Gaussian 09 GINC-KIMIK2026 CBGUSER 000266739 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.10059999999993 0 1 AuxInfo=1/0/N:6,14,12,8,10,7,13,9,11,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3CC3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s7;s1s2s8;s9;s5s10;s12s13;s6;s6;s8;s8;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30845.inp" -scrdir="/scratch/" chk=000266739.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 000266739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 10 10 12 12 13 14 9 11 11 5 5 13 7 8 15 16 9 10 11 17 18 12 13 19 14 20 14 21 1.376 1.4271 1.1959 1.2201 1.2212 1.474 1.4983 1.5306 1.111 1.1139 1.413 1.3926 1.4976 1.1137 1.1158 1.4043 1.4063 1.0968 1.3902 1.0915 1.4074 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 7 7 7 8 8 15 6 6 9 6 6 6 11 11 17 1 1 7 7 7 13 1 1 2 9 9 14 5 5 10 12 12 13 1 5 5 5 6 6 6 6 6 6 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 11 4 13 13 8 15 16 15 16 16 9 10 10 11 17 18 17 18 18 7 12 12 13 19 19 2 8 8 14 20 20 10 14 14 13 21 21 120.7212 124.7871 117.6701 117.5428 110.9206 111.1792 109.2783 109.547 110.2754 105.5063 119.1176 122.6888 118.1825 112.692 110.5087 110.3342 109.4144 108.5235 105.0695 122.2319 115.1045 122.6501 119.5542 121.053 119.3927 113.2485 116.9859 129.7102 118.5192 119.7219 121.7583 119.0782 119.3277 121.5941 119.4995 120.848 119.6525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 3 3 4 4 8 8 15 15 16 16 7 7 7 15 15 15 16 16 16 6 6 10 10 6 6 9 9 6 6 17 17 18 18 1 1 7 7 7 7 19 19 9 9 20 20 5 5 10 10 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 9 9 11 11 13 13 13 13 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 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 12 2 8 10 14 10 14 9 10 9 10 9 10 11 17 18 11 17 18 11 17 18 1 12 1 12 13 19 13 19 1 2 1 2 1 2 14 20 14 20 5 14 5 14 13 21 13 21 12 21 12 21 -11.7258 169.5775 173.5008 -8.9408 -179.9368 0.0542 0.1016 -179.9075 29.2852 -151.9491 151.4431 -29.7911 -92.5 86.2657 -47.3449 -170.102 74.1347 -170.449 66.7939 -48.9694 73.8551 -48.902 -164.6653 0.2075 178.8059 -178.614 -0.0156 -178.7205 1.1429 0.0562 179.9196 38.7104 -144.2061 162.0781 -20.8384 -83.7917 93.2918 178.5558 -1.1466 -0.1349 -179.8373 -179.9556 0.0536 0.1787 -179.812 0.2407 -179.8586 179.9367 -0.1626 179.8027 -0.0992 -0.2066 179.8915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4448 LenP2D= 15695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.29D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00713 0.01013 0.01453 0.01632 0.01698 0.01993 0.02047 0.02082 0.02108 0.02122 0.02142 0.02894 0.03803 0.04809 0.05537 0.06118 0.09010 0.09063 0.09477 0.09843 0.11971 0.15911 0.15974 0.16001 0.19856 0.20892 0.22586 0.23145 0.23696 0.24624 0.24997 0.25014 0.25339 0.27205 0.28586 0.31349 0.31891 0.32026 0.32170 0.32235 0.32504 0.33791 0.34013 0.34644 0.34800 0.39118 0.40091 0.41795 0.44018 0.44814 0.45714 0.47056 0.48618 0.70229 0.95102 1.05312 RFO step: Lambda=-1.89250455D-07. 1 2 3 0.00121278 0.00000106 0.00000000 0.00000171 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67521 2.72342 2.33508 2.44122 2.44328 2.79561 2.86594 2.92385 2.08500 2.09471 2.68491 2.65834 2.87542 2.08124 2.09450 2.66709 2.66874 2.06742 2.65552 2.06595 2.67119 2.06464 2.11039 2.16435 2.05966 2.05918 1.91691 1.93500 1.91695 1.91963 1.91054 1.86408 2.06320 2.15930 2.06064 1.95757 1.95670 1.91485 1.87693 1.87642 1.87783 2.12152 2.02612 2.13477 2.08735 2.11692 2.07891 2.04950 2.01450 2.21885 2.08209 2.07854 2.12255 2.07387 2.07804 2.13128 2.07022 2.12577 2.08720 -0.31110 2.87193 3.09071 -0.07648 -3.13524 0.00699 0.00648 -3.13448 0.57937 -2.57149 2.70444 -0.44642 -1.52273 1.60959 -0.92625 -3.04005 1.15783 -3.06047 1.10890 -0.97640 1.17974 -0.93407 -3.01937 0.02904 3.12659 -3.10382 -0.00627 -3.12692 0.01183 0.00541 -3.13902 0.69597 -2.47411 2.85509 -0.31499 -1.41048 1.70262 3.10220 -0.03654 0.00240 -3.13634 3.14134 -0.00091 0.00252 -3.13973 0.00226 3.14105 3.14093 -0.00347 3.13790 -0.00095 -0.00303 3.14130 -0.00005 0.00005 0.00010 -0.00005 -0.00005 0.00021 0.00002 0.00004 0.00000 -0.00001 0.00006 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00004 -0.00001 0.00005 -0.00004 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00019 -0.00019 -0.00005 -0.00001 0.00016 -0.00004 0.00005 0.00011 -0.00006 -0.00004 0.00000 -0.00008 0.00000 0.00012 0.00005 0.00000 0.00000 0.00008 0.00004 0.00018 0.00022 -0.00010 -0.00011 -0.00016 0.00009 0.00014 0.00022 -0.00016 -0.00013 -0.00026 0.00024 0.00002 -0.00033 -0.00006 0.00000 0.00007 0.00050 -0.00015 -0.00026 0.00027 -0.00001 0.00010 -0.00002 -0.00008 0.00025 -0.00019 -0.00003 -0.00010 0.00011 -0.00001 0.00011 0.00013 -0.00024 0.00022 -0.00011 -0.00012 -0.00126 -0.00118 0.00079 0.00105 0.00011 0.00016 -0.00003 0.00002 0.00100 0.00118 0.00123 0.00141 0.00121 0.00139 -0.00115 -0.00096 -0.00074 -0.00130 -0.00112 -0.00089 -0.00118 -0.00099 -0.00076 0.00011 0.00004 -0.00007 -0.00014 -0.00011 -0.00015 0.00007 0.00003 0.00006 0.00036 -0.00017 0.00012 -0.00007 0.00023 0.00004 0.00000 0.00012 0.00008 0.00006 0.00001 0.00010 0.00005 -0.00003 -0.00003 0.00001 0.00002 -0.00008 -0.00009 -0.00003 -0.00004 -0.00011 0.00013 0.00010 0.00003 0.00003 0.00060 0.00001 0.00008 0.00001 -0.00005 0.00010 0.00000 0.00011 0.00000 0.00001 -0.00008 -0.00001 -0.00007 0.00013 -0.00001 -0.00016 -0.00004 0.00001 -0.00028 0.00013 0.00014 0.00000 0.00014 -0.00007 -0.00003 -0.00018 0.00013 -0.00025 0.00019 0.00006 -0.00020 0.00008 -0.00001 0.00000 -0.00005 0.00019 -0.00007 0.00015 -0.00008 -0.00007 0.00001 0.00006 -0.00012 -0.00003 0.00016 0.00004 0.00005 -0.00009 0.00000 -0.00009 0.00009 -0.00004 -0.00002 0.00006 -0.00135 -0.00126 0.00097 0.00135 0.00018 0.00004 0.00011 -0.00003 0.00063 0.00104 0.00069 0.00110 0.00090 0.00131 -0.00053 -0.00045 -0.00073 -0.00069 -0.00061 -0.00089 -0.00073 -0.00065 -0.00093 0.00029 0.00020 -0.00011 -0.00019 -0.00019 -0.00032 0.00022 0.00010 -0.00051 -0.00009 -0.00053 -0.00011 -0.00034 0.00008 -0.00010 -0.00003 -0.00001 0.00006 -0.00020 -0.00006 -0.00008 0.00006 0.00018 0.00004 0.00010 -0.00003 0.00000 0.00013 -0.00014 -0.00001 -0.00010 0.00009 0.00010 -0.00015 -0.00015 0.00055 0.00000 0.00024 -0.00003 0.00000 0.00020 -0.00006 0.00007 0.00000 -0.00007 -0.00007 0.00012 -0.00002 0.00013 -0.00001 -0.00008 0.00000 0.00018 -0.00006 0.00003 0.00003 -0.00016 0.00023 0.00007 0.00020 -0.00034 0.00000 -0.00051 0.00043 0.00008 -0.00052 0.00002 -0.00001 0.00007 0.00044 0.00003 -0.00033 0.00042 -0.00009 0.00003 -0.00001 -0.00002 0.00013 -0.00022 0.00011 -0.00006 0.00016 -0.00010 0.00011 0.00004 -0.00015 0.00018 -0.00013 -0.00006 -0.00260 -0.00245 0.00176 0.00241 0.00028 0.00020 0.00008 0.00000 0.00163 0.00223 0.00192 0.00252 0.00211 0.00270 -0.00168 -0.00141 -0.00146 -0.00199 -0.00172 -0.00178 -0.00190 -0.00164 -0.00169 0.00039 0.00024 -0.00017 -0.00032 -0.00030 -0.00047 0.00029 0.00013 -0.00044 0.00028 -0.00070 0.00002 -0.00041 0.00031 -0.00005 -0.00003 0.00011 0.00013 -0.00013 -0.00005 0.00003 0.00011 0.00014 0.00001 0.00012 -0.00001 -0.00009 0.00004 -0.00017 -0.00005 2.67511 2.72351 2.33518 2.44107 2.44312 2.79616 2.86593 2.92409 2.08498 2.09471 2.68511 2.65827 2.87550 2.08124 2.09443 2.66702 2.66885 2.06740 2.65565 2.06594 2.67111 2.06464 2.11056 2.16429 2.05969 2.05921 1.91675 1.93523 1.91702 1.91983 1.91020 1.86408 2.06269 2.15974 2.06072 1.95704 1.95672 1.91484 1.87701 1.87686 1.87787 2.12118 2.02654 2.13468 2.08738 2.11690 2.07890 2.04963 2.01428 2.21897 2.08203 2.07870 2.12245 2.07398 2.07808 2.13113 2.07040 2.12564 2.08715 -0.31371 2.86949 3.09247 -0.07407 -3.13496 0.00719 0.00656 -3.13448 0.58100 -2.56926 2.70637 -0.44390 -1.52062 1.61230 -0.92792 -3.04146 1.15637 -3.06246 1.10718 -0.97817 1.17783 -0.93571 -3.02106 0.02943 3.12682 -3.10399 -0.00660 -3.12723 0.01137 0.00570 -3.13889 0.69553 -2.47384 2.85439 -0.31498 -1.41089 1.70293 3.10215 -0.03657 0.00251 -3.13621 3.14120 -0.00096 0.00255 -3.13962 0.00240 3.14106 3.14105 -0.00348 3.13782 -0.00091 -0.00320 3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000029 0.005334 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.590945e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 10 10 12 12 13 14 9 11 11 5 5 13 7 8 15 16 9 10 11 17 18 12 13 19 14 20 14 21 1.4157 1.4412 1.2357 1.2918 1.2929 1.4794 1.5166 1.5472 1.1033 1.1085 1.4208 1.4067 1.5216 1.1013 1.1084 1.4114 1.4122 1.094 1.4052 1.0933 1.4135 1.0926 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 3 3 4 7 7 7 8 8 15 6 6 9 6 6 6 11 11 17 1 1 7 7 7 13 1 1 2 9 9 14 5 5 10 12 12 13 1 5 5 5 6 6 6 6 6 6 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 11 4 13 13 8 15 16 15 16 16 9 10 10 11 17 18 17 18 18 7 12 12 13 19 19 2 8 8 14 20 20 10 14 14 13 21 21 120.9162 124.0078 118.0098 117.9824 109.8311 110.8672 109.8333 109.9866 109.4656 106.8041 118.2129 123.7189 118.0662 112.1604 112.1106 109.7126 107.5404 107.5107 107.5919 121.5539 116.0883 122.3132 119.5964 121.2903 119.113 117.4278 115.4225 127.1309 119.2951 119.0914 121.6132 118.8239 119.0626 122.1134 118.6146 121.7974 119.5878 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 9 9 3 3 4 4 8 8 15 15 16 16 7 7 7 15 15 15 16 16 16 6 6 10 10 6 6 9 9 6 6 17 17 18 18 1 1 7 7 7 7 19 19 9 9 20 20 5 5 10 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 9 9 11 11 13 13 13 13 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 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 12 2 8 10 14 10 14 9 10 9 10 9 10 11 17 18 11 17 18 11 17 18 1 12 1 12 13 19 13 19 1 2 1 2 1 2 14 20 14 20 5 14 5 14 13 21 13 21 12 21 12 -17.8249 164.5497 177.0845 -4.3817 -179.6362 0.4003 0.371 -179.5924 33.1955 -147.3355 154.9533 -25.5777 -87.2461 92.2228 -53.07 -174.1822 66.3389 -175.3522 63.5355 -55.9434 67.594 -53.5182 -172.9971 1.6637 179.1401 -177.8358 -0.3593 -179.1596 0.6779 0.3101 -179.8524 39.8761 -141.7563 163.5846 -18.0478 -80.8146 97.553 177.7432 -2.0936 0.1375 -179.6993 179.9854 -0.0523 0.1444 -179.8933 0.1295 179.9689 179.962 -0.1986 179.7887 -0.0543 -0.1735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 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0.13441 -0.19666 0.15930 -0.33795 -0.30876 -0.21941 0.67880 -0.77565 0.48769 -0.31345 -0.07541 -0.23103 0.31881 0.02633 0.03547 0.10928 -0.24758 -0.14062 0.38792 -1.73631 1.25183 -0.76316 0.77291 0.11169 0.63093 0.75168 1.13871 -0.90606 -0.37462 0.39503 0.65527 0.38119 0.89249 -0.24498 -0.39780 0.37161 -0.20837 -0.15630 -0.05825 -0.65953 0.98502 -0.66804 0.02862 2.95475 0.05468 -1.15962 -0.52751 0.88996 0.09658 -0.44501 -0.07989 -0.18541 -0.21769 -0.18493 0.42567 0.49988 -0.27053 -1.59303 0.46110 0.24944 1.28226 -0.59888 0.26950 -1.15287 1.02085 0.67751 -1.63494 0.02135 -1.20431 -2.45275 1.48428 -1.07206 -0.17809 -0.14150 -3.08598 -0.06749 -0.22966 -0.47608 0.02822 -0.12869 -0.02263 -0.15363 -0.03012 -0.06828 -0.00880 -0.07707 0.01629 -0.05090 -0.06484 0.01287 -0.04450 -0.04311 0.01137 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85925 0.95315 0.88611 1.00421 1.20105 1.24273 0.13093 0.35472 0.45965 1.13248 0.85916 0.98191 0.82229 1.13068 1.27248 1.00013 0.21623 0.37008 0.33420 1.13260 0.85893 0.98188 0.90602 1.19499 1.10926 1.04663 0.32427 0.27595 0.35425 1.13259 0.85894 0.98143 0.90501 1.34893 0.95350 1.04951 0.41727 0.18469 0.35678 1.15949 0.83052 0.90050 0.55941 1.03111 0.97066 0.98454 0.18265 0.05579 0.29456 1.17420 0.81424 0.71898 0.66312 0.86451 0.90746 0.92613 0.08858 0.16430 0.21347 1.17428 0.81398 0.75076 0.35010 0.92957 0.89805 0.80148 -0.16117 -0.20673 0.22722 1.17419 0.81426 0.72364 0.64950 0.91641 0.86711 0.92374 0.11364 0.13200 0.19988 1.17439 0.81381 0.77493 0.34027 0.78315 0.96323 0.81376 -0.01362 -0.00600 0.18984 1.17433 0.81396 0.74928 0.60817 0.92478 0.95620 0.75299 0.15859 0.21677 0.20995 1.17459 0.81391 0.80672 0.24539 0.83410 0.88125 0.74720 0.05692 0.14466 0.13872 1.17432 0.81406 0.75048 0.55246 0.92024 0.94492 0.77738 0.01265 0.14791 0.23464 1.17433 0.81396 0.76541 0.35432 0.78909 0.94812 0.85872 -0.04117 -0.25543 0.22823 1.17436 0.81404 0.75399 0.57285 0.94935 0.93133 0.74289 0.12051 0.09420 0.21139 0.50832 0.24168 0.50583 0.24433 0.50230 0.23668 0.50024 0.23483 0.50571 0.20097 0.50929 0.21441 0.50508 0.20518 2.5435 2.2246 -0.6634 3.4436 -113.9605 -73.6296 -77.6437 13.7145 -2.6551 0.2603 -25.5492 14.7817 10.7675 13.7145 -2.6551 0.2603 17.6382 -8.9983 0.7831 8.9793 25.9491 -7.8112 1.4291 2.2316 -1.0656 0.9254 -4025.2301 -626.4788 -97.9542 128.7868 -22.4488 20.2891 1.4769 10.1944 -0.3735 -676.0263 -510.9400 -134.7959 -0.5316 2.4086 -5.9826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:6,14,12,8,10,7,13,9,11,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3CC3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s7;s1s2s8;s9;s5s10;s12s13;s6;s6;s8;s8;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290079 0.000000 6.365283 8.572296 0.000000 6.385629 8.307575 2.282296 0.000000 5.665881 7.761525 1.291840 1.292926 0.000000 2.881747 3.656523 6.200567 5.187238 5.067709 0.000000 2.475447 4.143764 4.812760 4.175063 3.781600 1.516588 0.000000 2.505006 2.472268 7.237526 6.465125 6.204848 1.547235 2.507205 0.000000 1.415659 3.582409 4.993589 4.988490 4.252179 2.521114 1.420794 2.827970 0.000000 3.736422 5.546169 3.648241 2.768540 2.489471 2.578284 1.406732 3.784276 2.424515 0.000000 1.441173 1.235672 7.429006 7.084914 6.570454 2.546626 2.924402 1.521609 2.485462 4.324262 0.000000 2.398607 4.680647 4.178752 4.801448 3.775333 3.842053 2.480810 4.202743 1.411364 2.837515 3.723853 0.000000 4.186653 6.297162 2.377478 2.378046 1.479374 3.857000 2.436320 4.879337 2.772816 1.412235 5.119425 2.423917 0.000000 3.693095 5.960712 2.774338 3.652296 2.493640 4.373108 2.858551 5.071515 2.430544 2.472829 4.904015 1.405240 1.413535 0.000000 3.916071 4.558500 6.337870 4.977281 5.115077 1.103336 2.170129 2.185927 3.410597 2.737626 3.495041 4.620414 4.127385 4.913341 0.000000 3.212846 3.779440 6.642812 5.598846 5.518362 1.108471 2.160899 2.183050 3.017488 3.114324 2.856282 4.303716 4.352193 4.852980 1.775727 0.000000 3.395757 2.619743 8.245543 7.310899 7.163218 2.211263 3.479190 1.101346 3.879494 4.697966 2.130345 5.270576 5.884110 6.144197 2.577541 2.509908 0.000000 2.914070 3.021042 7.163770 6.434867 6.168634 2.186156 2.803802 1.108361 3.080499 3.904417 2.135097 4.296944 4.902876 5.087531 2.496767 3.097084 1.783059 0.000000 4.650506 6.234562 3.962546 2.413515 2.679450 2.835726 2.185050 4.200228 3.431862 1.094031 5.017408 3.930941 2.166733 3.450198 2.582847 3.293698 4.956578 4.311635 0.000000 2.585168 4.732463 4.864365 5.786449 4.675730 4.686085 3.457118 4.789427 2.165078 3.930164 3.998595 1.093254 3.430399 2.186433 5.546519 5.095051 5.820487 4.870268 5.023852 0.000000 4.583879 6.866137 2.432272 3.977091 2.693554 5.465582 3.950627 6.128830 3.435150 3.452038 5.872315 2.187773 2.171833 1.092560 5.984705 5.923676 7.209628 6.097357 4.333070 2.553996 0.000000 2.0304128 0.3584776 0.3082486 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4438 LenP2D= 15606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.56D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -701.497774159019 -701.615609517116 -0.117835358097 -701.748844171515 -0.133234654399 -700.781177245149 0.967666926366 -701.754037227720 -0.972859982571 -701.857180900450 -0.103143672730 -701.858345240803 -0.001164340353 -701.861142480085 -0.002797239282 -701.861314553102 -0.000172073017 -701.861330695397 -0.000016142295 -701.861331573995 -0.000000878598 -701.861211742142 0.000119831853 -701.861211654462 0.000000087680 -701.861211788105 -0.000000133644 -701.861211886474 -0.000000098369 -701.861211958416 -0.000000071942 -701.861211961246 -0.000000002829 -701.861211961448 -0.000000000203 -701.861211961458 -0.000000000010 -701.861211961455 0.000000000003 -701.861211961 20 6.997014976786e+02 -3.338264710281e+03 1.088273992449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00070368e+00 8.75232534e-01 -2.60988171e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004269564 -0.003448023 0.001458362 0.070660283 -0.012883203 0.007641034 -0.061032145 -0.075619568 -0.004937914 -0.023977053 0.094028903 0.004062877 0.068684145 -0.014873441 0.000679407 -0.001562727 0.013749101 0.005586539 0.000439075 -0.001559196 -0.000881962 0.007754474 0.017356665 -0.008324742 -0.013418593 -0.001759244 -0.002244788 -0.010684955 0.005324765 -0.000102222 -0.038674787 0.005447847 -0.005524247 0.001960206 -0.001444529 0.000134181 0.010814550 -0.001620022 0.000370077 -0.015122168 -0.007552440 -0.000615607 0.000504961 -0.003964534 0.001589753 0.001365470 -0.001286076 -0.002726142 -0.002748081 -0.007477501 -0.000191667 -0.001318407 -0.003214778 0.004251779 0.000058992 -0.001778420 -0.000237683 0.001191763 -0.000328105 -0.000065313 0.000835434 0.002901797 0.000078278 0.094028903 0.022601209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -701.880603937649 -701.880619421209 -0.000015483560 -701.880619199116 0.000000222092 -701.880619517747 -0.000000318630 -701.880619556372 -0.000000038625 -701.880619581366 -0.000000024994 -701.880619591671 -0.000000010306 -701.880619591818 -0.000000000147 -701.880619591857 -0.000000000039 -701.880619591866 -0.000000000008 -701.880619592 10 6.987972566575e+02 -3.311986025301e+03 1.075742449537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.845481 -18.806970 -18.806743 -18.795448 -14.218387 -10.065309 -10.012226 -9.987681 -9.964432 -9.954822 -9.954313 -9.954015 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1.423341 1.945611 1.678091 1.757010 1.369552 1.634131 1.708357 1.703308 1.718944 1.733825 1.470637 2.193695 1.545602 1.810780 1.878475 2.024875 2.074649 2.148211 2.231230 1.793585 1.941339 2.060555 2.301305 2.193384 2.069695 2.573048 1.984593 2.404181 2.547098 2.065303 2.767591 2.856490 2.540299 2.311431 2.392948 2.606802 2.391910 2.171437 2.415338 2.497571 2.404813 2.552931 2.621311 2.475782 2.521091 2.828196 2.734103 2.877735 2.760669 2.857972 2.833131 2.897822 2.810576 2.899632 2.929757 2.722413 2.840600 2.831970 2.651641 2.908079 2.708336 2.730517 3.987556 2.981618 4.832727 5.067497 5.429606 5.363427 57.408887 57.404541 57.412251 57.408311 57.402672 57.397481 57.381778 57.397656 57.385017 80.066723 105.851900 105.848264 105.841243 105.838301 6.987972566575D+02 PT1068.800S Sat Mar 3 15:06:04 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C H H H H H H H -0.224148 -0.119643 -0.184775 -0.188649 0.030764 -0.534978 0.422459 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0.64789 0.66736 0.67257 0.69971 0.71985 0.72332 0.73497 0.79267 0.79929 0.81084 0.83947 0.87138 0.87561 0.88966 0.90454 0.91717 0.94460 0.96688 0.99661 1.04016 1.07452 1.08407 1.12777 1.16039 1.18032 1.20901 1.28157 1.31780 1.36340 1.40779 1.53788 1.60521 1.71549 1.74485 22.23659 22.37900 22.49618 22.53436 22.55373 22.59885 22.62184 22.67416 22.74075 31.33727 41.44063 41.47905 41.51116 41.55080 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 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0.08000 -0.15816 0.26619 0.56343 -0.47923 -1.69475 1.29339 0.77657 -0.61454 -0.78498 0.57507 1.09389 -0.67747 0.47007 0.40526 0.39406 0.41659 0.95838 -0.09855 -0.16953 -0.64425 -0.24851 -0.03234 0.30521 0.72565 0.40197 -0.92872 -0.65684 2.85241 -0.33510 -1.43351 -0.62487 0.52166 0.33819 -0.75390 0.02832 -0.27836 0.16082 -0.30068 -0.45184 -0.01191 -1.27192 0.80815 0.45490 0.40049 1.16793 0.24981 0.26986 -1.23427 1.43033 1.50229 -0.44429 0.10114 -1.36869 -2.40949 1.24638 1.19364 -0.19697 -0.21681 -3.09287 -0.20099 -0.31935 -0.42408 -0.04228 -0.12880 -0.01672 -0.15063 -0.00528 -0.08517 -0.01061 -0.06796 0.00893 -0.05359 -0.06712 0.00947 -0.04948 -0.03397 0.01425 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85925 0.95353 0.89725 0.98384 1.20230 1.23554 0.15016 0.36326 0.46126 1.13257 0.85909 0.98498 0.84458 1.08274 1.27579 1.00937 0.21733 0.39274 0.35264 1.13276 0.85882 0.99164 0.93006 1.17067 1.07490 1.03948 0.34334 0.29317 0.37054 1.13276 0.85883 0.99127 0.92913 1.33994 0.90323 1.04280 0.43630 0.20134 0.37317 1.15966 0.83047 0.89418 0.64802 1.00222 0.94476 0.96199 0.17106 0.05611 0.31323 1.17422 0.81424 0.71974 0.67002 0.85907 0.90574 0.92383 0.09444 0.17131 0.20230 1.17433 0.81399 0.75094 0.37761 0.92215 0.89374 0.79002 -0.15949 -0.21523 0.22661 1.17422 0.81425 0.72587 0.65067 0.91545 0.86219 0.91786 0.12046 0.14032 0.18540 1.17445 0.81384 0.77278 0.37452 0.76335 0.95720 0.81106 -0.01037 -0.02725 0.19403 1.17435 0.81397 0.75022 0.61208 0.91750 0.95615 0.75093 0.16446 0.21303 0.21094 1.17469 0.81394 0.80661 0.26931 0.82711 0.85737 0.73122 0.04393 0.15158 0.14865 1.17434 0.81408 0.75093 0.56214 0.91294 0.94442 0.77183 0.01517 0.14161 0.23480 1.17437 0.81399 0.76659 0.35694 0.78019 0.94734 0.85260 -0.07224 -0.25023 0.22527 1.17438 0.81405 0.75518 0.57905 0.94361 0.92863 0.74097 0.12373 0.09280 0.21107 0.51079 0.23633 0.50722 0.24272 0.50714 0.22904 0.50369 0.23520 0.50568 0.19730 0.50809 0.21670 0.50550 0.19965 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C H H H H H H H -0.238778 -0.151829 -0.205382 -0.208768 0.018305 -0.534909 0.425318 -0.506690 0.176394 -0.563632 0.175587 -0.322258 0.405169 -0.363469 0.252880 0.250056 0.263820 0.261117 0.297019 0.275201 0.294850 0.00000 9.50696425e-01 7.73628138e-01 -2.37506999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4164 1.9664 -0.6037 3.1734 -117.5164 -73.4710 -78.1607 13.5304 -2.7858 0.5318 -27.8004 16.2450 11.5554 13.5304 -2.7858 0.5318 14.0022 -11.3861 0.9098 8.6320 22.7282 -5.1396 1.5265 1.5280 -0.7380 1.0815 -4229.4143 -630.6409 -102.3814 126.7453 -34.0291 17.3483 2.9532 1.9922 0.7555 -694.0071 -533.4278 -137.4745 0.9910 -1.3035 -6.7785 0 -701.8806196 3.547E-9 5.32E-5 -20.6689108,12.0777883,8.5911225,10.0595396,-2.0711574,0.3953433 C01 [X(C9H7N1O4)] 0.9506964 0.7736281 -0.237507 @ -0.000105375 0.000041158 0.000060336 0.000088573 -0.000049842 0.000004369 0.000010819 0.000065859 0.000010384 -0.000006757 -0.000038561 -0.000000024 -0.000207527 0.000052223 -0.000014920 -0.000026516 -0.000017174 0.000000134 -0.000071503 0.000074404 0.000045873 0.000033742 0.000008500 -0.000047889 0.000084095 -0.000136866 -0.000028111 0.000012779 0.000011664 -0.000023356 -0.000007054 0.000025805 -0.000020515 0.000046320 0.000018937 -0.000006012 0.000183699 -0.000080686 0.000000746 -0.000070054 0.000057348 0.000010520 0.000014175 0.000002525 0.000009292 0.000025425 -0.000019233 -0.000012786 0.000003189 -0.000011347 -0.000003334 -0.000000810 -0.000005299 0.000006356 0.000012803 -0.000006906 0.000000246 -0.000020193 -0.000002039 0.000004258 0.000000170 0.000009530 0.000004434 186.10059999999993 AuxInfo=1/0/N:6,14,12,8,10,7,13,9,11,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3CC3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s7;s1s2s8;s9;s5s10;s12s13;s6;s6;s8;s8;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000266739 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:6,14,12,8,10,7,13,9,11,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3CC3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s7;s1s2s8;s9;s5s10;s12s13;s6;s6;s8;s8;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11761.inp" -scrdir="/scratch/" chk=000266739-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 000266739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000203 0.000054 0.007538 0.002417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.389862e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.5656795123 154 364 154 50 50 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 21 21 21 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 0 186.10059999999993 AuxInfo=1/0/N:6,14,12,8,10,7,13,9,11,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3CC3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s7;s1s2s8;s9;s5s10;s12s13;s6;s6;s8;s8;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290080 0.000000 6.365283 8.572296 0.000000 6.385629 8.307575 2.282296 0.000000 5.665881 7.761525 1.291840 1.292925 0.000000 2.881747 3.656523 6.200567 5.187237 5.067709 0.000000 2.475447 4.143764 4.812760 4.175062 3.781600 1.516588 0.000000 2.505007 2.472268 7.237526 6.465125 6.204848 1.547236 2.507205 0.000000 1.415659 3.582409 4.993589 4.988489 4.252179 2.521113 1.420794 2.827970 0.000000 3.736421 5.546169 3.648241 2.768540 2.489472 2.578284 1.406732 3.784276 2.424514 0.000000 1.441174 1.235671 7.429006 7.084914 6.570454 2.546627 2.924403 1.521609 2.485463 4.324262 0.000000 2.398607 4.680648 4.178751 4.801447 3.775333 3.842053 2.480810 4.202743 1.411365 2.837515 3.723854 0.000000 4.186653 6.297162 2.377478 2.378046 1.479374 3.857000 2.436319 4.879337 2.772816 1.412236 5.119425 2.423917 0.000000 3.693095 5.960712 2.774337 3.652296 2.493640 4.373108 2.858551 5.071515 2.430545 2.472830 4.904016 1.405240 1.413535 0.000000 3.916072 4.558500 6.337870 4.977281 5.115078 1.103336 2.170130 2.185927 3.410597 2.737625 3.495041 4.620415 4.127385 4.913341 0.000000 3.212846 3.779440 6.642812 5.598846 5.518362 1.108471 2.160899 2.183051 3.017487 3.114323 2.856283 4.303716 4.352193 4.852980 1.775727 0.000000 3.395758 2.619743 8.245543 7.310899 7.163218 2.211264 3.479190 1.101346 3.879494 4.697965 2.130345 5.270576 5.884110 6.144198 2.577541 2.509908 0.000000 2.914071 3.021042 7.163771 6.434868 6.168634 2.186157 2.803803 1.108361 3.080500 3.904417 2.135097 4.296945 4.902877 5.087532 2.496768 3.097085 1.783059 0.000000 4.650506 6.234562 3.962546 2.413515 2.679450 2.835725 2.185050 4.200228 3.431861 1.094031 5.017408 3.930940 2.166733 3.450198 2.582848 3.293697 4.956577 4.311635 0.000000 2.585167 4.732463 4.864365 5.786449 4.675730 4.686084 3.457118 4.789427 2.165078 3.930163 3.998595 1.093254 3.430399 2.186433 5.546519 5.095051 5.820487 4.870268 5.023851 0.000000 4.583879 6.866137 2.432271 3.977091 2.693554 5.465582 3.950627 6.128830 3.435151 3.452039 5.872315 2.187773 2.171833 1.092560 5.984706 5.923677 7.209629 6.097357 4.333070 2.553996 0.000000 C9H7NO4 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 0 186.10059999999993 AuxInfo=1/0/N:6,14,12,8,10,7,13,9,11,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3CC3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s7;s1s2s8;s9;s5s10;s12s13;s6;s6;s8;s8;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0304126 0.3584776 0.3082486 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= 4851 NPrTT= 25515 LenC2= 4438 LenP2D= 15606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.56D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -701.495697000573 -701.488598839804 0.007098160768 -698.934347438875 2.554251400930 -701.590963624201 -2.656616185327 -701.840912397865 -0.249948773663 -701.858442595218 -0.017530197353 -701.867228976473 -0.008786381255 -701.878923412571 -0.011694436099 -701.880263614256 -0.001340201684 -701.880462665195 -0.000199050939 -701.880550490471 -0.000087825277 -701.880605044726 -0.000054554255 -701.880659855395 -0.000054810669 -701.880672983307 -0.000013127912 -701.880625776563 0.000047206744 -701.880625567937 0.000000208625 -701.880625914518 -0.000000346580 -701.880625873443 0.000000041075 -701.880626035465 -0.000000162022 -701.880626045072 -0.000000009607 -701.880626045810 -0.000000000738 -701.880626045819 -0.000000000009 -701.880626045825 -0.000000000005 -701.880626046 23 6.987972218642e+02 -3.311985909509e+03 1.075742382087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 6.12D+02 1.97D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 4.63D+02 5.05D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 1.08D+00 1.14D-01. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 1.08D-03 3.94D-03. 53 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 2.14D-07 6.30D-05. 13 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 2.29D-11 9.78D-07. 2 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 3.62D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.646 -0.903 119.204 2.288 -1.835 54.592 403.548 5.089 301.205 12.070 -7.882 85.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT860.100S Sat Mar 3 15:09:44 2018 -18.84548 -18.80697 -18.80674 -18.79545 -14.21839 -10.06531 -10.01223 -9.98768 -9.96443 -9.95482 -9.95431 -9.95402 -9.95138 -9.94969 -1.11606 -1.04363 -0.98093 -0.96063 -0.83626 -0.78113 -0.75438 -0.72075 -0.66754 -0.63843 -0.60107 -0.58188 -0.52964 -0.50737 -0.49048 -0.47868 -0.47589 -0.46126 -0.44342 -0.43379 -0.41864 -0.41559 -0.41056 -0.40242 -0.38858 -0.37609 -0.35626 -0.34893 -0.33190 -0.31885 -0.27697 -0.26710 -0.26400 -0.25957 -0.24980 -0.24517 -0.14599 -0.08870 -0.07938 -0.05055 0.02387 0.04913 0.06076 0.07274 0.08602 0.09799 0.10542 0.11890 0.12465 0.12915 0.13752 0.14047 0.15762 0.16337 0.17452 0.18253 0.20473 0.21046 0.23108 0.23216 0.24804 0.25274 0.26397 0.28008 0.29484 0.30535 0.30749 0.30887 0.31984 0.32731 0.33734 0.34504 0.35004 0.36184 0.37288 0.37693 0.39655 0.39883 0.42232 0.43064 0.46677 0.47787 0.48125 0.49173 0.51443 0.51947 0.53160 0.54820 0.57284 0.59083 0.60335 0.62338 0.64789 0.66736 0.67257 0.69970 0.71985 0.72332 0.73497 0.79267 0.79929 0.81084 0.83946 0.87138 0.87560 0.88966 0.90454 0.91717 0.94460 0.96688 0.99661 1.04016 1.07452 1.08407 1.12777 1.16038 1.18032 1.20901 1.28157 1.31780 1.36340 1.40779 1.53788 1.60521 1.71549 1.74484 22.23659 22.37900 22.49618 22.53436 22.55373 22.59885 22.62183 22.67416 22.74075 31.33727 41.44063 41.47905 41.51116 41.55080 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 O O O O N C C C C C C C C C H H H H H H H -0.238780 -0.151828 -0.205381 -0.208765 0.018303 -0.534917 0.425281 -0.506675 0.176413 -0.563623 0.175588 -0.322252 0.405173 -0.363480 0.252882 0.250059 0.263817 0.261113 0.297016 0.275201 0.294855 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 O O O O N C C C C C C C C C -0.238780 -0.151828 -0.205381 -0.208765 0.018303 -0.031975 0.425281 0.018254 0.176413 -0.266607 0.175588 -0.047051 0.405173 -0.068625 0.00000 -9.56597946e-01 7.67335547e-01 2.34231949e-01 1.98646172e+02 -9.03213827e-01 1.19204191e+02 2.28754041e+00 -1.83490411e+00 5.45922358e+01 -0.0010 -0.0007 -0.0007 3.8368 8.4209 13.2448 56.0264 61.4325 125.7144 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 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