Gaussian 09 GINC-KIMIK2075 CBGUSER 000193390 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:10,11,12,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11559.inp" -scrdir="/scratch/" chk=000193390.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 7 22 8 23 9 24 7 8 10 7 9 11 8 9 12 13 14 15 16 17 18 19 20 21 1.3733 0.9913 1.3733 0.9913 1.3733 0.9913 1.4086 1.4086 1.4909 1.4086 1.4086 1.4909 1.4086 1.4086 1.4909 1.0979 1.0979 1.1046 1.0979 1.0979 1.1046 1.0979 1.1046 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 7 7 8 7 7 9 8 8 9 1 1 4 2 2 4 3 3 5 4 4 4 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 23 24 8 10 10 9 11 11 9 12 12 4 5 5 4 6 6 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 111.9807 111.9797 111.9797 116.8558 122.063 121.0812 116.856 121.0814 122.0626 116.8561 122.0625 121.0814 121.8687 114.9873 123.144 114.9875 121.8684 123.1441 121.8687 114.9874 123.1439 111.8382 111.8439 110.9613 109.2211 106.34 106.3437 111.8381 111.844 110.9614 109.2209 106.3396 106.3441 111.8418 110.9614 111.8405 106.3424 109.221 106.3411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 24 24 8 8 10 10 7 7 10 10 7 7 7 8 8 8 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 9 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 4 5 4 6 5 6 1 5 1 5 2 6 2 6 13 14 15 13 14 15 1 4 1 4 3 6 3 6 16 17 18 16 17 18 2 4 2 4 3 5 3 5 19 20 21 19 20 21 0.0295 -179.9784 -179.9744 0.0339 0.0442 -179.9604 -179.9957 0.0128 -0.0195 179.989 179.993 -0.0154 0.0165 -179.9919 -61.5703 61.3002 179.8692 118.4048 -118.7246 -0.1556 -179.9965 -0.0044 0.0041 179.9961 179.9928 -0.0022 -0.0078 179.9972 118.3598 -118.7698 -0.2002 -61.6396 61.2308 179.8004 -179.9996 0.0094 -0.0103 179.9987 -179.9955 -0.0002 0.0151 -179.9896 61.3567 179.9226 -61.514 -118.6545 -0.0886 118.4749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4450 LenP2D= 15540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.66D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00886 0.00886 0.00886 0.01484 0.01539 0.01540 0.01975 0.01975 0.01975 0.01986 0.01986 0.01988 0.02045 0.02045 0.02045 0.06888 0.07011 0.07017 0.07378 0.07379 0.07385 0.14456 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16089 0.16255 0.24387 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.28908 0.33182 0.33182 0.33273 0.33348 0.33349 0.33714 0.33917 0.33917 0.33918 0.33918 0.33919 0.34754 0.37555 0.40896 0.40898 0.44219 0.44219 0.44836 0.49254 0.49254 0.49415 0.50349 0.50350 0.51071 RFO step: Lambda=-5.93020970D-05 EMin= 8.85996964D-03 1 2 3 0.00215616 0.00000324 0.00000000 0.00000327 0.00000181 0.00000181 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 2.66276 1.86721 2.66324 1.86728 2.66286 1.86709 2.68187 2.67744 2.86800 2.67722 2.68216 2.86804 2.68190 2.67732 2.86778 2.09858 2.09860 2.07951 2.09860 2.09863 2.07963 2.09857 2.07954 2.09856 1.92552 1.92595 1.92490 2.04117 2.11731 2.12470 2.04155 2.12529 2.11635 2.04089 2.11623 2.12606 2.10614 2.02975 2.14729 2.02946 2.10578 2.14795 2.10553 2.03014 2.14751 1.96132 1.96135 1.91688 1.88527 1.86712 1.86712 1.96087 1.96086 1.91823 1.88536 1.86686 1.86688 1.96041 1.91829 1.96040 1.86730 1.88543 1.86731 0.00003 -3.14154 -3.14141 0.00014 0.00032 -3.14125 -3.14152 0.00004 0.00000 3.14156 3.14155 0.00000 0.00003 -3.14152 -1.06752 1.06332 3.13950 2.07400 -2.07835 -0.00217 3.14147 -0.00010 -0.00006 3.14156 -3.14145 0.00011 0.00007 -3.14155 2.07344 -2.07948 -0.00301 -1.06808 1.06218 3.13866 -3.14153 0.00001 0.00001 3.14155 3.14149 -0.00007 -0.00005 3.14158 1.06374 3.14049 -1.06593 -2.07791 -0.00116 2.07560 0.00171 0.00090 0.00172 0.00088 0.00173 0.00090 -0.00055 -0.00105 -0.00052 -0.00103 -0.00055 -0.00051 -0.00055 -0.00106 -0.00053 -0.00054 -0.00054 -0.00010 -0.00054 -0.00054 -0.00010 -0.00054 -0.00010 -0.00054 -0.00011 -0.00013 -0.00011 -0.00036 0.00031 0.00005 -0.00037 0.00006 0.00032 -0.00036 0.00035 0.00000 -0.00059 0.00023 0.00036 0.00020 -0.00056 0.00036 -0.00055 0.00019 0.00037 -0.00028 -0.00028 -0.00006 0.00019 0.00024 0.00024 -0.00027 -0.00027 -0.00006 0.00018 0.00024 0.00024 -0.00027 -0.00009 -0.00027 0.00024 0.00019 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00008 0.00000 0.00009 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00008 -0.00007 0.00000 0.00008 0.00157 -0.00014 0.00161 -0.00013 0.00159 -0.00014 0.00041 -0.00134 0.00032 -0.00137 0.00042 0.00030 0.00044 -0.00136 0.00030 0.00028 0.00028 0.00012 0.00028 0.00029 0.00012 0.00027 0.00011 0.00027 -0.00293 -0.00287 -0.00293 -0.00025 0.00098 -0.00072 -0.00023 -0.00075 0.00098 -0.00025 0.00097 -0.00072 0.00084 -0.00109 0.00024 -0.00109 0.00084 0.00025 0.00082 -0.00105 0.00024 -0.00038 -0.00038 -0.00074 -0.00014 0.00089 0.00088 -0.00039 -0.00039 -0.00073 -0.00011 0.00089 0.00088 -0.00041 -0.00069 -0.00041 0.00087 -0.00009 0.00087 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00041 -0.00034 0.00003 0.00043 -0.00032 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00043 -0.00031 0.00006 0.00043 -0.00031 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00034 0.00003 0.00040 -0.00033 0.00004 0.00041 0.00393 0.00208 0.00395 0.00202 0.00396 0.00208 -0.00137 -0.00183 -0.00132 -0.00176 -0.00138 -0.00128 -0.00138 -0.00186 -0.00132 -0.00167 -0.00166 -0.00049 -0.00166 -0.00166 -0.00052 -0.00167 -0.00050 -0.00167 0.00037 0.00022 0.00036 -0.00150 0.00077 0.00073 -0.00155 0.00079 0.00077 -0.00149 0.00095 0.00054 -0.00340 0.00188 0.00152 0.00174 -0.00324 0.00149 -0.00321 0.00167 0.00154 -0.00192 -0.00192 0.00020 0.00029 0.00186 0.00186 -0.00189 -0.00188 0.00018 0.00027 0.00184 0.00183 -0.00182 -0.00005 -0.00181 0.00183 0.00037 0.00183 -0.00016 -0.00017 -0.00015 -0.00013 -0.00017 -0.00019 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00152 -0.00096 0.00028 0.00153 -0.00094 0.00030 0.00004 0.00003 0.00001 0.00001 -0.00006 -0.00004 -0.00003 -0.00001 0.00160 -0.00085 0.00037 0.00157 -0.00087 0.00035 -0.00002 -0.00001 0.00000 0.00002 0.00004 0.00002 0.00002 0.00000 -0.00090 0.00020 0.00131 -0.00088 0.00023 0.00133 0.00551 0.00195 0.00556 0.00189 0.00555 0.00194 -0.00096 -0.00317 -0.00100 -0.00314 -0.00096 -0.00097 -0.00095 -0.00322 -0.00102 -0.00139 -0.00138 -0.00037 -0.00137 -0.00137 -0.00040 -0.00139 -0.00038 -0.00139 -0.00256 -0.00265 -0.00257 -0.00175 0.00174 0.00001 -0.00178 0.00004 0.00174 -0.00174 0.00192 -0.00018 -0.00256 0.00080 0.00176 0.00066 -0.00240 0.00174 -0.00240 0.00062 0.00178 -0.00230 -0.00231 -0.00054 0.00015 0.00274 0.00274 -0.00228 -0.00228 -0.00054 0.00015 0.00272 0.00271 -0.00224 -0.00074 -0.00223 0.00271 0.00027 0.00271 -0.00020 -0.00020 -0.00017 -0.00016 -0.00020 -0.00022 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00193 -0.00129 0.00031 0.00197 -0.00125 0.00035 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00202 -0.00115 0.00043 0.00200 -0.00117 0.00041 -0.00003 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00124 0.00023 0.00170 -0.00120 0.00027 0.00174 2.66826 1.86915 2.66880 1.86917 2.66842 1.86903 2.68091 2.67427 2.86700 2.67409 2.68120 2.86707 2.68096 2.67410 2.86676 2.09719 2.09721 2.07914 2.09723 2.09726 2.07923 2.09717 2.07916 2.09717 1.92296 1.92330 1.92233 2.03942 2.11906 2.12471 2.03977 2.12533 2.11809 2.03915 2.11815 2.12588 2.10359 2.03054 2.14905 2.03012 2.10338 2.14969 2.10314 2.03076 2.14929 1.95902 1.95904 1.91634 1.88542 1.86986 1.86986 1.95858 1.95858 1.91768 1.88551 1.86958 1.86960 1.95817 1.91754 1.95817 1.87001 1.88570 1.87002 -0.00017 3.14145 -3.14158 -0.00003 0.00011 -3.14147 -3.14155 0.00002 0.00001 3.14158 3.14158 0.00002 0.00002 -3.14154 -1.06560 1.06202 3.13981 2.07596 -2.07960 -0.00182 3.14150 -0.00007 -0.00005 3.14157 -3.14149 0.00009 0.00005 -3.14155 2.07547 -2.08063 -0.00257 -1.06608 1.06101 3.13907 -3.14156 0.00000 0.00001 3.14157 3.14153 -0.00005 -0.00004 3.14156 1.06250 3.14072 -1.06423 -2.07911 -0.00090 2.07734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001726 0.000438 0.007329 0.002158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.607337e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 7 22 8 23 9 24 7 8 10 7 9 11 8 9 12 13 14 15 16 17 18 19 20 21 1.4091 0.9881 1.4093 0.9881 1.4091 0.988 1.4192 1.4168 1.5177 1.4167 1.4193 1.5177 1.4192 1.4168 1.5176 1.1105 1.1105 1.1004 1.1105 1.1105 1.1005 1.1105 1.1004 1.1105 -DE/DX = 0.0017|-DE/DX = 0.0009|-DE/DX = 0.0017|-DE/DX = 0.0009|-DE/DX = 0.0017|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005 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 7 8 9 7 7 8 7 7 9 8 8 9 1 1 4 2 2 4 3 3 5 4 4 4 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 23 24 8 10 10 9 11 11 9 12 12 4 5 5 4 6 6 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 110.3244 110.349 110.2888 116.9506 121.313 121.7364 116.9721 121.7701 121.2578 116.9345 121.2511 121.8145 120.6731 116.296 123.0309 116.2795 120.6522 123.0683 120.6381 116.3184 123.0435 112.3752 112.377 109.8291 108.018 106.9781 106.9781 112.3494 112.3493 109.9062 108.0232 106.9631 106.9644 112.3231 109.9097 112.3227 106.9885 108.0273 106.9892 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002 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 22 22 23 23 24 24 8 8 10 10 7 7 10 10 7 7 7 8 8 8 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 4 5 4 6 5 6 1 5 1 5 2 6 2 6 13 14 15 13 14 15 1 4 1 4 3 6 3 6 16 17 18 16 17 18 2 4 2 4 3 5 3 5 19 20 21 19 20 0.0017 180.0032 -179.9895 0.0078 0.0181 -179.9803 -179.996 0.0023 0.0 179.9983 179.9975 0.0003 0.0016 -179.9957 -61.1645 60.9236 179.8801 118.8313 -119.0806 -0.1241 179.9929 -0.0055 -0.0032 179.9984 -179.9918 0.0065 0.0043 -179.9974 118.7995 -119.1454 -0.1722 -61.1964 60.8587 179.8319 -179.9965 0.0006 0.0003 179.9975 179.9943 -0.0041 -0.0026 179.999 60.9476 179.9367 -61.0736 -119.0557 -0.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 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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 24 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.13224 0.85951 0.94367 0.88653 1.13116 1.03442 1.31389 0.35868 0.24334 0.52694 1.13224 0.85951 0.94367 0.88653 0.98811 1.17747 1.31390 0.20392 0.39806 0.52692 1.13224 0.85951 0.94367 0.88655 1.12910 1.03647 1.31392 0.34041 0.26160 0.52694 1.17418 0.81404 0.73939 0.34896 0.89743 0.89279 0.86608 -0.09857 -0.06409 0.27212 1.17418 0.81404 0.73940 0.34893 0.89272 0.89748 0.86608 -0.08690 -0.07558 0.27218 1.17418 0.81404 0.73938 0.34904 0.89516 0.89505 0.86611 -0.05844 -0.10413 0.27199 1.17437 0.81381 0.76699 0.36039 0.81253 0.91776 0.82875 0.03804 0.05530 0.19747 1.17437 0.81381 0.76699 0.36034 0.81007 0.92023 0.82871 0.03957 0.05390 0.19772 1.17437 0.81381 0.76698 0.36038 0.97283 0.75746 0.82873 0.06247 0.03091 0.19762 1.17413 0.81433 0.71799 0.73592 0.95516 0.88064 0.92029 0.33721 0.15032 0.19997 1.17413 0.81433 0.71797 0.73595 0.90258 0.93322 0.92029 0.19722 0.29031 0.19998 1.17413 0.81433 0.71798 0.73598 0.89597 0.93984 0.92029 0.19688 0.29067 0.19999 0.51220 0.26146 0.51223 0.26177 0.50350 0.19880 0.51219 0.26139 0.51223 0.26180 0.50350 0.19876 0.51222 0.26168 0.50350 0.19879 0.51221 0.26153 0.48025 0.14546 0.48025 0.14547 0.48025 0.14547 -0.0003 0.0000 0.0036 0.0036 -64.2470 -64.2479 -73.9654 0.0007 0.0008 0.0022 3.2398 3.2389 -6.4786 0.0007 0.0008 0.0022 36.8083 -8.4923 0.0011 -36.7936 8.4916 -0.0006 0.0052 0.0004 0.0041 -0.0056 -1213.3956 -1213.3957 -93.9802 0.0015 0.0434 0.0036 -0.0201 -0.0075 -0.0291 -404.4557 -233.3414 -233.3417 0.0131 -0.0100 0.0012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,11,12,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857422 0.000000 4.857099 4.857674 0.000000 2.457608 2.400372 4.243523 0.000000 2.400274 4.243207 2.457365 2.492611 0.000000 4.243810 2.457590 2.400658 2.493169 2.492940 0.000000 1.409069 3.687603 3.722138 1.419183 1.416726 2.835429 0.000000 3.722142 1.409325 3.687588 1.416840 2.834571 1.419202 2.417469 0.000000 3.687747 3.722040 1.409127 2.835057 1.419337 1.416778 2.417781 2.417223 0.000000 2.927987 2.839265 5.761158 1.517680 3.879894 3.884333 2.560511 2.563779 4.352730 0.000000 2.840174 5.760872 2.926202 3.884258 1.517702 3.879701 2.564120 4.352262 2.559970 5.122006 0.000000 5.761339 2.926240 2.841663 3.879648 3.884778 1.517562 4.352979 2.559646 2.564593 5.120679 5.121918 0.000000 2.953025 3.599202 6.271524 2.195401 4.260018 4.545343 2.914660 3.303477 4.883602 1.110521 5.354488 5.808274 0.000000 2.949904 3.601809 6.271699 2.195430 4.258953 4.546473 2.913119 3.304930 4.883699 1.110531 5.352706 5.810064 1.797074 0.000000 4.007412 2.331280 6.214828 2.155768 4.647965 4.060123 3.458479 2.641701 4.840164 1.100427 6.006010 5.045774 1.777045 1.777052 0.000000 3.599640 6.270613 2.950910 4.544640 2.195110 4.259191 3.303291 4.882475 2.913706 5.808880 1.110533 5.353850 5.914687 6.180503 6.656246 0.000000 3.603302 6.270650 2.946554 4.546110 2.195120 4.257608 3.305279 4.882461 2.911505 5.811271 1.110549 5.351283 6.184777 5.916703 6.657580 1.797158 0.000000 2.334137 6.216435 4.006091 4.062136 2.156815 4.649290 2.643777 4.841632 3.459002 5.049697 1.100490 6.007161 5.148551 5.144970 6.045855 1.776933 1.776960 0.000000 6.270529 2.947308 3.603683 4.257426 4.545744 2.194645 4.882611 2.911334 3.304843 5.349926 5.810170 1.110514 6.178436 5.913626 5.139884 6.183282 5.914093 6.657739 0.000000 6.217268 4.006121 2.336201 4.649399 4.063110 2.156704 4.842650 3.458711 2.644611 6.006330 5.049906 1.100446 6.657285 6.658450 6.043138 5.147967 5.144019 6.046957 1.777174 0.000000 6.270443 2.948945 3.602266 4.257980 4.545181 2.194639 4.882573 2.912151 3.304080 5.350820 5.809277 1.110511 5.911809 6.181150 5.141916 5.914822 6.179656 6.657841 1.797158 1.777180 0.000000 0.988084 4.809976 5.663034 2.493645 3.238718 4.700974 1.982161 3.895342 4.396891 2.404021 3.824972 6.198131 2.286828 2.283020 3.501542 4.561271 4.565110 3.293671 6.629197 6.786096 6.629367 0.000000 5.663544 0.988123 4.810721 3.239092 4.700755 2.493920 4.397086 1.982698 3.895544 3.824152 6.198155 2.402305 4.560906 4.563705 3.290743 6.630333 6.629668 6.785758 2.280785 3.499673 2.282685 5.709005 0.000000 4.808486 5.662878 0.988022 4.699712 2.492498 3.238673 3.894209 4.395999 1.981756 6.197231 2.401119 3.826314 6.629964 6.629695 6.783170 2.283905 2.278862 3.498557 4.565371 3.295941 4.563773 5.707378 5.709059 0.000000 1.0244633 1.0240934 0.5172577 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4438 LenP2D= 15453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.81D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.830161688456 -574.915530152795 -0.085368464339 -575.095723104352 -0.180192951557 -575.100416264640 -0.004693160288 -575.103626529819 -0.003210265180 -575.103990102800 -0.000363572980 -575.103997620570 -0.000007517770 -575.103998013975 -0.000000393405 -575.104053346420 -0.000055332446 -575.104053668931 -0.000000322510 -575.104053648088 0.000000020843 -575.104053676510 -0.000000028422 -575.104053677377 -0.000000000867 -575.104053677530 -0.000000000153 -575.104053677540 -0.000000000010 -575.104053677531 0.000000000009 -575.104053678 16 5.729141871898e+02 -2.795277241645e+03 9.219931033601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.85173325e-05 -1.60866545e-05 1.42255970e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023094910 -0.021115634 0.000015136 0.029914609 -0.009510564 0.000013975 -0.006782578 0.030617167 0.000017649 0.000178952 0.008384719 0.000019301 0.007174324 -0.004511007 -0.000014601 -0.007315144 -0.003939502 0.000008051 0.014732012 0.010538670 -0.000017189 -0.016631551 0.007639734 -0.000022816 0.001781627 -0.018020889 -0.000006793 0.006968408 -0.009932460 -0.000019598 -0.012038804 -0.001026174 -0.000012395 0.005140968 0.011000562 -0.000012965 -0.004436857 -0.004672923 0.004839131 -0.004459835 -0.004674450 -0.004822553 -0.002347468 0.002437872 0.000004040 -0.001816224 0.006162463 0.004836916 -0.001800347 0.006196175 -0.004821848 0.003169161 0.000877721 0.000008037 0.006257510 -0.001594964 -0.004826394 -0.000883654 -0.003205641 0.000003003 0.006248852 -0.001586262 0.004835705 0.000353930 0.002599365 -0.000007727 -0.002413851 -0.000981770 -0.000007767 0.002100872 -0.001682207 -0.000008299 0.030617167 0.008362030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.109978592666 -575.110193711051 -0.000215118386 -575.110163833187 0.000029877864 -575.110223021771 -0.000059188584 -575.110224199646 -0.000001177875 -575.110281852245 -0.000057652599 -575.110282136035 -0.000000283790 -575.110282114302 0.000000021733 -575.110282168962 -0.000000054660 -575.110282171768 -0.000000002806 -575.110282171824 -0.000000000056 -575.110282171844 -0.000000000020 -575.110282171854 -0.000000000010 -575.110282172 13 5.723588816515e+02 -2.777110502234e+03 9.131757372581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.787125 -18.787093 -18.787083 -9.958892 -9.958887 -9.958876 -9.904131 -9.904124 -9.904101 -9.894577 -9.894554 -9.894472 -0.967440 -0.964550 -0.964480 -0.772116 -0.706335 -0.706276 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1.288754 1.317993 1.318068 1.665215 1.754170 1.754244 22.286609 22.572593 22.572668 22.629077 22.629110 22.629350 22.711367 22.711534 22.828809 41.500755 41.538452 41.538498 29.116855 29.116859 29.116881 15.955315 15.955345 15.956581 15.953576 15.953518 15.956051 15.956260 15.956310 15.956303 2.538311 2.585461 2.585384 1.667095 1.567767 1.567780 1.359996 1.714409 1.714376 1.658993 1.658822 1.697615 1.484143 1.821966 1.822138 1.367480 0.989352 0.964649 0.964713 1.284116 1.285269 1.658429 1.657050 1.308493 1.182316 1.792814 1.792838 2.321607 1.961649 1.961397 1.969159 1.662044 1.661955 1.748212 1.748321 1.610050 1.494023 1.494087 1.714872 1.708677 1.120417 1.120123 1.685643 1.283911 0.944789 0.944828 2.066612 2.069385 1.178853 1.181903 1.444536 1.437889 1.348914 1.258879 1.395432 1.214291 1.214283 2.107542 2.108571 1.055899 2.612578 1.325910 1.374148 1.372678 1.545498 1.543602 1.516001 2.241719 2.244197 1.459889 1.459675 2.818666 2.818056 1.747669 2.577276 2.577629 1.676136 1.508454 1.508718 2.176880 2.177655 1.871410 2.466968 3.324622 3.378321 2.640590 2.640321 2.372382 2.372528 2.714081 2.412428 2.772366 2.772086 2.677685 2.965567 2.965906 2.937094 2.850828 2.679824 2.678928 2.921763 2.934003 2.535488 2.603125 2.849443 2.850361 2.550277 2.549995 3.060227 3.060767 2.877255 2.861344 2.799246 2.798954 2.735273 2.619339 2.619327 4.997562 5.084422 5.084513 57.410778 57.411938 57.411940 57.398391 57.398280 57.392624 57.393268 57.393293 57.386326 105.847376 105.845032 105.845029 5.723588816515D+02 PT368.400S 2017-10-22T14:14:41.000+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 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.430375 -0.430329 -0.430399 0.157662 0.157460 0.157600 0.034577 0.034293 0.034433 -0.885961 -0.885985 -0.886059 0.226338 0.226000 0.297701 0.226416 0.225964 0.297737 0.226097 0.297712 0.226267 0.374291 0.374282 0.374277 0.00000 -9.95888 -9.90413 -9.90412 -9.90410 -9.89458 -9.89455 -9.89447 -0.96744 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22.57259 22.57267 22.62908 22.62911 22.62935 22.71137 22.71153 22.82881 41.50075 41.53845 41.53850 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 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 -18.78712 -18.78709 -18.78708 -9.95889 -9.95889 -9.95888 -9.90413 -9.90412 -9.90410 -9.89458 -9.89455 -9.89447 -0.96744 -0.96455 -0.96448 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-0.11443 -0.27473 0.43272 0.13889 0.05149 0.12442 0.21896 -0.38866 0.12582 -0.54383 -0.00219 -0.00561 0.00304 0.00428 0.00060 0.00398 -0.00014 0.00620 -0.00404 -0.01547 0.00808 -0.02597 0.00024 -0.00003 0.00067 -0.00062 0.00017 -0.00019 0.00107 -0.00033 0.00024 0.00032 0.00067 0.00027 0.00203 -0.00231 -0.00202 -0.00561 -0.01312 0.00196 0.01337 0.01593 0.04127 0.02394 -0.03895 0.06825 0.03726 0.07728 -0.07357 0.01250 -0.00021 0.00008 0.00007 -0.00030 0.00999 -0.03169 -0.01706 -0.00002 0.01774 0.00002 -0.00004 -0.06347 -0.04904 0.02801 -0.00009 -0.00003 -0.00007 0.00070 -0.00016 0.55747 -0.02275 -0.95584 -0.34817 0.00429 0.30087 0.15639 -0.12252 0.25678 -0.02512 0.12749 0.00603 -0.48071 -0.07468 -0.05612 0.35722 -0.28615 0.15607 -0.00189 -0.00084 -0.00193 -0.00038 0.23794 0.19105 -1.02266 0.08554 -0.00142 0.36717 1.23730 0.17779 0.48528 0.22861 -0.08534 0.09876 -0.00203 0.00226 -0.21575 -0.13842 -0.28285 0.05780 0.23785 0.06237 -0.00108 0.00006 -0.42102 0.17273 0.00062 -0.05657 -0.13351 -0.16875 -0.00302 0.00107 0.43787 -0.51602 0.24860 -0.00281 0.38065 -0.62097 -0.47858 0.83802 0.22882 -0.37275 -1.19314 -0.79095 0.92644 -0.38519 -1.27424 0.01108 0.99017 -0.05331 -0.17765 0.00383 -0.01017 0.31781 0.44200 0.16566 -0.48426 -0.13696 0.39896 0.78104 -0.15009 -0.61668 0.11194 0.11884 0.33467 -0.01351 0.02993 0.01338 0.01605 0.01715 -0.02472 0.00449 -0.04347 0.02064 -0.02421 -0.00890 -0.01430 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.13228 0.85947 0.94591 0.89619 1.11906 1.02577 1.31539 0.37184 0.23814 0.53335 1.13228 0.85947 0.94588 0.89626 0.97919 1.16559 1.31538 0.21412 0.39608 0.53343 1.13228 0.85947 0.94592 0.89621 1.11882 1.02601 1.31538 0.32882 0.28104 0.53335 1.17423 0.81406 0.73904 0.37649 0.89066 0.88493 0.85730 -0.09984 -0.06605 0.26983 1.17423 0.81406 0.73904 0.37638 0.88494 0.89060 0.85734 -0.09514 -0.07091 0.27000 1.17423 0.81406 0.73904 0.37631 0.88773 0.88789 0.85733 -0.05416 -0.11202 0.26976 1.17443 0.81384 0.76476 0.39620 0.80252 0.90589 0.82515 0.04141 0.03912 0.20396 1.17443 0.81384 0.76475 0.39639 0.79700 0.91119 0.82511 0.03182 0.04780 0.20431 1.17443 0.81384 0.76474 0.39641 0.96286 0.74547 0.82510 0.04706 0.03318 0.20414 1.17417 0.81435 0.71681 0.74812 0.95363 0.86762 0.91392 0.33359 0.15099 0.20105 1.17417 0.81435 0.71679 0.74833 0.89432 0.92688 0.91391 0.19856 0.28640 0.20084 1.17417 0.81435 0.71682 0.74819 0.88395 0.93726 0.91396 0.19486 0.29001 0.20075 0.50717 0.26782 0.50719 0.26810 0.50538 0.19814 0.50716 0.26775 0.50719 0.26812 0.50537 0.19815 0.50720 0.26801 0.50540 0.19830 0.50719 0.26787 0.48313 0.14370 0.48309 0.14374 0.48318 0.14366 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.437413 -0.437677 -0.437313 0.159350 0.159466 0.159817 0.032725 0.033353 0.032778 -0.874253 -0.874543 -0.874311 0.225017 0.224715 0.296482 0.225091 0.224697 0.296475 0.224799 0.296296 0.224945 0.373178 0.373165 0.373160 0.00000 3.99799833e-04 -1.00563576e-03 5.65066188e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 -0.0026 0.0014 0.0031 -64.7917 -64.8270 -74.3658 0.0010 -0.0002 0.0018 3.2032 3.1678 -6.3710 0.0010 -0.0002 0.0018 37.5482 -13.9773 -0.0177 -37.4797 13.8789 -0.0127 0.0208 -0.0098 -0.0073 -0.0069 -1248.4956 -1248.6975 -95.0348 0.0477 0.0325 0.2082 -0.0445 -0.0076 -0.0372 -416.0609 -239.4865 -239.4384 0.0259 -0.0157 0.0356 0 -575.1102822 6.519E-9 8.019E-4 2.381466,2.3551878,-4.7366538,0.0007554,-0.0001543,0.001367 C01 [X(C9H12O3)] 0.0003998 -0.0010056 0.0005651 @ -0.001556831 -0.000205489 0.000004344 0.000977431 -0.001270769 0.000003443 0.000631063 0.001468229 0.000004063 0.000024979 -0.000388156 0.000001782 -0.000332281 0.000178246 0.000001988 0.000313742 0.000204392 0.000001117 0.002271213 0.002384524 -0.000003214 -0.003214178 0.000798876 -0.000002279 0.000926369 -0.003179904 -0.000000282 0.000059002 -0.000508755 0.000000890 -0.000476122 0.000204143 0.000000220 0.000419001 0.000302358 0.000000716 0.000085080 0.000432096 -0.000413780 0.000090905 0.000432350 0.000409911 -0.000043098 0.000174697 0.000002502 0.000328265 -0.000287362 -0.000412287 0.000324164 -0.000294786 0.000408905 0.000179818 -0.000044513 0.000003252 -0.000421513 -0.000128173 0.000409026 -0.000143170 -0.000130960 0.000001966 -0.000419228 -0.000131255 -0.000411882 0.000208548 -0.000880103 -0.000003694 0.000633791 0.000612136 -0.000003056 -0.000866949 0.000258179 -0.000003650 156.09449999999998 AuxInfo=1/0/N:10,11,12,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000193390 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:10,11,12,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11909.inp" -scrdir="/scratch/" chk=000193390-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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| 0.003163 0.000802 0.008709 0.003174 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.102726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.4655540068 144 336 144 45 45 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,11,12,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857422 0.000000 4.857099 4.857675 0.000000 2.457608 2.400372 4.243523 0.000000 2.400275 4.243208 2.457365 2.492611 0.000000 4.243811 2.457591 2.400658 2.493169 2.492940 0.000000 1.409070 3.687603 3.722139 1.419183 1.416726 2.835429 0.000000 3.722142 1.409325 3.687588 1.416840 2.834571 1.419202 2.417469 0.000000 3.687748 3.722040 1.409128 2.835056 1.419337 1.416777 2.417781 2.417223 0.000000 2.927987 2.839265 5.761158 1.517680 3.879895 3.884333 2.560511 2.563779 4.352730 0.000000 2.840174 5.760872 2.926203 3.884258 1.517702 3.879702 2.564120 4.352263 2.559971 5.122006 0.000000 5.761339 2.926240 2.841663 3.879648 3.884778 1.517562 4.352979 2.559646 2.564592 5.120679 5.121918 0.000000 2.953025 3.599203 6.271524 2.195401 4.260019 4.545343 2.914660 3.303477 4.883602 1.110522 5.354487 5.808274 0.000000 2.949903 3.601809 6.271699 2.195430 4.258953 4.546473 2.913119 3.304929 4.883699 1.110530 5.352705 5.810064 1.797074 0.000000 4.007411 2.331281 6.214829 2.155768 4.647966 4.060124 3.458479 2.641701 4.840164 1.100426 6.006010 5.045774 1.777045 1.777051 0.000000 3.599640 6.270614 2.950911 4.544640 2.195110 4.259191 3.303291 4.882475 2.913707 5.808880 1.110534 5.353850 5.914687 6.180503 6.656246 0.000000 3.603303 6.270651 2.946554 4.546110 2.195121 4.257609 3.305279 4.882461 2.911505 5.811272 1.110549 5.351283 6.184777 5.916703 6.657580 1.797157 0.000000 2.334137 6.216436 4.006091 4.062137 2.156816 4.649291 2.643778 4.841633 3.459002 5.049697 1.100490 6.007161 5.148552 5.144970 6.045855 1.776933 1.776960 0.000000 6.270529 2.947309 3.603683 4.257426 4.545744 2.194645 4.882611 2.911335 3.304843 5.349926 5.810171 1.110515 6.178436 5.913626 5.139885 6.183283 5.914094 6.657740 0.000000 6.217268 4.006121 2.336201 4.649398 4.063110 2.156703 4.842649 3.458711 2.644610 6.006330 5.049906 1.100446 6.657284 6.658450 6.043139 5.147967 5.144020 6.046957 1.777174 0.000000 6.270444 2.948946 3.602266 4.257981 4.545182 2.194640 4.882574 2.912152 3.304081 5.350821 5.809278 1.110512 5.911810 6.181151 5.141917 5.914823 6.179657 6.657842 1.797158 1.777180 0.000000 0.988084 4.809976 5.663034 2.493645 3.238718 4.700974 1.982161 3.895342 4.396891 2.404021 3.824971 6.198130 2.286828 2.283020 3.501542 4.561271 4.565110 3.293671 6.629197 6.786095 6.629368 0.000000 5.663545 0.988122 4.810722 3.239092 4.700755 2.493921 4.397086 1.982697 3.895544 3.824152 6.198156 2.402306 4.560905 4.563705 3.290743 6.630334 6.629669 6.785759 2.280785 3.499673 2.282686 5.709004 0.000000 4.808487 5.662878 0.988021 4.699711 2.492497 3.238672 3.894208 4.395999 1.981756 6.197231 2.401119 3.826313 6.629963 6.629694 6.783170 2.283906 2.278862 3.498558 4.565371 3.295940 4.563773 5.707377 5.709059 0.000000 C9H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,11,12,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0244632 1.0240932 0.5172576 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= 4656 NPrTT= 23724 LenC2= 4438 LenP2D= 15453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.81D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.854171218141 -574.928403213424 -0.074231995283 -575.098192516245 -0.169789302821 -575.105336464478 -0.007143948233 -575.109643652374 -0.004307187895 -575.110199133782 -0.000555481408 -575.110207969632 -0.000008835851 -575.110208738834 -0.000000769202 -575.110278463310 -0.000069724476 -575.110278792986 -0.000000329676 -575.110278782999 0.000000009987 -575.110278798091 -0.000000015092 -575.110278798740 -0.000000000649 -575.110278798896 -0.000000000156 -575.110278798895 0.000000000002 -575.110278798897 -0.000000000002 -575.110278799 16 5.723588847961e+02 -2.777110414794e+03 9.131756971924e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033401. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.52D+02 8.48D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 7.39D+01 1.31D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 2.00D-01 6.98D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 7.38D-05 1.61D-03. 45 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 9.05D-09 1.23D-05. 5 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 1.21D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 8.34D-16 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 340 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.468 0.000 134.472 0.005 -0.001 59.395 253.085 -0.002 253.138 0.013 -0.004 92.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT818.900S 2017-10-22T14:18:13.000+02:00 -18.78712 -18.78710 -18.78709 -9.95889 -9.95889 -9.95888 -9.90414 -9.90412 -9.90410 -9.89458 -9.89455 -9.89447 -0.96744 -0.96455 -0.96448 -0.77211 -0.70634 -0.70628 -0.63818 -0.61613 -0.61606 -0.53697 -0.53696 -0.52984 -0.45059 -0.43922 -0.43918 -0.39613 -0.39584 -0.37212 -0.37205 -0.35952 -0.35949 -0.33361 -0.33350 -0.33180 -0.32596 -0.31834 -0.31828 -0.30288 -0.29720 -0.29713 -0.23496 -0.17836 -0.17833 -0.01186 -0.01182 0.02208 0.04485 0.04492 0.10016 0.10315 0.10429 0.10430 0.13769 0.15194 0.15400 0.15409 0.17494 0.17498 0.18677 0.18688 0.18755 0.18765 0.19752 0.20745 0.23563 0.26334 0.26342 0.27497 0.27504 0.29805 0.30355 0.31775 0.32606 0.32620 0.35372 0.35387 0.36482 0.36613 0.36618 0.39856 0.39872 0.42610 0.42612 0.43910 0.45785 0.45797 0.47574 0.48876 0.48884 0.54871 0.54879 0.56669 0.58536 0.60116 0.63643 0.72994 0.73000 0.73301 0.73317 0.75506 0.76565 0.80445 0.80477 0.87600 0.89835 0.89844 0.93079 0.97063 0.97224 0.97263 0.97946 0.97969 1.04730 1.05527 1.07256 1.07263 1.07364 1.07371 1.14361 1.14382 1.19084 1.23360 1.24190 1.24242 1.28875 1.31800 1.31806 1.66522 1.75419 1.75422 22.28661 22.57259 22.57267 22.62908 22.62911 22.62935 22.71137 22.71153 22.82881 41.50076 41.53846 41.53849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.437369 -0.437756 -0.437286 0.159295 0.159518 0.159729 0.032454 0.033560 0.032927 -0.874336 -0.874527 -0.874228 0.225031 0.224729 0.296493 0.225071 0.224678 0.296449 0.224805 0.296308 0.224951 0.373174 0.373161 0.373169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.064195 -0.064596 -0.064117 0.159295 0.159518 0.159729 0.032454 0.033560 0.032927 -0.128082 -0.128329 -0.128164 0.00000 -9.33625848e-04 5.21668023e-04 5.66408069e-04 1.34467912e+02 -4.17233222e-04 1.34472296e+02 5.24938104e-03 -1.32190237e-03 5.93952345e+01 -0.0009 -0.0008 -0.0003 8.2182 9.2898 13.9737 112.3042 113.9494 136.9245 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 112.2632 113.9296 136.9205 144.6215 157.3686 161.5481 205.7508 271.9441 274.7057 285.5388 286.9338 305.2130 327.1097 333.5386 334.0489 365.6099 367.3200 450.1650 450.2611 542.7934 591.2106 632.4964 632.6423 647.0174 751.8507 839.9936 840.7435 1001.3367 1001.7589 1025.6195 1041.5609 1042.6742 1043.4520 1094.4181 1095.0484 1204.7030 1217.4156 1219.4552 1270.4733 1354.5514 1394.9224 1396.2146 1400.4701 1432.9033 1438.7852 1440.1528 1477.1846 1487.9117 1489.5432 1492.1179 1492.4102 1493.4021 1636.0616 1636.3562 2941.0256 2941.4658 2943.1411 3004.3524 3004.5551 3006.2048 3106.1398 3106.2518 3106.4440 3594.1394 3594.6628 3595.9970 2.6082 2.9268 1.1051 1.1516 2.2533 1.1816 5.7475 1.2471 1.2660 2.6828 2.6863 1.1110 3.3263 5.1235 5.1170 3.1492 3.0804 6.5726 6.5852 5.7397 5.5570 6.9707 6.9859 3.0367 5.2751 2.7065 2.7027 1.8961 1.8949 1.4862 1.4653 1.4398 1.4334 4.1121 4.1044 1.5522 1.4114 1.4083 5.2933 7.7584 1.2596 1.2658 1.6679 2.4199 1.9869 2.0050 1.0873 1.6559 1.6349 1.0446 1.0448 1.0445 7.0491 7.0319 1.0418 1.0419 1.0419 1.0982 1.0981 1.0981 1.0916 1.0914 1.0914 1.0653 1.0653 1.0653 0.0194 0.0224 0.0122 0.0142 0.0329 0.0182 0.1434 0.0543 0.0563 0.1289 0.1303 0.0610 0.2097 0.3358 0.3364 0.2480 0.2449 0.7848 0.7866 0.9963 1.1444 1.6430 1.6474 0.7490 1.7569 1.1252 1.1256 1.1201 1.1203 0.9211 0.9366 0.9222 0.9195 2.9019 2.8998 1.3273 1.2324 1.2339 5.0339 8.3872 1.4440 1.4539 1.9274 2.9274 2.4233 2.4501 1.3979 2.1599 2.1372 1.3702 1.3710 1.3725 11.1169 11.0938 5.3095 5.3112 5.3173 5.8401 5.8405 5.8468 6.2050 6.2048 6.2055 8.1082 8.1103 8.1165 0.0106 0.0606 2.0889 0.2192 1.5531 0.1471 3.6358 1.9121 0.6949 0.9252 0.9368 382.7927 0.0158 18.0069 18.0373 0.0826 0.1510 3.9762 4.0030 0.0000 0.0003 0.0002 0.0013 0.0002 5.0431 38.0392 37.4735 51.4663 50.4828 0.0277 3.6987 0.8190 0.3630 226.3991 226.7194 0.3895 108.0767 108.8421 0.0076 0.0142 26.8431 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