14 14 15 15 11 15 12 15 5 5 9 7 9 10 8 16 17 14 18 19 13 11 20 12 13 21 24 25 26 22 23 1.4061 1.4953 1.4142 1.4858 1.2964 1.2955 1.4805 1.5272 1.4358 1.4272 1.5436 1.1072 1.1072 1.5439 1.1087 1.1087 1.4286 1.394 1.0903 1.412 1.385 1.0906 1.1058 1.1058 1.1048 1.1027 1.1027 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 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 11 12 3 3 4 7 7 9 6 6 6 8 8 16 7 7 7 14 14 18 5 5 6 6 6 11 1 1 10 2 2 11 9 9 12 8 8 8 24 24 25 1 1 1 2 2 22 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 9 9 9 10 10 8 16 17 16 17 17 14 18 19 18 19 19 6 13 13 11 20 20 10 12 12 11 13 13 12 21 21 24 25 26 25 26 26 2 22 23 22 23 23 105.6856 105.6159 122.4891 118.0153 119.4957 124.2087 118.8857 116.9056 116.2768 108.8316 108.8316 109.2952 109.2957 103.5493 111.0914 110.286 110.2881 109.0993 109.0997 106.8707 122.3425 114.1939 123.4636 119.438 120.6202 119.9418 127.2527 110.617 122.1303 110.5785 128.2407 121.1807 116.8817 119.7175 123.4008 111.0806 111.0802 111.2326 107.5652 107.8593 107.8594 107.503 108.6618 108.6614 109.2662 109.2659 113.3173 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0|-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 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 15 15 11 11 11 15 15 12 12 12 3 3 4 4 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 6 6 6 6 20 20 1 1 10 10 2 2 11 1 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 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 11 11 15 15 15 12 12 15 15 15 9 9 9 9 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 10 12 2 22 23 11 13 1 22 23 6 13 6 13 8 16 17 8 16 17 5 13 5 13 11 20 11 20 14 18 19 14 18 19 14 18 19 24 25 26 24 25 26 24 25 26 12 21 12 21 1 12 1 12 2 13 2 13 9 21 9 179.9997 -0.0001 0.0001 118.1438 -118.1429 0.0001 -179.9984 -0.0002 -117.7524 117.7514 179.9901 -0.0085 -0.0187 179.9827 -179.9932 -56.0936 56.1064 0.004 123.9036 -123.8964 -0.0038 179.9947 179.999 -0.0025 -179.9961 0.0037 0.0013 -179.9989 179.9907 -58.9143 58.8939 56.3307 177.4256 -64.7662 -56.3486 64.7463 -177.4455 -59.8507 59.8339 179.9915 178.3597 -61.9557 58.2019 61.9419 -178.3735 -58.2159 -179.9996 0.0005 0.0018 -179.9981 -179.9993 0.0004 0.0009 -179.9993 -0.0001 179.9986 -179.9999 -0.0012 179.9985 -0.0016 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:14,8,7,10,13,15,6,9,11,12,5,3,4,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s5s6;s6;s1s10;s2s11;s9s12;s8;s1s2;s7;s7;s8;s8;s10;s13;s15;s15;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375441 0.000000 6.154482 5.022310 0.000000 6.336314 6.001833 2.155040 0.000000 5.577220 4.922534 1.222050 1.222978 0.000000 3.715333 4.176088 3.603836 2.823045 2.528492 0.000000 4.993426 5.671308 4.189157 2.595406 2.969346 1.496253 0.000000 5.224536 6.464762 5.715586 4.074981 4.498543 2.577132 1.533168 0.000000 4.112621 3.720120 2.306551 2.323303 1.471417 1.412486 2.529419 3.888468 0.000000 2.469601 3.615480 4.751286 4.241188 3.815275 1.422973 2.529140 2.898165 2.444943 0.000000 1.375312 2.313251 4.876882 4.961092 4.222720 2.395255 3.770409 4.271583 2.752572 1.373461 0.000000 2.299826 1.391207 4.006307 4.691055 3.685840 2.803248 4.299254 5.186877 2.376243 2.458401 1.434158 0.000000 3.589051 2.483449 2.641993 3.562015 2.442743 2.495894 3.861186 5.072453 1.429940 2.880907 2.443484 1.365505 0.000000 6.748559 7.942692 6.522998 4.569467 5.314076 3.898825 2.522335 1.526800 5.051728 4.414485 5.787096 6.630401 6.360663 0.000000 1.474808 1.462287 6.255954 6.910852 5.955870 4.620056 6.042676 6.508288 4.589061 3.630661 2.281887 2.278397 3.620759 8.033150 0.000000 5.666924 6.146444 4.033698 2.273395 2.863172 2.141587 1.119332 2.175705 2.797967 3.276218 4.415183 4.775554 4.162253 2.730570 6.631107 0.000000 5.666194 6.146381 4.034935 2.274912 2.864382 2.141493 1.119309 2.175762 2.798578 3.275475 4.414665 4.775545 4.162718 2.731453 6.630676 1.749253 0.000000 4.928032 6.358036 6.144272 4.668992 4.960927 2.846310 2.179280 1.108692 4.188547 2.823641 4.125650 5.165213 5.226503 2.165128 6.260696 3.100224 2.549718 0.000000 4.927313 6.356812 6.143279 4.668484 4.960089 2.845634 2.179294 1.108689 4.187559 2.823131 4.124800 5.164046 5.225284 2.165095 6.259674 2.550335 3.100294 1.777315 0.000000 2.779254 4.457376 5.737308 4.950257 4.717816 2.196716 2.764088 2.511109 3.442750 1.089019 2.145204 3.447008 3.969678 4.011775 4.165285 3.568896 3.567708 2.255589 2.255830 0.000000 4.466522 2.834368 2.297860 3.851738 2.631255 3.480826 4.728859 6.044882 2.199718 3.976252 3.455806 2.166820 1.095593 7.250971 4.197661 4.900368 4.901099 6.238848 6.237536 5.065130 0.000000 2.087234 2.085165 6.845677 7.538614 6.581476 5.268666 6.663121 7.078410 5.241976 4.262628 2.979687 2.981571 4.260855 8.593876 1.098339 7.136304 7.361998 6.925000 6.679116 4.720738 4.766370 0.000000 2.087234 2.085160 6.845624 7.538632 6.581473 5.268804 6.663306 7.078985 5.242050 4.262736 2.979765 2.981636 4.260911 8.594640 1.098338 7.362473 7.135880 6.680775 6.924617 4.720822 4.766395 1.874348 0.000000 7.252676 8.292800 6.464472 4.446187 5.296099 4.208934 2.794634 2.186170 5.218227 4.883627 6.226799 6.957364 6.567435 1.096788 8.479628 2.539851 3.089917 3.092680 2.534699 4.596360 7.387551 8.957799 9.141469 0.000000 7.253361 8.293243 6.463384 4.444394 5.294913 4.208474 2.793334 2.186202 5.217652 4.883762 6.227177 6.957583 6.567260 1.096791 8.480341 3.086498 2.539305 2.535866 3.092711 4.596633 7.387291 9.141385 8.959490 1.765085 0.000000 7.165228 8.607039 7.579651 5.658890 6.363599 4.737478 3.483168 2.177144 5.987626 5.001909 6.362104 7.354395 7.231549 1.096244 8.533615 3.746295 3.746263 2.501970 2.503006 4.386270 8.174022 9.058298 9.058934 1.766494 1.766480 0.000000 0.8188339 0.4344477 0.2859266 -10.03840 -9.99771 -9.99134 -9.96528 -9.94888 -9.93414 -9.93189 -9.90303 -9.89912 -9.88287 -1.16347 -1.07146 -0.99094 -0.98492 -0.82769 -0.75515 -0.74267 -0.70388 -0.67527 -0.64946 -0.59810 -0.58637 -0.56590 -0.53438 -0.49720 -0.49668 -0.49369 -0.49037 -0.47035 -0.44078 -0.43176 -0.42210 -0.42167 -0.41098 -0.38723 -0.38580 -0.35261 -0.35137 -0.34891 -0.34383 -0.33868 -0.31429 -0.30145 -0.29987 -0.28789 -0.26427 -0.25107 -0.24580 -0.22783 -0.20646 -0.11196 -0.05202 -0.03403 0.01354 0.03704 0.06233 0.07534 0.08409 0.08783 0.09795 0.10527 0.11318 0.14391 0.14626 0.15601 0.16669 0.16785 0.17204 0.17848 0.18194 0.18660 0.20382 0.21019 0.21578 0.21848 0.22774 0.23345 0.24359 0.25402 0.26260 0.26627 0.27681 0.28109 0.29770 0.29867 0.30959 0.32950 0.33204 0.33955 0.34266 0.35097 0.35330 0.37725 0.38598 0.39114 0.40120 0.41466 0.41630 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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 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 -18.83841 -18.83206 -18.78521 -18.78438 -14.21317 -10.03840 -9.99771 -9.99134 -9.96528 -9.94888 -9.93414 -9.93189 -9.90303 -9.89912 -9.88287 -1.16347 -1.07146 -0.99094 -0.98492 -0.82769 -0.75515 -0.74267 -0.70388 -0.67527 -0.64946 -0.59810 -0.58637 -0.56590 -0.53438 -0.49720 -0.49668 -0.49369 -0.49037 -0.47035 -0.44078 -0.43176 -0.42210 -0.42167 -0.41098 -0.38723 -0.38580 -0.35261 -0.35137 -0.34891 -0.34383 -0.33868 -0.31429 -0.30145 -0.29987 -0.28789 -0.26427 -0.25107 -0.24580 -0.22783 -0.20646 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|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 1.13235 0.85929 0.95207 0.89882 0.96141 1.15292 1.31734 0.14767 0.35441 0.45926 1.13235 0.85929 0.95138 0.90051 1.01806 1.07768 1.33532 0.23123 0.27228 0.46343 1.13258 0.85896 0.97959 0.90604 1.31832 0.97981 1.05843 0.39318 0.20492 0.36210 1.13258 0.85894 0.97924 0.91322 0.94122 1.36690 1.05097 0.17196 0.40623 0.36797 1.15949 0.83053 0.89892 0.56437 0.99270 1.00408 0.98960 0.10634 0.12400 0.29812 1.17439 0.81384 0.75806 0.40339 0.93351 0.90533 0.74650 -0.10197 -0.23636 0.18539 1.17423 0.81414 0.72316 0.64201 0.86743 0.89393 0.92533 0.05647 0.09962 0.24798 1.17426 0.81423 0.72082 0.62161 0.88049 0.87186 0.91701 0.07940 0.12020 0.17303 1.17430 0.81391 0.75383 0.42397 0.85629 0.86310 0.87850 -0.07610 -0.11134 0.23509 1.17424 0.81400 0.74097 0.57647 0.89721 0.95622 0.81278 0.06393 0.19902 0.25187 1.17437 0.81381 0.77698 0.30707 0.88241 0.86096 0.83020 -0.04840 0.04899 0.19918 1.17433 0.81391 0.77105 0.30357 0.77369 0.95154 0.86161 -0.03926 -0.03568 0.20627 1.17427 0.81404 0.74381 0.57861 0.89826 0.96853 0.78801 0.17643 0.16342 0.22358 1.17421 0.81430 0.72397 0.69270 0.86965 0.92527 0.92627 0.13690 0.22373 0.22735 1.17459 0.81394 0.78040 0.61409 0.81951 0.65069 1.03966 0.05160 0.05055 0.22322 0.50100 0.26219 0.50102 0.26217 0.51471 0.28600 0.51470 0.28596 0.51191 0.20261 0.49901 0.19529 0.51542 0.23680 0.51542 0.23680 0.51380 0.26974 0.51380 0.26976 0.51479 0.26315 3.1259 -4.4341 -0.0086 5.4252 -79.4833 -99.0598 -85.8385 4.8815 -0.0015 -0.0237 8.6439 -10.9326 2.2887 4.8815 -0.0015 -0.0237 91.3881 -11.4148 -0.2233 16.2063 -31.1276 -0.2067 7.0634 10.8449 -0.1432 0.0629 -2766.1941 -1722.5618 -109.1091 -158.0536 1.8076 13.6919 -0.8311 1.8700 -0.4793 -816.5680 -488.1326 -278.5762 -0.2409 0.9046 -40.3745 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 0 198.11129999999991 AuxInfo=1/0/N:14,8,7,10,13,15,6,9,11,12,5,3,4,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s5s6;s6;s1s10;s2s11;s9s12;s8;s1s2;s7;s7;s8;s8;s10;s13;s15;s15;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404179 0.000000 6.245536 5.070482 0.000000 6.456150 6.115473 2.272268 0.000000 5.628972 4.959001 1.296443 1.295455 0.000000 3.776552 4.244814 3.704567 2.887719 2.554949 0.000000 5.052227 5.767719 4.380552 2.720749 3.086448 1.527208 0.000000 5.231995 6.518317 5.908902 4.223070 4.619626 2.608131 1.543600 0.000000 4.156966 3.759610 2.382400 2.399746 1.480522 1.435767 2.619030 3.964770 0.000000 2.508715 3.646537 4.821079 4.307486 3.824390 1.427165 2.544586 2.903102 2.439823 0.000000 1.406122 2.323194 4.937379 5.050656 4.240921 2.436344 3.825136 4.295666 2.762822 1.394039 0.000000 2.317125 1.414162 4.064623 4.789017 3.710914 2.846812 4.373679 5.223217 2.397632 2.455760 1.411980 0.000000 3.625116 2.518507 2.679657 3.635798 2.442658 2.522790 3.940256 5.127051 1.428627 2.870487 2.436604 1.385036 0.000000 6.769609 8.024426 6.772860 4.752919 5.486039 3.949416 2.545918 1.543941 5.163904 4.437610 5.831611 6.697013 6.452236 0.000000 1.495299 1.485844 6.337185 7.044679 6.015058 4.700719 6.133751 6.547045 4.646281 3.680162 2.313005 2.310592 3.671649 8.090769 0.000000 5.720759 6.248226 4.251805 2.412500 3.003910 2.156389 1.107243 2.176743 2.892349 3.278154 4.462626 4.854674 4.251426 2.752195 6.722772 0.000000 5.720737 6.248287 4.252020 2.412339 3.004028 2.156387 1.107239 2.176747 2.892429 3.278110 4.462626 4.854735 4.251524 2.752345 6.722788 1.739660 0.000000 4.922838 6.394465 6.315754 4.805124 5.063166 2.875315 2.190558 1.108678 4.250317 2.829891 4.141221 5.185443 5.265140 2.175569 6.283327 3.099459 2.551093 0.000000 4.922561 6.394168 6.315602 4.805284 5.063097 2.875198 2.190586 1.108679 4.250177 2.829688 4.140958 5.185173 5.264919 2.175574 6.283027 2.551253 3.099486 1.780948 0.000000 2.794837 4.478014 5.817223 5.018317 4.735408 2.193303 2.749330 2.480952 3.442483 1.090273 2.156211 3.437048 3.960228 3.997536 4.196798 3.540222 3.540121 2.232796 2.232631 0.000000 4.501317 2.867726 2.283144 3.901157 2.607406 3.496239 4.803505 6.098578 2.185214 3.960549 3.444861 2.184223 1.090610 7.346791 4.248489 4.991866 4.991995 6.275240 6.275019 5.050524 0.000000 2.122998 2.122487 6.951302 7.702293 6.669564 5.377889 6.781850 7.141611 5.328020 4.340190 3.037055 3.038654 4.338492 8.674574 1.102712 7.260533 7.478017 6.968231 6.728363 4.779139 4.843396 0.000000 2.122992 2.122483 6.951307 7.702168 6.669524 5.377869 6.781856 7.141667 5.327987 4.340176 3.037044 3.038643 4.338467 8.674682 1.102712 7.477999 7.260539 6.728713 6.967982 4.779132 4.843374 1.842435 0.000000 7.278384 8.379741 6.717412 4.620488 5.468523 4.250229 2.807461 2.198798 5.327761 4.901025 6.270839 7.027504 6.660954 1.105802 8.543435 2.554908 3.103705 3.103815 2.540820 4.578099 7.487344 9.047409 9.227423 0.000000 7.278577 8.379915 6.717380 4.620121 5.468416 4.250219 2.807321 2.198793 5.327748 4.901115 6.270985 7.027638 6.661022 1.105802 8.543641 3.103259 2.554910 2.540899 3.103818 4.578199 7.487406 9.227513 9.047756 1.784280 0.000000 7.165171 8.670759 7.828935 5.849245 6.535782 4.792283 3.514032 2.199951 6.097306 5.026476 6.397230 7.407300 7.315064 1.104788 8.567726 3.774497 3.774540 2.518424 2.518519 4.376119 8.261836 9.112151 9.112252 1.786809 1.786809 0.000000 0.7716658 0.4284115 0.2774215 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5757 LenP2D= 19473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.77D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.909118102209 -742.040579278952 -0.131461176743 -742.242017891921 -0.201438612969 -742.254122025019 -0.012104133098 -742.257997620838 -0.003875595819 -742.266327156246 -0.008329535407 -742.267548164143 -0.001221007897 -742.267621952385 -0.000073788242 -742.267628775802 -0.000006823418 -742.267605143081 0.000023632721 -742.267605077947 0.000000065133 -742.267605319576 -0.000000241629 -742.267605296624 0.000000022953 -742.267605386726 -0.000000090102 -742.267605388810 -0.000000002084 -742.267605388897 -0.000000000088 -742.267605388943 -0.000000000046 -742.267605388970 -0.000000000027 -742.267605389 18 7.398508172895e+02 -3.713933152361e+03 1.242487115944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22981374e+00 -1.74450503e+00 -3.39997102e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006859436 -0.017371445 -0.000031961 0.008215930 0.011247833 0.000003630 0.037441581 0.091409133 0.000056487 -0.094604242 -0.017527515 0.000080190 0.047045082 -0.053726078 -0.000100229 -0.003405792 -0.000706600 -0.000000131 -0.019707133 -0.001907436 0.000046206 0.006001465 -0.001651003 -0.000027224 0.018837586 -0.000395688 -0.000027384 -0.009175806 -0.002378754 0.000013125 0.002971476 0.023966603 0.000024137 -0.007309292 -0.020500426 -0.000014256 -0.008061624 0.013851569 0.000023951 -0.003316240 -0.003594086 0.000001567 0.007108589 -0.002883870 -0.000012602 0.002419253 -0.004590585 -0.005613803 0.002406007 -0.004580695 0.005590470 -0.000134785 -0.000484253 -0.000319792 -0.000130345 -0.000483926 0.000317504 -0.000814794 -0.000420514 0.000004747 -0.001707645 -0.003077955 -0.000003376 0.006873063 -0.002071038 -0.001465577 0.006876081 -0.002074854 0.001444197 -0.001612736 0.002955704 0.005160753 -0.001630406 0.002970583 -0.005147763 -0.001444707 -0.005974707 -0.000002865 0.094604242 0.018705893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.285968503912 -742.286055277274 -0.000086773362 -742.286029537453 0.000025739821 -742.286056508299 -0.000026970846 -742.286060640986 -0.000004132686 -742.286079300295 -0.000018659310 -742.286078927293 0.000000373003 -742.286079463859 -0.000000536566 -742.286079417455 0.000000046404 -742.286079546873 -0.000000129417 -742.286079561201 -0.000000014328 -742.286079561302 -0.000000000101 -742.286079561360 -0.000000000058 -742.286079561347 0.000000000013 -742.286079561 14 7.389573752761e+02 -3.682168594387e+03 1.227241960182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 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 -18.841018 -18.834628 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0.467961 0.487889 0.492899 0.494538 0.518155 0.565064 0.580449 0.585416 0.594288 0.599488 0.638759 0.660606 0.681637 0.686689 0.719266 0.729892 0.736544 0.749231 0.769255 0.793399 0.797783 0.815680 0.845645 0.875090 0.902491 0.921654 0.942886 0.955792 0.958678 0.965568 1.016019 1.043888 1.050048 1.055961 1.078433 1.096808 1.100927 1.115650 1.144315 1.155942 1.181030 1.235922 1.295805 1.310923 1.366848 1.394913 1.457083 1.583525 1.727090 1.738993 1.804145 22.259249 22.432922 22.506705 22.542367 22.559468 22.637336 22.651823 22.681880 22.688980 22.758194 31.352307 41.464517 41.504503 41.519832 41.577395 29.116136 29.116203 29.116569 29.116801 22.047153 15.959526 15.952973 15.953233 15.954938 15.956134 15.953209 15.953188 15.956531 15.958116 15.957269 2.485654 2.310663 2.816958 2.813016 1.600301 1.818137 1.604526 1.549687 1.900764 1.658753 1.900400 1.498682 2.034384 1.355124 2.193418 1.698319 1.199122 1.701029 1.645501 2.112791 2.034119 0.902965 1.410017 1.717586 1.545436 1.130775 1.295842 1.066174 2.108682 2.020281 2.207975 1.367209 1.289348 1.220843 1.333876 2.400663 2.365823 1.516163 2.593061 1.986642 2.486839 1.602833 2.005539 2.206865 2.474639 2.442135 1.777400 1.955783 2.035037 1.387390 1.552747 1.183208 1.672131 1.106861 1.326003 2.206683 1.662578 1.669326 1.649196 0.826885 1.485579 2.189361 3.051667 1.196322 1.465766 1.293161 1.537882 1.644357 1.903659 1.765446 1.249668 1.949349 1.218558 1.322682 1.332223 1.605956 1.516256 2.151106 1.254189 1.829895 1.313148 2.149195 1.967453 2.196939 2.285535 2.557147 1.519402 2.567561 1.463563 1.970014 2.320183 2.393455 1.546087 2.417056 1.581139 2.392534 2.751671 1.942466 2.518241 3.208108 2.711618 1.991523 2.225366 2.676141 2.071341 2.304429 2.457084 2.622773 2.336405 2.278158 2.711589 2.523851 2.800714 2.435077 3.103480 2.588164 2.789831 2.775560 2.939007 2.771400 2.969912 2.953033 2.864420 2.486223 2.567727 2.788651 2.794170 2.609629 2.997195 2.699814 2.620834 3.126222 2.913953 2.665210 2.786049 3.551453 3.306995 2.989382 4.860262 5.360852 5.419718 5.395358 57.407295 57.392519 57.412120 57.402818 57.412677 57.403648 57.384301 57.401255 57.387631 57.383748 80.066723 105.850881 105.844440 105.838807 105.837278 7.389573752761D+02 PT1300.800S 2017-12-16T15:53:50.000+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 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.235533 -0.241528 -0.193911 -0.189211 0.031854 0.417941 -0.444285 -0.372890 0.188448 -0.486705 0.154450 0.218976 -0.528959 -0.714359 -0.218259 0.236813 0.236815 0.199298 0.199344 0.285477 0.305700 0.247776 0.247780 0.216461 0.216447 0.222060 0.00000 -10.04079 -10.00210 -9.99652 -9.97800 -9.95828 -9.94112 -9.93804 -9.90946 -9.90460 -9.88928 -1.09909 -1.05657 -0.97352 -0.94191 -0.82612 -0.75190 -0.74212 -0.70288 -0.67204 -0.64748 -0.60479 -0.58747 -0.56284 -0.53603 -0.49529 -0.49030 -0.48550 -0.47166 -0.46130 -0.44057 -0.42850 -0.42286 -0.42178 -0.40894 -0.38892 -0.38446 -0.35414 -0.35292 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22.68898 22.75819 31.35231 41.46452 41.50450 41.51983 41.57740 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 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 -18.84102 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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 H 1S 2S 17 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|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 1.13242 0.85923 0.95580 0.91057 0.94733 1.13864 1.31718 0.16223 0.36089 0.46596 1.13241 0.85924 0.95476 0.91059 1.00671 1.06480 1.33423 0.24196 0.28189 0.46958 1.13275 0.85884 0.98941 0.93005 1.29640 0.94027 1.05304 0.40865 0.22849 0.38044 1.13275 0.85884 0.98898 0.93505 0.88367 1.36255 1.04557 0.18794 0.43187 0.38327 1.15967 0.83047 0.89278 0.65587 0.96291 0.97675 0.96611 0.10121 0.12173 0.31691 1.17444 0.81387 0.75699 0.43623 0.92410 0.89230 0.74084 -0.09708 -0.23312 0.18779 1.17425 0.81416 0.72523 0.63901 0.85525 0.88850 0.93492 0.06774 0.10324 0.23864 1.17428 0.81424 0.72094 0.62679 0.87638 0.86448 0.91824 0.08650 0.11459 0.17476 1.17435 0.81393 0.75495 0.44045 0.85794 0.84599 0.87003 -0.09953 -0.12749 0.23434 1.17427 0.81400 0.74210 0.58933 0.88938 0.95637 0.80404 0.05900 0.19652 0.25623 1.17440 0.81382 0.77531 0.32572 0.87753 0.85336 0.82724 -0.03638 0.03863 0.20136 1.17435 0.81392 0.76966 0.32272 0.76588 0.95196 0.85696 -0.03500 -0.05437 0.20743 1.17429 0.81404 0.74600 0.58316 0.89180 0.96979 0.78270 0.16985 0.16315 0.22317 1.17425 0.81432 0.72262 0.70286 0.86169 0.91985 0.92146 0.13743 0.22210 0.22529 1.17463 0.81397 0.77915 0.62407 0.81277 0.64362 1.03331 0.05567 0.05057 0.21478 0.50539 0.25395 0.50539 0.25392 0.51438 0.28412 0.51438 0.28412 0.51163 0.20474 0.49975 0.18996 0.51333 0.23913 0.51333 0.23913 0.51028 0.27585 0.51028 0.27585 0.51111 0.26880 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 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.250254 -0.256170 -0.218330 -0.210477 0.015585 0.403641 -0.440942 -0.371183 0.235037 -0.481238 0.149006 0.226491 -0.517940 -0.701866 -0.202542 0.240661 0.240692 0.201500 0.201499 0.283627 0.310297 0.247537 0.247537 0.213871 0.213871 0.220089 0.00000 1.24794440e+00 -1.94391076e+00 -3.49813546e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1720 -4.9409 -0.0089 5.8715 -78.7016 -100.4956 -86.3424 5.6436 -0.0044 -0.0256 9.8116 -11.9824 2.1708 5.6436 -0.0044 -0.0256 94.5267 -24.4603 -0.2375 18.2130 -38.3935 -0.2199 6.5245 8.3907 -0.1560 0.0794 -2775.7823 -1837.4467 -109.6445 -169.9391 1.7876 22.3853 -0.9135 1.9166 -0.4901 -837.4233 -497.3508 -294.3913 -0.2022 0.8982 -40.2662 0 -742.2860796 3.749E-9 1.332E-4 7.2946868,-8.9086474,1.6139606,4.1958559,-0.0032847,-0.0190316 C01 [X(C10H11N1O4)] 1.2479444 -1.9439108 -0.0034981 @ -0.000164916 0.000056519 0.000000748 -0.000119381 0.000104214 0.000000601 0.000186543 -0.000081681 0.000005857 0.000198562 -0.000240502 0.000005645 -0.000182102 0.000105119 -0.000016877 0.000133805 -0.000124570 0.000000850 0.000113303 0.000015821 0.000000359 -0.000205399 -0.000048917 -0.000001266 -0.000515970 0.000420193 0.000007607 -0.000059968 -0.000022799 0.000000193 0.000155042 -0.000378880 -0.000001247 0.000236814 0.000401736 -0.000000497 0.000229965 -0.000279782 -0.000000466 0.000191593 0.000041007 -0.000000092 -0.000118122 -0.000044523 0.000000032 -0.000017245 0.000036078 -0.000026745 -0.000018734 0.000035194 0.000026687 0.000012836 -0.000027073 -0.000040390 0.000012745 -0.000026185 0.000039953 -0.000017078 0.000004596 -0.000000189 0.000003847 0.000035355 -0.000000273 0.000016980 0.000012529 -0.000040893 0.000016909 0.000012520 0.000040355 -0.000047221 0.000028610 0.000073295 -0.000047634 0.000028812 -0.000073250 0.000004826 -0.000063391 0.000000002 198.11129999999991 AuxInfo=1/0/N:14,8,7,10,13,15,6,9,11,12,5,3,4,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s5s6;s6;s1s10;s2s11;s9s12;s8;s1s2;s7;s7;s8;s8;s10;s13;s15;s15;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000236071 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:14,8,7,10,13,15,6,9,11,12,5,3,4,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s5s6;s6;s1s10;s2s11;s9s12;s8;s1s2;s7;s7;s8;s8;s10;s13;s15;s15;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-817.inp" -scrdir="/scratch/" chk=000236071-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 000236071 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 16 16 16 16 14 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 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 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 (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| 0.000446 0.000129 0.003909 0.001194 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.394337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.6831977775 172 404 172 55 55 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 26 26 26 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 0 198.11129999999991 AuxInfo=1/0/N:14,8,7,10,13,15,6,9,11,12,5,3,4,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s5s6;s6;s1s10;s2s11;s9s12;s8;s1s2;s7;s7;s8;s8;s10;s13;s15;s15;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404179 0.000000 6.245535 5.070481 0.000000 6.456149 6.115472 2.272267 0.000000 5.628971 4.959001 1.296442 1.295456 0.000000 3.776551 4.244814 3.704567 2.887720 2.554950 0.000000 5.052226 5.767719 4.380552 2.720750 3.086448 1.527207 0.000000 5.231994 6.518316 5.908902 4.223071 4.619626 2.608130 1.543600 0.000000 4.156965 3.759610 2.382400 2.399747 1.480522 1.435768 2.619030 3.964769 0.000000 2.508715 3.646537 4.821079 4.307486 3.824390 1.427165 2.544586 2.903102 2.439823 0.000000 1.406122 2.323194 4.937379 5.050656 4.240921 2.436344 3.825136 4.295665 2.762821 1.394039 0.000000 2.317125 1.414162 4.064624 4.789017 3.710914 2.846813 4.373679 5.223216 2.397632 2.455761 1.411980 0.000000 3.625115 2.518507 2.679657 3.635798 2.442658 2.522791 3.940255 5.127051 1.428627 2.870486 2.436603 1.385036 0.000000 6.769608 8.024426 6.772860 4.752920 5.486039 3.949415 2.545918 1.543941 5.163903 4.437610 5.831611 6.697013 6.452235 0.000000 1.495299 1.485845 6.337186 7.044679 6.015058 4.700720 6.133751 6.547045 4.646281 3.680163 2.313006 2.310592 3.671649 8.090769 0.000000 5.720759 6.248226 4.251806 2.412500 3.003911 2.156389 1.107244 2.176743 2.892350 3.278155 4.462627 4.854675 4.251426 2.752194 6.722773 0.000000 5.720737 6.248287 4.252020 2.412340 3.004029 2.156387 1.107240 2.176747 2.892429 3.278110 4.462626 4.854736 4.251524 2.752344 6.722789 1.739660 0.000000 4.922838 6.394465 6.315754 4.805124 5.063166 2.875314 2.190558 1.108678 4.250317 2.829892 4.141221 5.185444 5.265139 2.175569 6.283328 3.099459 2.551093 0.000000 4.922561 6.394168 6.315601 4.805284 5.063097 2.875197 2.190586 1.108678 4.250176 2.829688 4.140958 5.185173 5.264918 2.175574 6.283028 2.551252 3.099485 1.780948 0.000000 2.794837 4.478014 5.817223 5.018318 4.735408 2.193303 2.749330 2.480952 3.442483 1.090273 2.156211 3.437049 3.960228 3.997535 4.196799 3.540222 3.540122 2.232796 2.232631 0.000000 4.501317 2.867726 2.283144 3.901156 2.607405 3.496240 4.803505 6.098577 2.185214 3.960550 3.444861 2.184223 1.090610 7.346790 4.248490 4.991866 4.991995 6.275240 6.275019 5.050524 0.000000 2.122998 2.122488 6.951302 7.702293 6.669564 5.377889 6.781850 7.141610 5.328020 4.340189 3.037055 3.038654 4.338491 8.674573 1.102712 7.260534 7.478017 6.968231 6.728363 4.779139 4.843396 0.000000 2.122992 2.122483 6.951308 7.702168 6.669524 5.377869 6.781855 7.141666 5.327987 4.340176 3.037043 3.038643 4.338467 8.674681 1.102711 7.477999 7.260540 6.728713 6.967982 4.779131 4.843374 1.842435 0.000000 7.278384 8.379740 6.717412 4.620488 5.468523 4.250228 2.807460 2.198798 5.327760 4.901024 6.270839 7.027504 6.660953 1.105802 8.543435 2.554907 3.103705 3.103814 2.540819 4.578099 7.487344 9.047408 9.227423 0.000000 7.278577 8.379915 6.717380 4.620122 5.468416 4.250218 2.807321 2.198793 5.327748 4.901115 6.270984 7.027638 6.661022 1.105803 8.543641 3.103259 2.554910 2.540898 3.103817 4.578199 7.487406 9.227513 9.047756 1.784280 0.000000 7.165171 8.670759 7.828935 5.849246 6.535783 4.792282 3.514033 2.199952 6.097307 5.026476 6.397231 7.407301 7.315064 1.104789 8.567727 3.774497 3.774540 2.518424 2.518519 4.376119 8.261836 9.112151 9.112252 1.786809 1.786810 0.000000 C10H11NO4 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 0 198.11129999999991 AuxInfo=1/0/N:14,8,7,10,13,15,6,9,11,12,5,3,4,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s5s6;s6;s1s10;s2s11;s9s12;s8;s1s2;s7;s7;s8;s8;s10;s13;s15;s15;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7716658 0.4284115 0.2774215 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= 6328 NPrTT= 32733 LenC2= 5757 LenP2D= 19473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.77D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.916904111184 -742.046890148355 -0.129986037171 -742.243923153220 -0.197033004865 -742.267081721222 -0.023158568002 -742.273841781040 -0.006760059818 -742.282558763505 -0.008716982465 -742.285906777674 -0.003348014170 -742.286057727308 -0.000150949633 -742.286070729296 -0.000013001988 -742.286072779881 -0.000002050585 -742.286068512579 0.000004267302 -742.286068501236 0.000000011343 -742.286068633947 -0.000000132710 -742.286068702189 -0.000000068243 -742.286068714332 -0.000000012143 -742.286068719941 -0.000000005608 -742.286068720229 -0.000000000288 -742.286068720231 -0.000000000002 -742.286068720233 -0.000000000003 -742.286068720 19 7.389575115077e+02 -3.682169099116e+03 1.227242321111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.94D-15 1.23D-09 XBig12= 5.64D+02 1.62D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 5.95D+02 7.92D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 2.02D+00 2.06D-01. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 1.31D-03 3.78D-03. 58 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 3.43D-07 7.09D-05. 14 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 4.16D-11 1.30D-06. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 7.26D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 386 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.849 -16.308 157.487 0.005 0.004 67.824 401.937 -50.543 381.771 0.029 0.021 108.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1129.200S 2017-12-16T15:58:44.000+01:00 -18.84101 -18.83462 -18.79037 -18.78880 -14.20339 -10.04078 -10.00210 -9.99651 -9.97800 -9.95827 -9.94111 -9.93803 -9.90945 -9.90461 -9.88928 -1.09909 -1.05656 -0.97352 -0.94190 -0.82611 -0.75190 -0.74212 -0.70288 -0.67203 -0.64748 -0.60479 -0.58747 -0.56283 -0.53603 -0.49529 -0.49029 -0.48550 -0.47165 -0.46130 -0.44057 -0.42850 -0.42286 -0.42178 -0.40893 -0.38892 -0.38445 -0.35415 -0.35292 -0.34355 -0.34285 -0.34113 -0.31509 -0.30359 -0.30344 -0.29044 -0.25855 -0.24852 -0.24781 -0.22650 -0.21200 -0.12945 -0.05933 -0.04226 0.00103 0.02707 0.04585 0.07201 0.07825 0.07907 0.08807 0.09732 0.10487 0.13066 0.14089 0.15374 0.15771 0.15904 0.15963 0.17016 0.17307 0.18035 0.18540 0.20298 0.20989 0.21017 0.21309 0.21829 0.22679 0.23825 0.25721 0.26332 0.26646 0.27399 0.29375 0.29459 0.29738 0.31488 0.32418 0.32963 0.33398 0.33984 0.34791 0.37185 0.37543 0.38214 0.39826 0.40012 0.41258 0.41343 0.45005 0.45468 0.46795 0.48791 0.49290 0.49451 0.51815 0.56506 0.58043 0.58540 0.59428 0.59947 0.63876 0.66061 0.68165 0.68668 0.71926 0.72989 0.73655 0.74923 0.76926 0.79340 0.79779 0.81569 0.84565 0.87510 0.90248 0.92164 0.94287 0.95579 0.95867 0.96558 1.01604 1.04389 1.05005 1.05596 1.07843 1.09681 1.10093 1.11565 1.14434 1.15594 1.18105 1.23593 1.29581 1.31095 1.36685 1.39493 1.45708 1.58353 1.72708 1.73901 1.80415 22.25926 22.43292 22.50671 22.54238 22.55947 22.63734 22.65182 22.68189 22.68899 22.75820 31.35231 41.46452 41.50451 41.51984 41.57740 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 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.250264 -0.256166 -0.218315 -0.210448 0.015520 0.403422 -0.440639 -0.371357 0.235029 -0.481131 0.149137 0.226386 -0.517869 -0.701897 -0.202522 0.240630 0.240661 0.201518 0.201516 0.283625 0.310265 0.247530 0.247531 0.213867 0.213867 0.220104 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 O O O O N C C C C C C C C C C -0.250264 -0.256166 -0.218315 -0.210448 0.015520 0.403422 0.040652 0.031677 0.235029 -0.197506 0.149137 0.226386 -0.207604 -0.054060 0.292539 0.00000 1.10004166e+00 -2.03122896e+00 3.66867188e-05 1.91849038e+02 -1.63082010e+01 1.57487217e+02 4.54957907e-03 3.77765710e-03 6.78240299e+01 -8.3281 -6.9009 -0.0006 0.0002 0.0007 4.3434 13.9862 20.2954 69.0277 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4314 18.9173 69.0106 112.0715 119.9802 122.3696 171.0191 208.6945 229.1779 260.5636 301.4079 325.5108 342.4886 345.8352 395.0748 424.3764 522.8094 575.5525 582.0485 665.5249 684.3157 696.2903 704.2433 741.6493 752.0203 762.0434 823.8905 836.5464 847.8684 899.5507 912.2742 912.3543 973.2850 983.6780 1054.8680 1062.0170 1091.9119 1095.1679 1097.4741 1120.0460 1148.8683 1195.6181 1237.4959 1240.9821 1255.2720 1279.4276 1291.4840 1332.0706 1348.7008 1365.5038 1386.2406 1395.9107 1424.4116 1435.6222 1470.1360 1476.2863 1477.1860 1484.1531 1490.3183 1612.8717 1624.1984 2967.4577 2979.0636 2990.1593 3011.3301 3025.2500 3038.2384 3075.4527 3080.4086 3107.8694 3202.4711 3206.8112 5.1402 2.7294 4.7738 3.5473 1.8709 3.7837 3.6898 7.9716 1.1891 5.5086 4.5788 3.9949 9.5925 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