Gaussian 09 GINC-KIMIK2032 CBGUSER 000216912 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.22759999999988 0 1 AuxInfo=1/0/N:18,16,17,14,12,13,10,15,7,11,9,5,6,8,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28SON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s3;s1s5;s5;s2s4s7;;s6;s4s9;s9;s9;s10;s1s14;s12;s13;s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23214.inp" -scrdir="/scratch/" chk=000216912.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 000216912 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 32 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 31.9720718 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 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 (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 1 1 2 2 3 4 4 5 5 6 7 7 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 6 15 3 8 5 8 11 6 7 10 8 19 11 12 13 14 20 21 16 22 17 23 15 24 25 18 26 18 27 28 1.7437 1.7323 1.3758 1.429 1.3496 1.3913 1.3037 1.4377 1.4532 1.37 1.3738 1.0727 1.4758 1.4081 1.4051 1.4402 1.0814 1.1061 1.3951 1.0898 1.3976 1.0936 1.3644 1.0819 1.077 1.4004 1.0893 1.3976 1.0895 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 2 8 3 3 6 1 1 5 5 5 8 2 2 4 11 11 12 6 6 14 4 4 9 9 9 16 9 9 17 10 10 15 1 1 14 12 12 18 13 13 18 16 16 17 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 8 5 11 6 7 7 5 10 10 8 19 19 4 7 7 12 13 13 14 20 20 9 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 92.7762 107.9541 108.5649 122.6687 123.5827 109.6113 126.806 119.9402 110.2881 129.7717 105.2736 126.3832 128.3432 119.5026 108.596 131.9014 118.4654 121.9041 119.6305 112.9095 124.9604 122.13 119.729 124.9781 115.2928 120.018 120.2807 119.7013 120.0151 119.7081 120.2768 113.4609 121.6339 124.9053 110.5654 121.3618 128.0728 120.1395 119.931 119.9295 120.1607 119.777 120.0623 120.0361 119.9144 120.0495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 8 3 3 2 2 11 11 8 8 3 3 7 7 3 3 6 6 1 1 5 5 5 5 19 19 12 12 13 13 11 11 13 13 11 11 12 12 6 6 20 20 9 9 22 22 9 9 23 23 10 10 24 24 12 12 26 26 13 13 27 27 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 15 15 3 8 8 5 5 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 5 10 14 25 5 4 7 6 7 2 7 9 21 1 10 1 10 8 19 8 19 14 20 14 20 2 4 2 4 4 21 4 21 16 22 16 22 17 23 17 23 15 24 15 24 18 26 18 26 18 27 18 27 1 25 1 25 17 28 17 28 16 28 16 28 -179.9962 0.0068 -0.0073 179.9994 0.0004 179.9929 0.0001 179.9953 -0.0007 0.0546 -179.9546 -179.9979 0.0034 -0.0331 179.9632 179.9622 -0.0415 0.0007 -179.9919 -179.9951 0.0123 -0.0046 179.9964 179.9988 -0.0003 -0.0005 -179.992 179.9919 0.0004 -179.9994 -0.0006 0.0007 179.9995 -180.0 -0.0003 -0.0001 179.9996 -179.9999 0.0002 0.0002 -179.9996 -0.0009 -179.9996 179.9982 -0.0005 0.0 179.9999 -179.9997 0.0002 -0.0002 -180.0 179.9996 -0.0002 0.006 179.9987 -179.9954 -0.0027 0.0 180.0 -179.9999 0.0001 0.0001 -179.9999 179.9999 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7062 LenP2D= 22869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.46D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01086 0.01590 0.01590 0.01650 0.01659 0.01724 0.01753 0.01763 0.01807 0.01830 0.01959 0.02015 0.02015 0.02063 0.02070 0.02075 0.02099 0.02102 0.02112 0.02113 0.02120 0.02126 0.02173 0.02275 0.02966 0.12882 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16015 0.16124 0.20775 0.22001 0.22002 0.22036 0.22354 0.23492 0.24045 0.24542 0.25000 0.25000 0.25030 0.25173 0.27098 0.30856 0.32260 0.33021 0.34401 0.34840 0.34861 0.34882 0.34911 0.35292 0.35784 0.35830 0.36346 0.36666 0.36932 0.38632 0.39404 0.40548 0.41334 0.41656 0.42488 0.44947 0.45527 0.45908 0.46727 0.47791 0.48054 0.50004 0.53105 0.55061 0.66510 RFO step: Lambda=-3.27946018D-05. 1 2 3 0.00204198 0.00000430 0.00000000 0.00000204 0.00000065 0.00000065 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.42885 3.38891 2.74089 2.72030 2.59002 2.59221 2.49761 2.74498 2.72009 2.63464 2.62333 2.05255 2.76437 2.69096 2.69453 2.71822 2.06614 2.09064 2.66470 2.07396 2.65846 2.06861 2.62226 2.06464 2.05844 2.67477 2.06991 2.68189 2.07054 2.07102 1.56991 1.89678 1.83196 2.14109 2.09920 1.95511 2.22887 2.11265 1.93388 2.23665 1.85854 2.23004 2.19461 2.12177 1.88238 2.27904 2.08024 2.12056 2.08238 1.98802 2.14267 2.15250 2.12220 2.12278 2.03820 2.10169 2.08419 2.09731 2.09631 2.06309 2.12378 1.97570 2.15906 2.14842 1.95726 2.07629 2.24963 2.09244 2.09515 2.09559 2.09821 2.09412 2.09086 2.09534 2.09375 2.09409 3.14115 -0.00017 0.00014 -3.14157 -0.00001 3.14059 -0.00028 -3.14086 0.00030 -0.00087 3.13982 -3.13952 0.00005 0.00143 -3.14049 -3.13965 0.00161 -0.00048 -3.14122 3.14064 -0.00010 0.00016 -3.14124 -3.14113 0.00065 0.00045 -3.14033 3.14121 0.00043 3.14003 0.00036 0.00041 -3.13925 -3.13899 0.00169 0.00067 3.14134 3.13889 -0.00213 -0.00072 3.14145 -0.00006 -3.14150 3.14134 -0.00010 -0.00010 3.14114 -3.14077 0.00048 0.00021 -3.14155 3.14120 -0.00056 -0.00008 -3.14154 3.14137 -0.00009 -0.00042 3.14136 3.14152 0.00012 0.00037 -3.14141 -3.14106 0.00035 -0.00121 -0.00080 0.00182 -0.00219 -0.00037 0.00075 -0.00064 0.00014 -0.00027 -0.00053 0.00053 -0.00027 0.00075 -0.00017 -0.00030 -0.00007 -0.00026 -0.00005 -0.00018 -0.00019 -0.00012 -0.00006 -0.00070 -0.00017 -0.00042 -0.00038 -0.00011 -0.00033 -0.00014 -0.00013 0.00009 -0.00127 0.00090 -0.00035 0.00053 -0.00073 0.00020 -0.00055 0.00012 0.00044 -0.00013 0.00011 0.00002 -0.00069 0.00123 -0.00053 -0.00008 0.00017 -0.00009 -0.00014 0.00024 -0.00010 -0.00011 0.00021 -0.00011 0.00004 0.00006 -0.00010 0.00001 0.00007 -0.00008 -0.00013 -0.00015 0.00027 0.00006 -0.00017 0.00012 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00031 0.00005 -0.00003 0.00002 -0.00005 0.00005 0.00007 0.00007 0.00001 0.00002 0.00008 0.00003 -0.00001 0.00007 0.00001 0.00000 0.00004 0.00001 0.00006 0.00000 0.00007 0.00001 0.00002 0.00005 0.00001 0.00003 0.00001 0.00001 0.00004 -0.00008 0.00021 -0.00006 0.00017 -0.00014 -0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00010 0.00013 -0.00010 0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00009 -0.00006 0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00003 -0.00005 0.00009 0.00001 0.00009 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -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 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00261 -0.00130 0.00646 -0.00562 -0.00033 0.00142 -0.00039 -0.00001 -0.00106 -0.00130 0.00078 -0.00078 0.00158 -0.00039 -0.00042 -0.00086 -0.00067 -0.00018 -0.00051 -0.00059 -0.00056 -0.00017 -0.00161 -0.00047 -0.00122 -0.00103 -0.00035 -0.00071 -0.00042 -0.00039 -0.00049 -0.00355 0.00145 -0.00082 0.00023 -0.00119 0.00096 -0.00233 0.00074 0.00159 -0.00045 0.00164 -0.00119 -0.00133 0.00374 -0.00241 -0.00011 0.00058 -0.00047 -0.00036 0.00063 -0.00027 -0.00031 0.00054 -0.00023 0.00027 0.00020 -0.00047 0.00009 0.00000 -0.00009 -0.00044 -0.00047 0.00091 0.00054 -0.00199 0.00145 0.00004 0.00010 -0.00014 0.00018 0.00022 -0.00040 -0.00010 0.00015 -0.00005 -0.00014 -0.00031 0.00033 0.00018 -0.00023 0.00019 0.00037 0.00014 0.00001 -0.00033 -0.00056 -0.00102 0.00038 -0.00011 0.00008 0.00004 0.00024 0.00022 0.00005 0.00007 -0.00010 0.00023 0.00004 0.00005 -0.00014 -0.00035 -0.00015 -0.00018 0.00002 0.00073 -0.00060 0.00054 -0.00080 -0.00014 -0.00012 0.00005 0.00007 0.00014 0.00014 -0.00006 -0.00006 0.00002 -0.00013 0.00021 0.00006 -0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00003 0.00003 0.00004 -0.00027 -0.00010 -0.00012 0.00005 -0.00001 -0.00004 -0.00003 -0.00006 0.00001 0.00003 0.00000 0.00003 -0.00270 -0.00139 0.00616 -0.00556 -0.00036 0.00144 -0.00044 0.00004 -0.00099 -0.00123 0.00080 -0.00076 0.00165 -0.00036 -0.00043 -0.00079 -0.00066 -0.00018 -0.00048 -0.00057 -0.00050 -0.00017 -0.00154 -0.00046 -0.00120 -0.00099 -0.00033 -0.00068 -0.00041 -0.00038 -0.00044 -0.00363 0.00166 -0.00087 0.00041 -0.00133 0.00092 -0.00232 0.00075 0.00157 -0.00048 0.00153 -0.00106 -0.00143 0.00378 -0.00235 -0.00013 0.00059 -0.00046 -0.00039 0.00072 -0.00033 -0.00030 0.00058 -0.00029 0.00027 0.00022 -0.00048 0.00009 0.00004 -0.00013 -0.00047 -0.00053 0.00100 0.00055 -0.00190 0.00135 0.00004 0.00010 -0.00014 0.00018 0.00020 -0.00038 -0.00011 0.00014 -0.00004 -0.00015 -0.00031 0.00033 0.00018 -0.00023 0.00018 0.00037 0.00014 0.00001 -0.00032 -0.00055 -0.00103 0.00039 -0.00012 0.00007 0.00004 0.00023 0.00022 0.00005 0.00007 -0.00010 0.00023 0.00004 0.00005 -0.00014 -0.00035 -0.00014 -0.00019 0.00002 0.00074 -0.00061 0.00055 -0.00080 -0.00014 -0.00012 0.00005 0.00007 0.00014 0.00014 -0.00006 -0.00006 0.00002 -0.00013 0.00022 0.00006 -0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00004 0.00003 0.00003 -0.00027 -0.00010 -0.00012 0.00005 -0.00001 -0.00003 -0.00003 -0.00006 0.00000 0.00003 0.00000 0.00002 3.42615 3.38752 2.74705 2.71474 2.58967 2.59364 2.49717 2.74502 2.71911 2.63341 2.62413 2.05179 2.76602 2.69060 2.69410 2.71743 2.06548 2.09046 2.66422 2.07339 2.65796 2.06843 2.62072 2.06418 2.05725 2.67378 2.06958 2.68120 2.07013 2.07064 1.56946 1.89315 1.83362 2.14022 2.09961 1.95378 2.22980 2.11033 1.93464 2.23822 1.85807 2.23157 2.19355 2.12034 1.88616 2.27669 2.08011 2.12115 2.08192 1.98763 2.14339 2.15217 2.12191 2.12336 2.03791 2.10195 2.08441 2.09683 2.09640 2.06313 2.12365 1.97523 2.15853 2.14942 1.95782 2.07439 2.25098 2.09248 2.09525 2.09545 2.09838 2.09433 2.09048 2.09523 2.09390 2.09405 3.14100 -0.00048 0.00047 -3.14139 -0.00024 3.14077 0.00008 -3.14072 0.00030 -0.00119 3.13927 -3.14055 0.00044 0.00131 -3.14042 -3.13962 0.00185 -0.00026 -3.14117 3.14071 -0.00020 0.00039 -3.14120 -3.14108 0.00051 0.00010 -3.14048 3.14102 0.00045 3.14077 -0.00025 0.00096 -3.14005 -3.13912 0.00157 0.00072 3.14141 3.13902 -0.00199 -0.00078 3.14139 -0.00004 3.14155 3.14156 -0.00004 -0.00012 3.14115 -3.14081 0.00046 0.00024 -3.14152 3.14123 -0.00053 -0.00035 3.14155 3.14125 -0.00004 -0.00043 3.14132 3.14149 0.00006 0.00037 -3.14138 -3.14106 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002191 0.000381 0.009184 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.688020e-05 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 1 1 2 2 3 4 4 5 5 6 7 7 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 6 15 3 8 5 8 11 6 7 10 8 19 11 12 13 14 20 21 16 22 17 23 15 24 25 18 26 18 27 28 1.8145 1.7933 1.4504 1.4395 1.3706 1.3717 1.3217 1.4526 1.4394 1.3942 1.3882 1.0862 1.4628 1.424 1.4259 1.4384 1.0934 1.1063 1.4101 1.0975 1.4068 1.0947 1.3876 1.0926 1.0893 1.4154 1.0954 1.4192 1.0957 1.0959 -DE/DX = -0.0012|-DE/DX = -0.0008|-DE/DX = 0.0018|-DE/DX = -0.0022|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 3 2 8 3 3 6 1 1 5 5 5 8 2 2 4 11 11 12 6 6 14 4 4 9 9 9 16 9 9 17 10 10 15 1 1 14 12 12 18 13 13 18 16 16 17 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 8 5 11 6 7 7 5 10 10 8 19 19 4 7 7 12 13 13 14 20 20 9 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 89.9492 108.6775 104.9637 122.6754 120.2753 112.0197 127.705 121.0459 110.8034 128.1508 106.4868 127.7716 125.7416 121.5686 107.8523 130.5791 119.1889 121.4994 119.3117 113.9051 122.7658 123.3291 121.5934 121.6261 116.7804 120.4177 119.4152 120.1671 120.1099 118.2066 121.6835 113.1994 123.705 123.0956 112.143 118.9628 128.8942 119.8882 120.0434 120.0684 120.2183 119.9844 119.7972 120.0542 119.9633 119.9826 -DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0012|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 6 6 8 3 3 2 2 11 11 8 8 3 3 7 7 3 3 6 6 1 1 5 5 5 5 19 19 12 12 13 13 11 11 13 13 11 11 12 12 6 6 20 20 9 9 22 22 9 9 23 23 10 10 24 24 12 12 26 26 13 13 27 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 15 15 3 8 8 5 5 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 5 10 14 25 5 4 7 6 7 2 7 9 21 1 10 1 10 8 19 8 19 14 20 14 20 2 4 2 4 4 21 4 21 16 22 16 22 17 23 17 23 15 24 15 24 18 26 18 26 18 27 18 27 1 25 1 25 17 28 17 28 16 28 16 179.9744 -0.0097 0.008 -179.9987 -0.0005 179.9423 -0.0163 -179.9581 0.0169 -0.0497 179.8985 -179.8812 0.0029 0.0819 -179.9369 -179.8888 0.0923 -0.0275 -179.9788 179.9453 -0.006 0.0093 -179.9798 -179.9734 0.0375 0.0257 -179.9279 179.9782 0.0246 179.9102 0.0207 0.0238 -179.8657 -179.8507 0.0967 0.0383 179.9857 179.8449 -0.1219 -0.0414 179.9918 -0.0033 180.0051 179.9858 -0.0058 -0.0057 179.9742 -179.9527 0.0273 0.012 -179.9977 179.9776 -0.0321 -0.0044 180.0032 179.9872 -0.0052 -0.0241 179.9865 179.9959 0.0066 0.021 -179.9897 -179.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.22759999999988 AuxInfo=1/0/N:18,16,17,14,12,13,10,15,7,11,9,5,6,8,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28SON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s3;s1s5;s5;s2s4s7;;s6;s4s9;s9;s9;s10;s1s14;s12;s13;s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.445828 0.000000 3.078834 1.375806 0.000000 6.348109 2.436401 3.576564 0.000000 2.758584 2.212791 1.349559 3.626893 0.000000 1.743698 3.595925 2.456563 4.997721 1.437686 0.000000 4.154107 2.276261 2.291211 2.525051 1.453216 2.584990 0.000000 4.956865 1.429018 2.268707 1.391303 2.247409 3.646309 1.373758 0.000000 8.592794 4.278363 5.620810 2.405356 5.950729 7.358545 4.930113 3.712244 0.000000 2.563981 4.752085 3.756045 5.711614 2.542418 1.369996 3.186666 4.479958 8.116777 0.000000 7.144641 2.802557 4.148701 1.303669 4.554800 5.982481 3.683610 2.365033 1.475806 6.841295 0.000000 9.534720 5.101351 6.477120 3.663354 7.016576 8.449966 6.147059 4.843236 1.408135 9.316710 2.478274 0.000000 9.207210 5.161288 6.409774 2.865525 6.467916 7.793588 5.230632 4.254367 1.405088 8.343890 2.518751 2.431775 0.000000 2.553994 5.935892 4.774891 7.114730 3.746628 2.342473 4.593503 5.840953 9.516169 1.440193 8.205541 10.683785 9.779106 0.000000 1.732281 5.924678 4.613407 7.513644 3.915962 2.516721 5.081816 6.154288 9.864563 2.345286 8.468174 10.919953 10.305676 1.364400 0.000000 10.887174 6.470571 7.844673 4.830827 8.317904 9.741688 7.353499 6.103645 2.427884 10.539571 3.764285 1.395079 2.800770 11.931807 12.232303 0.000000 10.604802 6.519884 7.791549 4.261741 7.864416 9.182367 6.611403 5.651472 2.427381 9.695496 3.792747 2.800427 1.397594 11.134090 11.691386 2.423579 0.000000 11.372795 7.080247 8.422601 5.071698 8.690340 10.069191 7.553741 6.443146 2.802678 10.710618 4.278049 2.422630 2.422693 12.137515 12.585327 1.400369 1.397631 0.000000 4.682702 3.323527 3.319905 2.974747 2.260935 2.964816 1.072680 2.205949 5.305469 3.091364 4.255205 6.625911 5.324932 4.528216 5.283514 7.720877 6.644088 7.730222 0.000000 3.617970 5.005085 4.251717 5.483122 2.917603 2.178127 3.046269 4.418050 7.863170 1.081420 6.708114 9.144766 7.912347 2.213655 3.353169 10.287949 9.215765 10.321168 2.591455 0.000000 6.977689 2.534527 3.900088 2.139193 4.620266 6.051807 4.073708 2.701753 2.190021 7.078352 1.106062 2.630299 3.471290 8.362595 8.446741 4.023543 4.617219 4.837277 4.842381 7.110122 0.000000 9.321620 4.890406 6.243425 3.983070 6.975627 8.410314 6.309213 4.946036 2.172127 9.400441 2.684809 1.089811 3.422161 10.710214 10.809605 2.154195 3.890222 3.408172 6.938227 9.353380 2.363699 0.000000 8.705792 4.991378 6.108413 2.558314 5.947391 7.184285 4.599722 3.853728 2.166386 7.592539 2.743797 3.422328 1.093591 9.032674 9.666971 3.894357 2.165728 3.415174 4.514910 7.067264 3.829752 4.326046 0.000000 3.607556 6.911146 5.804008 7.895891 4.701305 3.349987 5.376595 6.687157 10.300188 2.208895 9.045891 11.518902 10.452252 1.081926 2.172914 12.726711 11.775587 12.845249 5.131968 2.582802 9.281360 11.608558 9.637077 0.000000 2.470364 6.862367 5.516492 8.553977 4.937201 3.568459 6.146062 7.183664 10.886242 3.387405 9.472783 11.907951 11.361975 2.198606 1.077008 13.235653 12.750673 13.624083 6.360003 4.349061 9.395732 11.752248 10.737306 2.647946 0.000000 11.659895 7.215529 8.589147 5.785741 9.170692 10.605060 8.290305 6.997703 3.415431 11.466735 4.633408 2.156189 3.890023 12.838644 13.069489 1.089257 3.409850 2.160931 8.719450 11.266241 4.696813 2.478550 4.983611 13.665919 14.050210 0.000000 11.184790 7.291665 8.500181 4.924574 8.426575 9.674299 7.089696 6.283723 3.413654 10.052766 4.672677 3.889894 2.156979 11.491137 12.154455 3.411381 1.089467 2.160057 6.963239 9.470523 5.582368 4.979686 2.490015 12.051894 13.225799 4.309987 0.000000 12.456454 8.169690 9.512039 6.141370 9.765280 11.135554 8.604561 7.519295 3.892300 11.745308 5.367615 3.408597 3.409923 13.177118 13.652265 2.161073 2.160050 1.089622 8.734590 11.320525 5.905130 4.305074 4.314987 13.861949 14.695291 2.487238 2.489015 0.000000 1.9389138 0.1156171 0.1091108 -9.96311 -9.96115 -9.94518 -9.92947 -9.92672 -9.92644 -9.91939 -9.91881 -9.91686 -9.91655 -9.91559 -9.91383 -9.91360 -7.72422 -5.74598 -5.74028 -5.73588 -1.07349 -0.88323 -0.84010 -0.80141 -0.79548 -0.74165 -0.70260 -0.69188 -0.68554 -0.68268 -0.61758 -0.58582 -0.56783 -0.55583 -0.54002 -0.51359 -0.49707 -0.48598 -0.47109 -0.45388 -0.43363 -0.43027 -0.42115 -0.40475 -0.39546 -0.38667 -0.38257 -0.36864 -0.36672 -0.35772 -0.35661 -0.34797 -0.32829 -0.32108 -0.31318 -0.30904 -0.28847 -0.26444 -0.26302 -0.24210 -0.23321 -0.22202 -0.22079 -0.20663 -0.11212 -0.07483 -0.04782 -0.02824 -0.00081 0.01879 0.01882 0.04735 0.06401 0.06451 0.09157 0.09377 0.10075 0.10475 0.11507 0.12486 0.12793 0.13242 0.14227 0.14975 0.15508 0.16474 0.18059 0.19443 0.20499 0.21596 0.22095 0.22423 0.23582 0.24373 0.25333 0.25717 0.26221 0.26930 0.27597 0.27736 0.29437 0.29875 0.30704 0.31212 0.31932 0.32705 0.34567 0.34705 0.35059 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10.912105 2.179049 3.926332 3.442041 6.917243 9.317723 2.401020 0.000000 8.797889 5.014985 6.193115 2.566127 5.948511 7.197401 4.602935 3.854058 2.169539 7.577354 2.722303 3.440890 1.094659 9.014173 9.696401 3.930445 2.189751 3.453236 4.466482 6.986280 3.814975 4.341500 0.000000 3.703265 6.989753 5.849031 7.904903 4.753663 3.402644 5.410049 6.745968 10.333778 2.237613 9.095428 11.579035 10.470191 1.092560 2.185158 12.792849 11.796485 12.894041 5.177029 2.645443 9.309516 11.671982 9.626055 0.000000 2.508878 6.967706 5.558883 8.609156 5.006980 3.610796 6.195312 7.270801 10.976982 3.415950 9.579022 12.028581 11.441636 2.238352 1.089281 13.365891 12.837178 13.739175 6.425698 4.402016 9.480624 11.874989 10.780654 2.669017 0.000000 11.806879 7.267937 8.716193 5.848233 9.228263 10.677256 8.333320 7.027751 3.451851 11.522667 4.664339 2.175947 3.931463 12.909997 13.192595 1.095350 3.448479 2.181014 8.722777 11.249901 4.759346 2.510008 5.025785 13.743223 14.193347 0.000000 11.318271 7.354927 8.628401 4.976808 8.468727 9.726638 7.132297 6.322706 3.448278 10.071186 4.689743 3.924522 2.172618 11.503335 12.220479 3.446338 1.095682 2.181758 6.951573 9.420771 5.618854 5.022005 2.529384 12.066138 13.306030 4.351203 0.000000 12.605939 8.234837 9.649531 6.205684 9.822056 11.205060 8.654171 7.559789 3.932322 11.788044 5.394917 3.438352 3.441212 13.223439 13.753289 2.180367 2.183965 1.095934 8.735160 11.291610 5.961670 4.347474 4.360701 13.911377 14.813621 2.511594 2.511351 0.000000 1.8469633 0.1138448 0.1072352 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 8778 NPrTT= 44958 LenC2= 7040 LenP2D= 22735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.02D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1120.85437620822 -1120.82043142706 0.033944781167 -1121.05780656989 -0.237375142833 -1121.04212513146 0.015681438427 -1121.14810456037 -0.105979428911 -1121.15954420542 -0.011439645044 -1121.16069780744 -0.001153602022 -1121.16098493472 -0.000287127280 -1121.16103749838 -0.000052563657 -1121.16104000623 -0.000002507850 -1121.16103533000 0.000004676232 -1121.16103520197 0.000000128030 -1121.16103540287 -0.000000200909 -1121.16103553101 -0.000000128132 -1121.16103555953 -0.000000028523 -1121.16103556206 -0.000000002526 -1121.16103556217 -0.000000000112 -1121.16103556218 -0.000000000008 -1121.16103556220 -0.000000000021 -1121.16103556 19 1.117484218599e+03 -5.024910664220e+03 1.588423328345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43905808e-01 -9.46615967e-01 -1.02821041e-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 16 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 0.002270215 0.050544860 0.005170995 -0.026743346 -0.004184669 -0.000647071 0.045080201 0.026829889 0.003084978 0.025215071 -0.007539847 -0.000588319 -0.019834457 -0.019789131 -0.002182713 -0.014098702 0.004733197 0.000415470 0.012895124 0.007105640 0.000832363 -0.030691251 -0.004172440 -0.000660195 0.017068772 0.009730523 0.001070412 0.013518631 -0.017624923 -0.001722314 -0.019497769 0.002574019 0.000105030 0.000091656 0.006315613 0.000598052 0.003841587 -0.013583688 -0.001356471 -0.010068743 -0.025169608 -0.002645619 0.013484636 -0.001617697 -0.000040412 -0.008225395 0.008073449 0.000766237 0.003178997 -0.010837439 -0.001036934 -0.012654424 0.000154738 -0.000045017 -0.002514318 -0.008958591 -0.000927429 -0.005046513 -0.005788698 -0.000637510 0.004255243 -0.000577533 -0.000007101 0.002436624 0.004336392 0.000462484 0.002214174 0.001578217 0.000182937 0.005921210 -0.004488251 -0.000415381 0.006254914 0.004241772 0.000477196 -0.003025820 0.002905994 0.000271137 -0.001222234 -0.003870185 -0.000402227 -0.004104085 -0.000921602 -0.000122577 0.050544860 0.012044275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1121.17317621211 -1121.17345826710 -0.000282054996 -1121.17327126647 0.000187000633 -1121.17348766022 -0.000216393751 -1121.17349813745 -0.000010477232 -1121.17352267030 -0.000024532853 -1121.17352056469 0.000002105613 -1121.17352303821 -0.000002473518 -1121.17352300865 0.000000029564 -1121.17352305892 -0.000000050275 -1121.17352306250 -0.000000003575 -1121.17352306259 -0.000000000097 -1121.17352306263 -0.000000000041 -1121.17352306263 0.000000000008 -1121.17352306 14 1.116618936254e+03 -4.996182894253e+03 1.574659645621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.123654 -18.842465 -14.054670 -14.024781 -10.000446 -9.965932 -9.962589 -9.951696 -9.936972 -9.932822 -9.927069 -9.926408 -9.926221 -9.923395 -9.922610 -9.922337 -9.920169 -9.920088 -7.724752 -5.746701 -5.741780 -5.736415 -1.035516 -0.881518 -0.822267 -0.795311 -0.788688 -0.734821 -0.701353 -0.691192 -0.680031 -0.674264 -0.620609 -0.575908 -0.567540 -0.552035 -0.533511 -0.505409 -0.496908 -0.481761 -0.470158 -0.449679 -0.430506 -0.425067 -0.415922 -0.403214 -0.393878 -0.388367 -0.378290 -0.368358 -0.362535 -0.352390 -0.347787 -0.335762 -0.325420 -0.324304 -0.315384 -0.313398 -0.283232 -0.272985 -0.261689 -0.243351 -0.233950 -0.226731 -0.217378 -0.204039 -0.118674 -0.081036 -0.052966 -0.033764 -0.005895 -0.005492 0.015983 0.016370 0.046359 0.061246 0.087728 0.089976 0.092019 0.101954 0.111844 0.119781 0.122505 0.127248 0.136613 0.145824 0.148421 0.159672 0.179374 0.189732 0.200953 0.210105 0.216432 0.223695 0.230169 0.243931 0.246088 0.254729 0.263480 0.264895 0.274570 0.277451 0.293446 0.295646 0.299670 0.312744 0.318719 0.327088 0.339786 0.345614 0.350878 0.351314 0.351524 0.353493 0.359228 0.367889 0.375046 0.375373 0.382566 0.384330 0.386499 0.402255 0.403298 0.405413 0.412933 0.416050 0.431750 0.432564 0.443745 0.456954 0.465709 0.470391 0.470673 0.479748 0.484263 0.514115 0.519787 0.546786 0.560139 0.570898 0.581283 0.586118 0.601777 0.612937 0.614266 0.617419 0.623226 0.638540 0.647620 0.652733 0.689902 0.691304 0.706025 0.743179 0.755318 0.779408 0.808926 0.834066 0.865029 0.882588 0.886906 0.906847 0.920592 0.924884 0.939984 0.957613 0.967654 0.999157 1.022846 1.037285 1.046023 1.105808 1.133571 1.137859 1.148419 1.159140 1.213177 1.231325 1.267061 1.306247 1.331898 1.377983 1.418874 1.466467 1.481569 1.730709 5.084951 5.121309 5.237152 7.435625 22.266496 22.338656 22.445516 22.463644 22.492846 22.538210 22.566043 22.581918 22.651254 22.667142 22.670904 22.696250 22.741598 22.757571 31.489220 31.526442 41.492839 191.695450 121.095970 29.115913 22.047585 22.045099 15.955127 15.954762 15.952606 15.954125 15.955577 15.954085 15.952789 15.954836 15.956197 15.955801 15.955165 15.955671 15.954545 15.956134 18.392688 17.454677 17.460961 17.470698 2.373743 1.990957 1.820835 1.616750 1.972405 1.787317 1.723843 1.624428 2.016477 1.772648 1.735318 1.779522 1.461639 1.629159 1.646903 1.545375 1.402919 1.383853 1.142763 1.400553 1.500724 1.453442 1.389932 1.454620 1.351561 1.203557 1.526629 1.414939 1.096598 1.660743 1.144339 2.255967 1.455904 1.290186 1.400799 1.906132 1.594974 2.011754 1.276688 1.138047 1.613292 1.974328 1.350235 1.565656 1.650672 1.738557 1.380202 1.663837 2.152693 1.634536 2.810306 1.812494 2.352469 1.776832 1.548086 1.305721 1.656840 1.670488 1.216534 1.169452 1.465474 1.278773 1.367844 1.383820 1.458666 1.530704 1.615462 1.501357 1.326698 1.224676 1.021717 1.243755 1.817833 1.325936 1.512197 1.517155 1.294781 1.309621 1.495764 1.316891 1.480218 1.339953 1.378453 1.443410 1.324431 1.342034 1.956683 1.719156 1.841555 1.901527 1.474048 1.864927 1.506305 1.947088 1.519672 1.526652 1.496448 1.883699 1.990062 1.925594 2.210290 1.552603 2.396744 2.400494 2.367279 1.540375 2.415889 2.165065 2.242271 2.131932 1.585439 1.533538 2.516846 2.403294 2.118393 2.497778 2.232289 1.939768 1.944809 2.512596 2.330922 3.275173 3.201926 2.123334 2.347172 2.165495 2.332690 2.394248 2.277796 2.578082 2.219534 2.590714 2.560332 2.231547 2.571041 2.748763 2.827872 2.895871 2.836430 2.875644 2.751949 2.912240 2.902855 2.801207 2.920983 2.949397 2.794495 3.055456 2.801405 2.757321 2.820273 2.859242 2.781429 2.710290 2.740851 2.680374 2.801873 2.803410 2.795628 3.129422 3.969998 2.909153 3.860446 5.281129 13.837477 13.888235 13.870452 29.789046 57.410212 57.408626 57.401846 57.406087 57.410119 57.405561 57.405898 57.400913 57.392556 57.396827 57.397794 57.391043 57.386526 57.380093 80.065267 80.067976 105.842453 495.283658 1.116618936254D+03 PT826.800S 2017-11-21T19:56:32.000+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 S 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 0.357649 -0.203014 -0.040227 -0.054834 0.268724 -0.248997 -0.491712 0.199309 0.434744 -0.291139 -0.339648 -0.368563 -0.370639 -0.157687 -0.544285 -0.236331 -0.223170 -0.230768 0.278725 0.255366 0.252070 0.237526 0.277362 0.252047 0.278886 0.235794 0.235626 0.237190 0.00000 -9.96593 -9.96259 -9.95170 -9.93697 -9.93282 -9.92707 -9.92641 -9.92622 -9.92339 -9.92261 -9.92234 -9.92017 -9.92009 -7.72475 -5.74670 -5.74178 -5.73641 -1.03552 -0.88152 -0.82227 -0.79531 -0.78869 -0.73482 -0.70135 -0.69119 -0.68003 -0.67426 -0.62061 -0.57591 -0.56754 -0.55203 -0.53351 -0.50541 -0.49691 -0.48176 -0.47016 -0.44968 -0.43051 -0.42507 -0.41592 -0.40321 -0.39388 -0.38837 -0.37829 -0.36836 -0.36254 -0.35239 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0.233803 0.232644 0.234152 0.00000 -8.03074057e-01 -1.03926052e+00 -1.08582777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0412 -2.6415 -0.2760 3.3497 -75.2753 -105.3437 -117.9192 -10.9089 -1.0241 0.9490 24.2374 -5.8310 -18.4065 -10.9089 -1.0241 0.9490 -117.2512 -48.9426 -39.0877 -59.9915 -35.1737 -11.0710 -37.6467 -4.4111 -15.5650 -3.6202 -9543.9635 -792.4014 -148.3253 -147.7458 -49.9667 -147.0349 -33.4112 -67.4812 -42.0493 -1921.9863 -2238.2648 -177.5496 28.2112 -31.5370 -17.4868 0 -1121.1735231 4.155E-9 7.207E-4 18.0199466,-4.3351862,-13.6847605,-8.1105214,-0.7613788,0.7055731 C01 [X(C14H10N2O1S1)] -0.8030741 -1.0392605 -0.1085828 @ -0.000363089 -0.001275466 -0.000156364 -0.003589924 -0.001043640 -0.000135169 0.001162383 -0.001310946 -0.000136712 -0.001358458 -0.000039915 -0.000027970 0.000611402 0.000728748 0.000062104 0.001236028 -0.000218022 0.000006352 0.000130515 -0.000805410 -0.000063671 0.002417257 0.002927367 0.000294464 -0.000834158 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AuxInfo=1/0/N:18,16,17,14,12,13,10,15,7,11,9,5,6,8,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28SON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s3;s1s5;s5;s2s4s7;;s6;s4s9;s9;s9;s10;s1s14;s12;s13;s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000216912 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22759999999988 0 1 AuxInfo=1/0/N:18,16,17,14,12,13,10,15,7,11,9,5,6,8,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28SON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s3;s1s5;s5;s2s4s7;;s6;s4s9;s9;s9;s10;s1s14;s12;s13;s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2081.inp" -scrdir="/scratch/" chk=000216912-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 000216912 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 32 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 31.9720718 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 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 (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| 0.003587 0.000722 0.017534 0.005858 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.254446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.7307817264 208 484 208 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22759999999988 AuxInfo=1/0/N:18,16,17,14,12,13,10,15,7,11,9,5,6,8,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28SON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s3;s1s5;s5;s2s4s7;;s6;s4s9;s9;s9;s10;s1s14;s12;s13;s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.541282 0.000000 3.101590 1.450418 0.000000 6.432212 2.453858 3.652573 0.000000 2.849709 2.238033 1.370581 3.619013 0.000000 1.814469 3.631850 2.448654 5.003634 1.452581 0.000000 4.235394 2.285738 2.330177 2.507233 1.439411 2.596040 0.000000 5.061547 1.439523 2.348022 1.371737 2.265653 3.682427 1.388209 0.000000 8.703583 4.303808 5.718234 2.431564 5.970076 7.392012 4.938295 3.710027 0.000000 2.651976 4.794952 3.771916 5.700254 2.560427 1.394189 3.194438 4.511765 8.131804 0.000000 7.266056 2.841187 4.257923 1.321678 4.583033 6.024747 3.691248 2.363491 1.462840 6.866827 0.000000 9.662086 5.135912 6.586252 3.705790 7.054252 8.502281 6.169783 4.853245 1.423997 9.353965 2.489871 0.000000 9.326639 5.207183 6.521947 2.901654 6.494811 7.832156 5.252170 4.272230 1.425883 8.354503 2.520456 2.459465 0.000000 2.649063 5.999745 4.802169 7.112033 3.781598 2.374471 4.605437 5.883400 9.541627 1.438421 8.246546 10.736408 9.791650 0.000000 1.793336 6.016361 4.648251 7.553551 3.973961 2.550015 5.119005 6.228174 9.938098 2.359490 8.556633 11.021642 10.369640 1.387642 0.000000 11.029629 6.521436 7.969937 4.888704 8.369786 9.807892 7.392941 6.130992 2.459557 10.587342 3.787565 1.410098 2.836117 11.991867 12.343688 0.000000 10.733416 6.573176 7.912678 4.307000 7.900468 9.229816 6.643189 5.678206 2.454547 9.713030 3.802495 2.828857 1.406795 11.151430 11.762175 2.455524 0.000000 11.516450 7.139095 8.553814 5.130275 8.741548 10.133486 7.597044 6.477113 2.836388 10.749905 4.298998 2.445599 2.450073 12.182004 12.683093 1.415428 1.419193 0.000000 4.795993 3.337931 3.374944 2.919382 2.273082 3.007175 1.086160 2.206443 5.272123 3.119837 4.224157 6.610734 5.294107 4.552345 5.336935 7.718444 6.623253 7.725512 0.000000 3.709434 4.995885 4.241024 5.406123 2.891830 2.188412 3.004754 4.392405 7.808487 1.093352 6.662610 9.111195 7.852398 2.234435 3.387905 10.263959 9.162773 10.288910 2.565030 0.000000 7.059374 2.518962 3.961227 2.122321 4.609652 6.056624 4.037610 2.650915 2.195956 7.074265 1.106318 2.668049 3.489882 8.381513 8.511818 4.075586 4.649758 4.885590 4.782370 7.037883 0.000000 9.436410 4.907475 6.334919 4.014637 7.003957 8.453655 6.318888 4.941527 2.183433 9.434374 2.695617 1.097494 3.452299 10.765317 10.912105 2.179049 3.926332 3.442041 6.917243 9.317723 2.401020 0.000000 8.797888 5.014985 6.193115 2.566127 5.948511 7.197400 4.602936 3.854058 2.169539 7.577354 2.722304 3.440891 1.094659 9.014173 9.696401 3.930445 2.189751 3.453237 4.466482 6.986280 3.814975 4.341500 0.000000 3.703265 6.989752 5.849030 7.904903 4.753663 3.402643 5.410048 6.745968 10.333778 2.237613 9.095428 11.579035 10.470191 1.092559 2.185157 12.792849 11.796484 12.894041 5.177029 2.645443 9.309515 11.671982 9.626055 0.000000 2.508878 6.967706 5.558883 8.609156 5.006980 3.610796 6.195311 7.270801 10.976983 3.415950 9.579022 12.028581 11.441636 2.238351 1.089281 13.365891 12.837177 13.739174 6.425698 4.402016 9.480624 11.874989 10.780653 2.669017 0.000000 11.806879 7.267937 8.716193 5.848233 9.228263 10.677256 8.333320 7.027751 3.451850 11.522666 4.664339 2.175947 3.931463 12.909998 13.192595 1.095350 3.448479 2.181014 8.722777 11.249901 4.759346 2.510008 5.025784 13.743223 14.193347 0.000000 11.318271 7.354928 8.628401 4.976808 8.468727 9.726637 7.132298 6.322706 3.448277 10.071186 4.689743 3.924522 2.172618 11.503336 12.220479 3.446338 1.095682 2.181759 6.951573 9.420771 5.618854 5.022005 2.529384 12.066138 13.306030 4.351203 0.000000 12.605939 8.234837 9.649531 6.205684 9.822055 11.205060 8.654171 7.559789 3.932321 11.788044 5.394916 3.438352 3.441212 13.223439 13.753289 2.180367 2.183965 1.095934 8.735160 11.291609 5.961670 4.347474 4.360701 13.911376 14.813620 2.511593 2.511351 0.000000 C14H10N2OS 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 0 244.22759999999988 AuxInfo=1/0/N:18,16,17,14,12,13,10,15,7,11,9,5,6,8,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:28SON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s3;s1s5;s5;s2s4s7;;s6;s4s9;s9;s9;s10;s1s14;s12;s13;s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8469631 0.1138448 0.1072352 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= 8778 NPrTT= 44958 LenC2= 7040 LenP2D= 22735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.02D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1120.88310880620 -1120.82993143148 0.053177374717 -1121.06262787554 -0.232696444064 -1121.05344243496 0.009185440587 -1121.15669041244 -0.103247977483 -1121.17060244325 -0.013912030809 -1121.17291350784 -0.002311064589 -1121.17345229624 -0.000538788400 -1121.17355466549 -0.000102369258 -1121.17356017502 -0.000005509527 -1121.17355610942 0.000004065606 -1121.17355569260 0.000000416817 -1121.17355627512 -0.000000582521 -1121.17355635520 -0.000000080086 -1121.17355642613 -0.000000070921 -1121.17355643253 -0.000000006406 -1121.17355643275 -0.000000000214 -1121.17355643277 -0.000000000023 -1121.17355643280 -0.000000000032 -1121.17355643 19 1.116618662100e+03 -4.996182154095e+03 1.574659153835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810870. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 1.53D+03 3.01D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 3.07D+02 4.03D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 1.57D+00 1.34D-01. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 1.56D-03 4.69D-03. 74 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 3.49D-07 4.72D-05. 19 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 3.63D-11 6.22D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 3.30D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.582 -12.412 176.991 0.096 -0.055 68.962 819.379 -42.798 439.733 0.266 -0.177 101.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1401.800S 2017-11-21T20:02:35.000+01:00 -88.12366 -18.84247 -14.05467 -14.02478 -10.00045 -9.96593 -9.96259 -9.95170 -9.93698 -9.93283 -9.92707 -9.92642 -9.92623 -9.92341 -9.92261 -9.92235 -9.92018 -9.92009 -7.72476 -5.74671 -5.74179 -5.73642 -1.03552 -0.88152 -0.82227 -0.79532 -0.78869 -0.73482 -0.70136 -0.69120 -0.68003 -0.67427 -0.62061 -0.57591 -0.56754 -0.55204 -0.53351 -0.50541 -0.49691 -0.48176 -0.47016 -0.44968 -0.43051 -0.42507 -0.41592 -0.40322 -0.39388 -0.38837 -0.37829 -0.36836 -0.36254 -0.35239 -0.34779 -0.33577 -0.32542 -0.32431 -0.31539 -0.31340 -0.28324 -0.27299 -0.26169 -0.24335 -0.23395 -0.22673 -0.21738 -0.20404 -0.11868 -0.08104 -0.05297 -0.03377 -0.00590 -0.00549 0.01598 0.01636 0.04635 0.06124 0.08772 0.08995 0.09201 0.10195 0.11184 0.11977 0.12250 0.12724 0.13661 0.14582 0.14841 0.15966 0.17937 0.18971 0.20092 0.21010 0.21641 0.22368 0.23016 0.24387 0.24608 0.25472 0.26341 0.26489 0.27456 0.27737 0.29345 0.29562 0.29962 0.31273 0.31873 0.32706 0.33977 0.34563 0.35088 0.35128 0.35151 0.35343 0.35922 0.36789 0.37504 0.37538 0.38253 0.38426 0.38650 0.40222 0.40326 0.40542 0.41293 0.41605 0.43175 0.43255 0.44375 0.45695 0.46570 0.47038 0.47068 0.47973 0.48426 0.51412 0.51978 0.54678 0.56013 0.57090 0.58128 0.58611 0.60178 0.61294 0.61426 0.61741 0.62324 0.63858 0.64762 0.65277 0.68993 0.69131 0.70604 0.74319 0.75530 0.77940 0.80892 0.83406 0.86502 0.88258 0.88691 0.90685 0.92059 0.92487 0.93995 0.95758 0.96761 0.99915 1.02282 1.03731 1.04594 1.10571 1.13358 1.13786 1.14840 1.15913 1.21315 1.23128 1.26706 1.30622 1.33190 1.37798 1.41888 1.46647 1.48158 1.73070 5.08498 5.12130 5.23717 7.43564 22.26649 22.33865 22.44551 22.46364 22.49284 22.53820 22.56604 22.58191 22.65125 22.66713 22.67090 22.69624 22.74159 22.75756 31.48922 31.52644 41.49284 191.69545 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 S 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 0.300920 -0.233002 -0.062057 -0.063371 0.305192 -0.240833 -0.483806 0.208809 0.432004 -0.265122 -0.330528 -0.358199 -0.367300 -0.142924 -0.518252 -0.232789 -0.220089 -0.225218 0.269859 0.247358 0.252515 0.234687 0.276847 0.247655 0.267017 0.233803 0.232673 0.234152 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 S O N N C C C C C C C C C C C C C C 0.300920 -0.233002 -0.062057 -0.063371 0.305192 -0.240833 -0.213947 0.208809 0.432004 -0.017764 -0.078012 -0.123513 -0.090453 0.104731 -0.251235 0.001014 0.012583 0.008934 0.00000 8.18652832e-01 1.03271470e+00 3.79915608e-03 4.55581544e+02 -1.24115037e+01 1.76990749e+02 9.64361401e-02 -5.53083032e-02 6.89616370e+01 0.0015 0.0019 0.0022 2.9773 7.7341 24.8172 32.5125 36.0650 47.0360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1930 35.9715 47.0345 65.9756 96.9987 115.2674 151.0815 171.5018 233.4486 256.9351 282.2319 363.7168 379.6118 397.5753 406.4228 481.5367 493.5016 499.6145 567.9484 586.0367 614.2980 621.4667 641.9404 682.2702 688.2034 697.7322 706.2302 730.7240 775.4562 802.8208 826.8227 833.9889 843.3367 844.3855 858.8311 883.6008 896.2257 911.9743 935.8802 987.4266 987.5936 993.7447 1010.1072 1010.5528 1021.1947 1063.1210 1078.9606 1093.0655 1130.4910 1173.7316 1180.8275 1189.3395 1220.6702 1248.0560 1304.0287 1315.2307 1355.7355 1367.0740 1394.2484 1422.6046 1441.1666 1476.1184 1481.4019 1561.3358 1575.0206 1587.5656 1593.2438 1621.0430 3014.8007 3120.2248 3131.4952 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