Gaussian 09 GINC-KIMIK2030 CBGUSER 000283879 EM64L-G09RevD.01 26-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 136.1064 0 1 AuxInfo=1/0/N:4,5,11,9,10,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23O1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15384.inp" -scrdir="/scratch/" chk=000283879.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 000283879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 6 3 4 5 6 7 8 12 13 14 15 16 17 18 9 19 10 20 11 21 11 22 23 1.2081 1.5222 1.5329 1.5367 1.547 1.4063 1.401 1.0946 1.0972 1.0984 1.0971 1.0978 1.0956 1.1015 1.3961 1.0898 1.399 1.0887 1.399 1.0892 1.3969 1.089 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 1 1 2 3 3 9 3 3 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 2 18 18 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 108.9421 113.3514 108.5258 110.4512 110.5686 104.9333 119.0318 121.8924 119.0568 111.5733 111.5213 110.9853 107.6871 108.3008 106.5584 111.2022 111.2011 112.1808 106.488 107.526 107.9833 123.1532 122.0095 114.8268 120.447 120.2982 119.2504 120.3585 120.5212 119.1192 120.2036 119.8367 119.9594 120.3322 119.6957 119.972 119.595 120.1537 120.2509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 3 3 19 19 3 3 20 20 7 7 21 21 8 8 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 18 1 18 1 18 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 77.3831 -101.0154 -159.2127 22.3888 -43.0644 138.5371 65.2428 -55.2285 -173.8729 -59.8734 179.6553 61.0109 -175.5755 63.9532 -54.6912 -66.8757 174.6351 53.5866 55.6962 -62.793 176.1585 174.8743 56.3851 -64.6634 132.2095 -48.9453 12.7762 -168.3786 -106.3231 72.5221 -179.3705 -0.1399 -0.926 178.3046 179.2446 -0.3624 0.8464 -178.7605 0.354 -179.8268 -178.8846 0.9346 -0.1966 179.907 179.4159 -0.4806 0.3065 -179.9273 -179.5125 0.2537 -0.3858 179.8483 179.5104 -0.2556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3947 LenP2D= 14179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.76D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00298 0.00323 0.00408 0.01416 0.02056 0.02066 0.02086 0.02106 0.02114 0.02118 0.02120 0.02128 0.03937 0.04515 0.05362 0.05458 0.05534 0.05610 0.05617 0.06873 0.13960 0.14871 0.15640 0.15999 0.16000 0.16000 0.16000 0.16004 0.16004 0.16036 0.16058 0.16133 0.16349 0.16444 0.21935 0.21998 0.22386 0.23194 0.24235 0.26782 0.28337 0.29449 0.32547 0.33696 0.33875 0.33933 0.34044 0.34092 0.34218 0.34503 0.34893 0.34919 0.34983 0.35119 0.35685 0.41515 0.42221 0.45727 0.45840 0.45993 0.47616 0.89360 RFO step: Lambda=-1.18143134D-07. 1 2 3 0.00169622 0.00000133 0.00000000 0.00000112 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.36633 2.92614 2.92825 2.93650 2.91472 2.68889 2.67868 2.08677 2.08343 2.08704 2.08762 2.08732 2.08949 2.12039 2.66572 2.07282 2.67297 2.06795 2.67322 2.07066 2.66902 2.07118 2.07045 1.93452 1.96895 1.84945 1.92248 1.93430 1.85131 2.07212 2.14728 2.06376 1.92047 1.94474 1.92780 1.89339 1.90220 1.87400 1.92912 1.92010 1.95734 1.87792 1.88954 1.88750 2.19050 2.11188 1.98081 2.11288 2.08735 2.08295 2.10830 2.09919 2.07568 2.09669 2.09073 2.09576 2.10130 2.08794 2.09394 2.08334 2.10001 2.09982 1.11250 -2.02259 -3.00553 0.14257 -0.98722 2.16088 1.09096 -1.00990 -3.09129 -1.10050 3.08183 1.00044 3.13941 1.03855 -1.04284 -1.11923 3.09254 0.99107 1.05254 -1.01888 -3.12035 -3.13642 1.07535 -1.02612 2.04058 -1.10017 -0.05928 3.08315 -2.14578 0.99665 -3.12598 0.01696 0.00943 -3.13083 3.12066 -0.01552 -0.01446 3.13255 0.00051 -3.13960 3.14077 0.00066 0.00965 -3.13371 -3.13729 0.00254 -0.00560 3.13959 3.13450 -0.00349 0.00059 3.13858 -3.13923 -0.00124 0.00012 0.00003 0.00000 -0.00007 0.00006 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00005 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00004 0.00003 -0.00016 0.00009 0.00002 0.00002 0.00002 0.00006 0.00004 0.00000 0.00002 0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00010 -0.00003 0.00000 -0.00007 -0.00001 0.00003 -0.00004 0.00000 0.00013 0.00012 0.00000 -0.00005 -0.00011 -0.00010 0.00003 0.00000 0.00006 -0.00001 -0.00003 -0.00005 -0.00022 0.00026 -0.00004 0.00000 0.00006 -0.00005 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00141 0.00126 0.00149 0.00133 0.00151 0.00136 0.00021 0.00011 0.00016 0.00008 -0.00002 0.00003 0.00014 0.00003 0.00008 0.00010 0.00010 0.00013 0.00018 0.00018 0.00020 0.00009 0.00009 0.00011 0.00125 0.00078 0.00130 0.00083 0.00135 0.00087 -0.00001 -0.00015 0.00013 -0.00001 0.00013 0.00024 -0.00002 0.00009 -0.00017 -0.00010 -0.00004 0.00003 -0.00005 -0.00008 -0.00015 -0.00018 0.00010 0.00018 0.00003 0.00011 0.00001 -0.00007 0.00004 -0.00004 0.00017 0.00012 -0.00010 -0.00026 0.00034 -0.00014 0.00009 0.00002 -0.00006 -0.00003 0.00008 0.00005 0.00001 0.00013 0.00007 0.00007 -0.00006 0.00002 -0.00004 0.00000 0.00007 0.00001 0.00001 0.00009 0.00006 -0.00033 0.00045 -0.00014 -0.00019 0.00020 -0.00014 -0.00006 -0.00009 -0.00024 -0.00003 0.00005 0.00008 0.00025 0.00013 0.00029 0.00002 -0.00016 -0.00012 -0.00017 0.00018 -0.00006 -0.00013 0.00004 -0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00058 0.00038 0.00129 0.00108 0.00090 0.00069 -0.00002 0.00013 -0.00001 -0.00050 -0.00035 -0.00048 -0.00046 -0.00031 -0.00044 0.00119 0.00113 0.00114 0.00170 0.00164 0.00164 0.00167 0.00161 0.00161 -0.00284 -0.00231 -0.00267 -0.00214 -0.00302 -0.00250 -0.00013 0.00016 0.00006 0.00035 -0.00010 -0.00007 -0.00030 -0.00028 0.00022 0.00014 -0.00007 -0.00014 0.00025 0.00033 0.00023 0.00031 -0.00026 -0.00016 -0.00019 -0.00008 0.00003 -0.00008 -0.00005 -0.00016 -0.00001 0.00015 -0.00007 -0.00042 0.00042 -0.00013 0.00011 0.00004 -0.00001 0.00002 0.00008 0.00007 0.00004 0.00018 0.00006 0.00006 -0.00005 0.00001 -0.00002 0.00001 0.00007 0.00001 0.00002 0.00009 0.00016 -0.00035 0.00045 -0.00021 -0.00020 0.00023 -0.00018 -0.00005 0.00004 -0.00012 -0.00003 0.00000 -0.00004 0.00014 0.00015 0.00028 0.00008 -0.00018 -0.00015 -0.00022 -0.00003 0.00020 -0.00017 0.00004 0.00005 -0.00008 0.00005 -0.00001 -0.00005 0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00199 0.00164 0.00277 0.00242 0.00241 0.00205 0.00019 0.00024 0.00015 -0.00041 -0.00037 -0.00045 -0.00032 -0.00028 -0.00036 0.00129 0.00124 0.00126 0.00187 0.00182 0.00184 0.00175 0.00170 0.00172 -0.00158 -0.00154 -0.00136 -0.00132 -0.00167 -0.00163 -0.00014 0.00001 0.00019 0.00035 0.00004 0.00016 -0.00032 -0.00019 0.00004 0.00004 -0.00011 -0.00011 0.00020 0.00026 0.00008 0.00013 -0.00016 0.00002 -0.00016 0.00002 0.00004 -0.00014 -0.00001 -0.00019 2.36632 2.92630 2.92818 2.93608 2.91515 2.68876 2.67879 2.08681 2.08342 2.08706 2.08771 2.08740 2.08953 2.12057 2.66578 2.07288 2.67292 2.06796 2.67320 2.07068 2.66909 2.07119 2.07046 1.93461 1.96911 1.84910 1.92293 1.93409 1.85111 2.07236 2.14710 2.06371 1.92052 1.94462 1.92777 1.89339 1.90216 1.87415 1.92927 1.92038 1.95743 1.87774 1.88939 1.88729 2.19046 2.11208 1.98064 2.11292 2.08739 2.08287 2.10836 2.09918 2.07564 2.09671 2.09069 2.09579 2.10127 2.08793 2.09398 2.08332 2.09999 2.09986 1.11449 -2.02095 -3.00276 0.14499 -0.98481 2.16293 1.09115 -1.00966 -3.09113 -1.10091 3.08146 0.99999 3.13909 1.03827 -1.04320 -1.11793 3.09378 0.99233 1.05441 -1.01706 -3.11851 -3.13467 1.07704 -1.02440 2.03899 -1.10171 -0.06065 3.08183 -2.14746 0.99502 -3.12612 0.01696 0.00962 -3.13048 3.12070 -0.01536 -0.01477 3.13236 0.00056 -3.13955 3.14066 0.00055 0.00985 -3.13346 -3.13721 0.00267 -0.00576 3.13961 3.13434 -0.00347 0.00063 3.13844 -3.13924 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000022 0.005606 0.001696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.103026e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 6 3 4 5 6 7 8 12 13 14 15 16 17 18 9 19 10 20 11 21 11 22 23 1.2522 1.5484 1.5496 1.5539 1.5424 1.4229 1.4175 1.1043 1.1025 1.1044 1.1047 1.1046 1.1057 1.1221 1.4106 1.0969 1.4145 1.0943 1.4146 1.0957 1.4124 1.096 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 1 1 2 3 3 9 3 3 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 2 18 18 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 110.8396 112.8124 105.9656 110.1497 110.8272 106.0721 118.7239 123.0302 118.2449 110.0351 111.4251 110.455 108.4831 108.9881 107.3725 110.5303 110.0134 112.1476 107.5968 108.2626 108.146 125.5063 121.0019 113.4919 121.0594 119.5962 119.3444 120.7968 120.2746 118.9279 120.1318 119.7898 120.0784 120.3957 119.6301 119.9741 119.3667 120.322 120.311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 3 3 19 19 3 3 20 20 7 7 21 21 8 8 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 18 1 18 1 18 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 63.7416 -115.8857 -172.2043 8.1684 -56.5636 123.8091 62.5076 -57.8629 -177.1177 -63.0539 176.5756 57.3208 179.875 59.5045 -59.7504 -64.127 177.1896 56.7843 60.3059 -58.3775 -178.7828 -179.7038 61.6127 -58.7926 116.9165 -63.0353 -3.3967 176.6514 -122.9444 57.1037 -179.1052 0.9715 0.5401 -179.3832 178.8008 -0.8893 -0.8282 179.4818 0.0294 -179.8856 179.9529 0.0379 0.5526 -179.5486 -179.7532 0.1456 -0.3209 179.8854 179.5938 -0.1999 0.0337 179.8274 -179.8648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 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0.37486 0.11105 -0.11556 -0.56655 -0.01063 -0.38953 -0.21720 -0.01582 0.08749 0.02177 0.43439 -0.59813 -0.10056 0.43548 -0.15225 -0.57345 0.88855 0.04611 -0.48992 -0.39663 0.27281 0.09044 -0.51762 0.52949 0.19742 0.85176 0.47870 1.57064 0.87643 -2.06277 0.07351 -0.75569 0.27704 0.32919 1.12294 -0.17726 -0.39190 0.28920 -0.02989 -0.15178 0.02614 -0.43119 -0.01778 -0.20256 0.18411 -0.09062 -3.76062 1.10069 0.56588 0.12669 0.53813 -0.20370 -0.08759 -0.06010 0.00797 0.44791 -0.29475 0.70984 0.53888 0.01074 0.15201 0.92566 0.43340 -0.19169 -0.87288 -1.04515 0.91127 0.30455 -1.84935 0.71281 2.22439 2.04405 0.91559 -1.00807 -1.35827 -2.17969 0.00088 -0.09718 0.03481 -0.11145 -0.01749 -0.06564 -0.00349 0.00508 0.01956 -0.08302 -0.03311 0.00592 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S 1.13248 0.85918 0.97940 0.83229 1.03638 1.24087 1.11711 0.24162 0.37791 0.32496 1.17430 0.81388 0.72856 0.51510 0.87094 0.86579 0.87484 0.02522 0.01509 -0.00668 1.17438 0.81390 0.75436 0.39989 0.90234 0.87961 0.81193 -0.15328 -0.10803 0.08468 1.17422 0.81427 0.72564 0.70161 0.92994 0.92055 0.87219 0.21263 0.22652 0.14528 1.17421 0.81426 0.72356 0.71476 0.92997 0.90215 0.89346 0.24953 0.19733 0.16388 1.17465 0.81377 0.79972 0.49067 0.78694 0.88265 0.81667 0.11429 0.13431 0.14782 1.17434 0.81401 0.75139 0.53846 0.93541 0.88322 0.81633 0.08339 0.17662 0.21834 1.17434 0.81400 0.75067 0.54873 0.92725 0.89105 0.81707 0.03298 0.21407 0.23128 1.17438 0.81409 0.75513 0.52062 0.92663 0.88715 0.80839 0.00070 0.15371 0.20750 1.17438 0.81409 0.75504 0.51840 0.93119 0.88474 0.80549 0.05647 0.11685 0.18861 1.17438 0.81414 0.75536 0.52330 0.94434 0.87314 0.80509 0.14279 0.04895 0.16368 0.51380 0.26731 0.51370 0.25102 0.51089 0.25255 0.51353 0.26139 0.51267 0.24533 0.51354 0.25672 0.51793 0.29192 0.51950 0.23382 0.52070 0.24143 0.51927 0.24920 0.51958 0.25061 0.51934 0.24605 1.9972 1.6206 -1.0320 2.7713 -69.9041 -65.0818 -65.0077 -6.5312 2.7735 -2.7427 -3.2395 1.5827 1.6568 -6.5312 2.7735 -2.7427 83.5185 -1.5400 33.2911 23.6002 20.5128 5.2538 4.2337 -4.5959 9.5153 -8.7604 -1625.7888 -490.7090 -339.5694 -99.2836 -14.7954 -42.4116 52.5921 -28.9196 65.0292 -382.6668 -328.5456 -129.2549 8.7976 -7.8991 -3.5073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:4,5,11,9,10,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23O1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488079 0.000000 3.448995 1.548447 0.000000 2.853966 1.549563 2.550693 0.000000 3.494792 1.553927 2.584222 2.544556 0.000000 1.252208 1.542406 2.467909 2.545533 2.474023 0.000000 3.574845 2.557358 1.422898 3.131039 3.896948 2.962100 0.000000 4.739311 2.607641 1.417495 3.641803 2.939621 3.620699 2.437815 0.000000 4.903416 3.868549 2.466914 4.433966 5.047839 4.283470 1.410637 2.821812 0.000000 5.810519 3.902576 2.462344 4.807839 4.352097 4.765584 2.815392 1.414474 2.440397 0.000000 5.885830 4.402453 2.854870 5.137161 5.237552 5.040636 2.448357 2.452996 1.414607 1.412384 0.000000 3.947148 2.189296 2.815774 1.104271 2.810696 3.503961 3.504151 3.574549 4.613968 4.665492 5.108042 0.000000 2.792715 2.205620 2.798788 1.102501 3.515479 2.807739 2.837901 4.058730 4.092973 5.016826 5.038184 1.790769 0.000000 2.822914 2.194772 3.512592 1.104415 2.770148 2.795699 4.127427 4.572065 5.477030 5.819876 6.205528 1.797992 1.778304 0.000000 4.443187 2.199812 2.877346 2.796749 1.104722 3.455834 4.249036 2.874887 5.257599 4.224000 5.253190 2.610319 3.826585 3.116761 0.000000 3.453012 2.193081 3.533581 2.773087 1.104565 2.715862 4.727800 4.036753 5.978943 5.450250 6.286267 3.154669 3.777583 2.539612 1.782771 0.000000 3.878984 2.220988 2.845228 3.523755 1.105712 2.724324 4.161121 2.895294 5.166983 4.216266 5.196221 3.831705 4.389424 3.793096 1.791252 1.789806 0.000000 2.067471 2.240044 2.778674 3.547827 2.734101 1.122061 3.331890 3.628209 4.455017 4.684461 5.035769 4.397922 3.865687 3.824228 3.765275 3.069044 2.509561 0.000000 2.990212 2.738851 2.183915 2.995931 4.253982 2.771501 1.096892 3.434597 2.170166 3.912241 3.437619 3.598351 2.393011 3.854195 4.745338 4.886679 4.636863 3.347650 0.000000 5.131072 2.835343 2.184228 3.903152 2.551534 3.938140 3.437534 1.094312 3.915942 2.166955 3.435446 3.729743 4.563506 4.677171 2.265311 3.632804 2.376380 3.869405 4.350727 0.000000 5.372008 4.731206 3.455388 5.137672 6.022203 4.959921 2.174036 3.917522 1.095749 3.435821 2.180711 5.372731 4.594703 6.145181 6.279698 6.894273 6.168783 5.163001 2.492573 5.011668 0.000000 6.795726 4.781441 3.450189 5.704731 4.963157 5.690984 3.911393 2.175986 3.435735 1.096019 2.177814 5.450269 6.007516 6.682647 4.689116 6.065065 4.710477 5.515187 5.008253 2.485678 4.345037 0.000000 6.907432 5.498004 3.950501 6.192588 6.302426 6.095676 3.442510 3.446601 2.183226 2.181105 1.095633 6.114262 6.037266 7.271798 6.271195 7.363104 6.211380 6.038639 4.342636 4.338309 2.516922 2.512926 0.000000 1.9930767 0.7758055 0.6555180 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3948 LenP2D= 14140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.90D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.612425756910 -462.648220065061 -0.035794308151 -462.783008626600 -0.134788561540 -462.296790783474 0.486217843126 -462.790959513570 -0.494168730096 -462.843191401576 -0.052231888006 -462.843217418025 -0.000026016449 -462.843257348092 -0.000039930067 -462.843261541026 -0.000004192934 -462.843237261656 0.000024279370 -462.843237399180 -0.000000137524 -462.843237407153 -0.000000007973 -462.843237471426 -0.000000064273 -462.843237482202 -0.000000010776 -462.843237482285 -0.000000000083 -462.843237482307 -0.000000000022 -462.843237482311 -0.000000000004 -462.843237482 17 4.609980413335e+02 -2.249765740340e+03 7.393992905661e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.85765175e-01 6.37593417e-01 -4.06004781e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.053421041 -0.030036287 0.031572095 0.000450937 -0.003674682 0.000562291 -0.008584967 0.000488331 -0.004484918 -0.008178722 -0.001051213 0.006261261 -0.002279002 0.004550204 -0.004658007 0.042293176 0.032466459 -0.016964803 -0.002147984 -0.003694913 0.002541403 0.000014239 0.005509469 -0.003767877 0.004074955 -0.008140772 0.005751942 0.005455615 0.007871724 -0.004160229 0.010123960 -0.001613948 0.001160181 0.003549087 0.005786107 -0.000899606 0.002008330 -0.003039986 0.002873184 -0.004338185 0.000141437 -0.000808518 0.001878594 0.004655735 0.001393729 -0.004692770 -0.001125631 0.000800818 0.002469187 -0.002488716 -0.005732945 0.006417018 -0.004770014 -0.011142373 -0.003823917 -0.003361750 0.001706993 -0.001444496 0.002466953 -0.002727737 0.001850064 -0.003598517 0.002252889 0.003081980 0.003236398 -0.001878872 0.005243940 -0.000576386 0.000349099 0.053421041 0.011443968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.849785084420 -462.849814738265 -0.000029653846 -462.849809311480 0.000005426785 -462.849815680102 -0.000006368621 -462.849815821042 -0.000000140940 -462.849815831283 -0.000000010241 -462.849815831696 -0.000000000413 -462.849815831742 -0.000000000045 -462.849815831737 0.000000000005 -462.849815832 9 4.604146786284e+02 -2.236700717267e+03 7.332298706675e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.769638 -9.987757 -9.934282 -9.925483 -9.913157 -9.912408 -9.912054 -9.911936 -9.910339 -9.902351 -9.887719 -0.961447 -0.789498 -0.745777 -0.681394 -0.670497 -0.628754 -0.593284 -0.550486 -0.542897 -0.492441 -0.467242 -0.432423 -0.414807 -0.402013 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41.518243 29.117132 15.955330 15.957956 15.955647 15.955586 15.955450 15.956236 15.954703 15.954551 15.956305 15.956485 2.681348 1.465810 1.460221 1.589749 1.601401 1.346031 1.480329 1.471989 1.553458 1.299161 1.088616 1.228359 1.290738 1.254801 1.171882 1.878332 1.190535 1.296077 1.265950 1.234144 1.372845 1.451638 1.139634 1.263557 1.435301 1.468030 1.150596 1.289983 2.111444 1.990540 1.385427 1.525778 1.227867 1.505349 1.112527 1.210759 1.287697 1.147702 1.126434 1.165331 1.124345 1.125218 1.389947 1.318033 1.252513 1.171041 1.027166 1.183819 1.060355 1.445108 1.276803 1.138674 1.487729 1.323469 1.311225 1.445131 1.593622 1.570626 1.520520 1.565239 1.571034 1.281242 1.754638 1.861992 1.872245 1.887114 1.868089 1.828233 2.021898 1.889040 1.923549 1.947654 2.184812 1.834543 1.870543 1.937140 2.042775 2.408379 2.482810 2.172072 2.134803 2.649388 2.663933 2.071993 1.960983 2.707304 2.550969 2.620702 2.480286 2.600281 3.032387 2.888931 3.045668 2.930737 2.915698 3.006645 2.987822 3.063700 2.750901 2.670742 2.664387 2.644971 2.622101 2.617087 2.599735 2.674856 2.612249 2.954481 2.707122 3.052648 2.933804 5.029599 57.408507 57.400923 57.408365 57.405553 57.400821 57.395993 57.399210 57.394578 57.390247 57.381954 105.844949 4.604146786284D+02 PT935.700S 2018-03-26T21:33:35.000+02:00 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 O C C C C C C C C C C H H H H H H H H H H H H -0.142210 0.122952 0.440222 -0.722849 -0.763128 -0.161488 -0.391507 -0.401439 -0.248317 -0.245261 -0.245178 0.218892 0.235279 0.236567 0.225076 0.242000 0.229734 0.190149 0.246674 0.237878 0.231534 0.229806 0.234611 0.00000 -9.91241 -9.91205 -9.91194 -9.91034 -9.90235 -9.88772 -0.96145 -0.78950 -0.74578 -0.68139 -0.67050 -0.62875 -0.59328 -0.55049 -0.54290 -0.49244 -0.46724 -0.43242 -0.41481 -0.40201 -0.40092 -0.38762 -0.38015 -0.35561 -0.35106 -0.33930 -0.33579 -0.32552 -0.32166 -0.31680 -0.29686 -0.29469 -0.23291 -0.23028 -0.20433 -0.07865 -0.04622 -0.03807 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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 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 -18.76964 -9.98776 -9.93428 -9.92548 -9.91316 -9.91241 -9.91205 -9.91194 -9.91034 -9.90235 -9.88772 -0.96145 -0.78950 -0.74578 -0.68139 -0.67050 -0.62875 -0.59328 -0.55049 -0.54290 -0.49244 -0.46724 -0.43242 -0.41481 -0.40201 -0.40092 -0.38762 -0.38015 -0.35561 -0.35106 -0.33930 -0.33579 -0.32552 -0.32166 -0.31680 -0.29686 -0.29469 -0.23291 -0.23028 -0.20433 -0.07865 -0.04622 -0.03807 0.08103 0.08331 0.09254 0.10336 0.11085 0.11800 0.12811 0.13420 0.14108 0.14795 0.15935 0.16501 0.17349 0.18191 0.18858 0.20435 0.21056 0.21747 0.23510 0.24631 0.25670 0.26803 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S 1.13257 0.85912 0.98118 0.85839 0.98096 1.17838 1.19924 0.29749 0.34463 0.35181 1.17436 0.81389 0.72797 0.53103 0.85633 0.85827 0.87293 0.04603 0.01571 0.01132 1.17443 0.81394 0.75288 0.42481 0.88600 0.85150 0.83099 -0.15463 -0.03009 0.01207 1.17425 0.81430 0.72551 0.70339 0.91808 0.92243 0.86588 0.20147 0.22780 0.14483 1.17424 0.81428 0.72238 0.72338 0.92378 0.89230 0.89139 0.24793 0.19299 0.17069 1.17473 0.81381 0.79937 0.49230 0.70921 0.85565 0.88166 0.12810 0.10772 0.14471 1.17438 0.81403 0.75218 0.54915 0.92961 0.85528 0.82980 0.09049 0.18210 0.20527 1.17438 0.81402 0.75032 0.57090 0.91810 0.85863 0.83838 0.02297 0.22951 0.23214 1.17442 0.81412 0.75507 0.53222 0.91781 0.85686 0.82966 -0.00154 0.17291 0.19123 1.17442 0.81411 0.75478 0.53014 0.92235 0.85229 0.82861 0.05868 0.13958 0.16138 1.17442 0.81416 0.75566 0.53628 0.93882 0.84277 0.82061 0.13770 0.09248 0.12640 0.50976 0.27425 0.51094 0.25371 0.50931 0.26668 0.50954 0.26191 0.51007 0.25399 0.51008 0.26893 0.50925 0.31289 0.51551 0.23286 0.51848 0.23603 0.51584 0.25539 0.51609 0.25758 0.51569 0.25316 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 O C C C C C C C C C C H H H H H H H H H H H H -0.183757 0.092158 0.438081 -0.697935 -0.753346 -0.107252 -0.382289 -0.409342 -0.242757 -0.236339 -0.239306 0.215992 0.235356 0.224016 0.228553 0.235934 0.220988 0.177863 0.251632 0.245489 0.228768 0.226336 0.231156 0.00000 7.31744617e-01 8.58173672e-01 -4.24587931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8599 2.1813 -1.0792 3.0630 -67.4692 -68.4753 -63.7580 -7.6530 2.4310 -3.3197 -0.9017 -1.9078 2.8095 -7.6530 2.4310 -3.3197 70.9912 6.3406 32.8746 24.8954 21.4535 6.2650 5.0492 -3.6827 10.6325 -9.5628 -1569.1079 -508.4993 -379.0417 -92.7863 -19.9176 -53.5975 62.0284 -26.8390 67.3804 -394.1300 -330.7124 -132.6241 7.1980 -8.5898 -1.4767 0 -462.8498158 6.044E-9 4.695E-5 -0.6703978,-1.4184127,2.0888105,-5.6898431,1.807415,-2.4680908 C01 [X(C10H12O1)] 0.7317446 0.8581737 -0.4245879 @ -0.000066885 -0.000062301 0.000088060 0.000018343 0.000228074 -0.000002375 -0.000014774 -0.000099068 0.000109221 -0.000042266 -0.000046727 0.000033272 0.000019359 -0.000152428 0.000049742 0.000019850 0.000020269 -0.000061716 -0.000008292 0.000058371 -0.000071568 0.000060192 0.000011827 -0.000019100 0.000033198 0.000002979 -0.000006111 -0.000039670 0.000021748 -0.000031465 -0.000006322 -0.000022825 0.000025435 0.000010864 0.000009720 0.000002988 0.000019693 -0.000000865 -0.000011936 0.000007425 0.000009220 -0.000013500 0.000010261 0.000029396 -0.000002346 -0.000019686 0.000026470 -0.000015832 -0.000018457 0.000000745 -0.000012464 0.000021521 0.000000798 -0.000049280 -0.000007112 -0.000023003 0.000003867 0.000003936 -0.000004030 -0.000007327 -0.000005096 -0.000008934 -0.000002263 -0.000000324 0.000008380 -0.000000255 0.000004243 -0.000007815 -0.000005047 136.1064 AuxInfo=1/0/N:4,5,11,9,10,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23O1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000283879 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:4,5,11,9,10,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23O1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15944.inp" -scrdir="/scratch/" chk=000283879-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 000283879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000353 0.000076 0.010639 0.003246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.199648e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.2063540614 134 312 134 40 40 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 23 23 23 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 0 136.1064 AuxInfo=1/0/N:4,5,11,9,10,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23O1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488079 0.000000 3.448995 1.548447 0.000000 2.853966 1.549564 2.550693 0.000000 3.494792 1.553927 2.584222 2.544556 0.000000 1.252207 1.542407 2.467909 2.545533 2.474024 0.000000 3.574845 2.557359 1.422899 3.131040 3.896948 2.962101 0.000000 4.739311 2.607642 1.417496 3.641804 2.939621 3.620700 2.437815 0.000000 4.903416 3.868550 2.466914 4.433966 5.047839 4.283470 1.410637 2.821811 0.000000 5.810519 3.902575 2.462344 4.807838 4.352096 4.765584 2.815391 1.414473 2.440396 0.000000 5.885830 4.402453 2.854870 5.137160 5.237551 5.040636 2.448356 2.452996 1.414606 1.412384 0.000000 3.947147 2.189296 2.815775 1.104270 2.810697 3.503961 3.504151 3.574550 4.613969 4.665492 5.108042 0.000000 2.792715 2.205620 2.798788 1.102501 3.515479 2.807739 2.837902 4.058730 4.092973 5.016826 5.038184 1.790768 0.000000 2.822914 2.194772 3.512592 1.104416 2.770149 2.795700 4.127428 4.572066 5.477030 5.819876 6.205528 1.797992 1.778303 0.000000 4.443187 2.199812 2.877346 2.796748 1.104723 3.455834 4.249037 2.874887 5.257599 4.223999 5.253190 2.610319 3.826585 3.116761 0.000000 3.453011 2.193081 3.533581 2.773088 1.104565 2.715862 4.727801 4.036754 5.978943 5.450250 6.286267 3.154670 3.777583 2.539612 1.782772 0.000000 3.878983 2.220987 2.845227 3.523755 1.105711 2.724324 4.161121 2.895294 5.166982 4.216265 5.196220 3.831705 4.389423 3.793097 1.791253 1.789806 0.000000 2.067471 2.240044 2.778673 3.547827 2.734100 1.122061 3.331890 3.628209 4.455017 4.684461 5.035769 4.397922 3.865686 3.824228 3.765275 3.069044 2.509560 0.000000 2.990212 2.738852 2.183915 2.995930 4.253982 2.771501 1.096892 3.434598 2.170167 3.912241 3.437618 3.598350 2.393011 3.854194 4.745338 4.886679 4.636862 3.347650 0.000000 5.131072 2.835343 2.184228 3.903152 2.551535 3.938141 3.437534 1.094312 3.915941 2.166955 3.435446 3.729743 4.563506 4.677172 2.265312 3.632805 2.376381 3.869406 4.350727 0.000000 5.372008 4.731207 3.455389 5.137672 6.022204 4.959922 2.174036 3.917522 1.095749 3.435820 2.180711 5.372731 4.594703 6.145181 6.279699 6.894273 6.168783 5.163002 2.492574 5.011667 0.000000 6.795725 4.781441 3.450189 5.704730 4.963157 5.690984 3.911392 2.175985 3.435734 1.096019 2.177814 5.450268 6.007516 6.682648 4.689116 6.065065 4.710477 5.515187 5.008253 2.485677 4.345036 0.000000 6.907432 5.498004 3.950501 6.192588 6.302426 6.095676 3.442509 3.446600 2.183225 2.181105 1.095633 6.114262 6.037266 7.271798 6.271195 7.363104 6.211380 6.038639 4.342636 4.338309 2.516921 2.512927 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:4,5,11,9,10,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23O1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9930767 0.7758055 0.6555180 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= 4095 NPrTT= 20770 LenC2= 3948 LenP2D= 14140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.90D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.628683332194 -462.703993707077 -0.075310374883 -462.766647528474 -0.062653821397 -462.366656178038 0.399991350437 -462.815279349287 -0.448623171250 -462.847345621582 -0.032066272295 -462.849722429947 -0.002376808365 -462.849776212066 -0.000053782119 -462.849787221416 -0.000011009349 -462.849794049423 -0.000006828007 -462.849793521779 0.000000527644 -462.849794255458 -0.000000733679 -462.849794253265 0.000000002192 -462.849794269475 -0.000000016210 -462.849794270620 -0.000000001145 -462.849794270645 -0.000000000025 -462.849794270651 -0.000000000006 -462.849794271 17 4.604147771179e+02 -2.236700899381e+03 7.332299739310e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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=42147464. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.39D+02 7.77D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 4.72D+01 1.19D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 1.83D-01 5.36D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 3.78D-05 8.66D-04. 37 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 8.14D-09 9.85D-06. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 1.02D-12 8.60D-08. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 4.35D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.004 2.263 109.408 -3.114 -5.494 69.242 243.621 17.958 223.455 -7.651 -16.678 106.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT814S 2018-03-26T21:37:06.000+02:00 -18.76964 -9.98776 -9.93428 -9.92547 -9.91315 -9.91240 -9.91205 -9.91193 -9.91034 -9.90235 -9.88772 -0.96145 -0.78949 -0.74578 -0.68139 -0.67050 -0.62875 -0.59329 -0.55048 -0.54289 -0.49244 -0.46724 -0.43242 -0.41481 -0.40201 -0.40092 -0.38762 -0.38014 -0.35561 -0.35106 -0.33930 -0.33579 -0.32552 -0.32166 -0.31680 -0.29686 -0.29469 -0.23291 -0.23027 -0.20433 -0.07865 -0.04621 -0.03806 0.08103 0.08332 0.09254 0.10337 0.11085 0.11800 0.12811 0.13420 0.14107 0.14796 0.15935 0.16501 0.17349 0.18192 0.18858 0.20435 0.21056 0.21747 0.23510 0.24631 0.25672 0.26805 0.27578 0.27824 0.29291 0.30641 0.32222 0.32633 0.33722 0.34912 0.36208 0.37518 0.37751 0.38328 0.39448 0.40376 0.41200 0.42137 0.42222 0.43826 0.44995 0.47237 0.48485 0.49147 0.50214 0.51483 0.55086 0.58158 0.58994 0.61590 0.62596 0.64620 0.67129 0.71059 0.73998 0.74824 0.80290 0.84342 0.87927 0.90084 0.92293 0.94648 0.95173 0.97931 1.00754 1.04060 1.06543 1.09238 1.10282 1.11364 1.14946 1.15636 1.17188 1.19206 1.22979 1.29145 1.31301 1.42857 1.50274 1.68268 22.30365 22.48825 22.54190 22.55261 22.58225 22.61852 22.65437 22.67902 22.70179 22.77375 41.51824 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 O C C C C C C C C C C H H H H H H H H H H H H -0.183781 0.092100 0.438242 -0.697939 -0.753274 -0.107247 -0.382288 -0.409453 -0.242828 -0.236273 -0.239335 0.216006 0.235357 0.224041 0.228546 0.235934 0.220975 0.177851 0.251615 0.245493 0.228785 0.226311 0.231162 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.183781 0.092100 0.438242 -0.022535 -0.067819 0.070604 -0.130674 -0.163960 -0.014043 -0.009962 -0.008173 0.00000 7.64593322e-01 9.29366106e-01 6.15949602e-02 1.37004038e+02 2.26348017e+00 1.09407736e+02 -3.11398430e+00 -5.49389519e+00 6.92424411e+01 -11.2735 -10.4507 -0.0006 -0.0004 -0.0003 3.8158 40.6749 57.7364 118.7847 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 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 40.6190 57.7181 118.7759 182.8793 219.0917 249.6852 283.9705 296.9889 316.3499 350.3236 372.2570 404.0216 483.5407 532.5018 615.0148 625.6303 706.7462 721.4862 767.9353 823.8786 855.6238 898.7436 923.3831 942.6062 980.3474 983.0129 990.1460 998.5077 1011.9889 1026.4679 1081.9859 1103.1121 1169.1121 1175.4931 1198.4933 1208.1343 1237.2683 1323.0579 1374.1519 1375.8148 1381.3569 1397.7520 1433.0275 1460.9196 1463.8771 1482.4509 1484.5134 1486.7649 1588.4086 1607.9510 1633.9480 2861.1074 2980.9709 2993.5385 3078.0763 3083.1031 3091.7890 3101.0601 3121.3265 3127.9886 3141.6445 3154.7809 3166.5309 4.0007 6.1741 2.9539 1.1823 2.3847 3.3411 1.3615 1.6389 3.0235 2.7037 4.1848 2.8237 3.1261 3.0995 6.1662 4.2529 1.7163 4.1441 1.9064 2.8301 1.2462 1.9012 1.4161 1.4131 1.3845 1.7719 5.9298 1.3176 1.3762 2.4819 1.7101 1.9959 2.3163 1.1560 1.1213 3.2911 3.3709 1.3517 1.2193 2.6768 1.5764 1.2046 2.1793 1.0925 1.0521 1.3626 1.4067 1.0607 5.9248 6.0110 8.5567 1.0853 1.0350 1.0354 1.0997 1.1000 1.1002 1.0997 1.0857 1.0873 1.0927 1.0948 1.1005 0.0039 0.0121 0.0246 0.0233 0.0674 0.1227 0.0647 0.0852 0.1783 0.1955 0.3417 0.2716 0.4306 0.5178 1.3742 0.9808 0.5051 1.2710 0.6624 1.1318 0.5375 0.9048 0.7114 0.7398 0.7840 1.0088 3.4252 0.7740 0.8304 1.5407 1.1796 1.4309 1.8653 0.9411 0.9490 2.8302 3.0403 1.3941 1.3566 2.9852 1.7722 1.3866 2.6368 1.3738 1.3284 1.7644 1.8265 1.3814 8.8074 9.1567 13.4596 5.2342 5.4189 5.4665 6.1387 6.1603 6.1965 6.2311 6.2321 6.2683 6.3541 6.4196 6.5017 0.9733 4.7840 0.6446 0.0591 1.5444 6.4913 2.4692 2.2648 1.3033 0.1288 2.1041 0.0045 0.6258 23.8703 0.1705 3.8099 53.5628 3.6937 33.2387 35.6478 0.4892 19.5113 2.2554 3.4811 0.0228 7.9940 0.7164 0.3905 0.3031 12.6091 10.8647 5.6902 0.3509 0.3757 0.7335 2.8397 8.9742 0.8509 7.0253 7.9235 7.2845 13.2037 10.2571 1.9613 4.8308 15.6564 25.1346 11.7762 4.9507 22.5084 158.6189 101.1257 21.4040 20.3255 27.0166 11.1028 39.9127 20.9474 3.4053 0.6828 19.6296 33.6285 16.6415 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.15 0.02 0.14 0.02 -0.02 -0.05 0.02 -0.01 -0.05 0.06 0.09 0.00 -0.01 -0.06 -0.17 -0.03 -0.10 0.05 0.02 -0.03 -0.20 0.02 0.03 0.17 0.02 -0.01 -0.16 0.03 0.05 0.21 0.03 0.03 0.04 0.07 0.17 -0.07 0.10 0.12 0.08 0.06 0.07 0.02 -0.06 0.00 -0.19 -0.01 -0.08 -0.22 0.04 -0.11 -0.17 0.04 -0.27 0.03 0.01 -0.05 -0.34 0.02 0.05 0.29 0.02 -0.03 -0.29 0.03 0.08 0.38 0.03 0.04 0.08 0.40 -0.27 0.09 -0.05 0.11 -0.01 -0.05 0.04 -0.02 -0.02 0.12 0.01 0.01 0.11 -0.02 -0.03 0.06 0.02 -0.12 0.00 -0.12 0.00 0.02 0.08 -0.13 -0.06 -0.12 -0.01 -0.04 0.09 -0.08 -0.08 -0.02 0.09 0.05 0.00 -0.13 0.09 -0.04 -0.01 0.26 0.07 -0.01 0.11 -0.01 0.01 0.15 -0.06 0.05 0.10 -0.01 -0.38 0.31 -0.02 -0.15 0.02 -0.20 0.04 0.05 0.16 -0.17 -0.08 -0.19 0.03 -0.06 0.17 -0.08 -0.12 -0.02 0.03 0.02 -0.05 0.00 0.00 0.06 0.01 0.03 0.16 -0.16 0.06 0.01 0.00 -0.03 -0.07 0.15 -0.06 0.02 0.00 0.02 0.09 0.01 0.02 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