Gaussian 09 GINC-KIMIK2035 CBGUSER 000296911 EM64L-G09RevD.01 22-Apr-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 112.08500000000001 0 1 AuxInfo=1/0/N:7,8,5,6,9,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4s7;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11477.inp" -scrdir="/scratch/" chk=000296911.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 000296911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 21 3 4 9 10 5 7 11 6 8 12 6 13 14 15 16 8 17 18 19 20 1.4375 0.9761 1.5725 1.5731 1.5246 1.1091 1.5637 1.5312 1.0914 1.5637 1.5312 1.0907 1.5563 1.0989 1.0989 1.0989 1.0988 1.3462 1.07 1.0699 1.1038 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 3 3 3 4 4 9 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 13 4 4 4 5 5 15 3 3 8 4 4 7 1 1 1 2 2 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 21 4 9 10 9 10 10 5 7 11 7 11 11 6 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 8 17 17 7 18 18 2 19 20 19 20 20 110.3078 92.5698 114.7926 112.3425 116.0264 112.1545 108.3951 100.1856 100.6777 116.6786 105.7154 115.0525 116.3062 100.1603 100.7163 116.796 105.6939 115.0235 116.2325 103.2728 111.1203 111.5212 111.8177 112.0052 107.1775 103.2461 111.5251 111.1621 111.9958 111.8063 107.1797 107.6366 122.3292 130.0143 107.6184 122.362 130.0029 110.4234 108.8969 102.5377 113.3338 111.7722 109.3064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 21 21 21 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 7 7 7 11 11 11 2 2 5 5 11 11 2 2 2 8 8 8 12 12 12 2 2 6 6 12 12 3 3 3 13 13 13 14 14 14 3 3 17 17 1 1 1 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 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 2 19 20 5 7 11 5 7 11 5 7 11 6 8 12 6 8 12 6 8 12 1 19 20 1 19 20 1 19 20 6 13 14 6 13 14 6 13 14 8 17 8 17 8 17 5 15 16 5 15 16 5 15 16 7 18 7 18 7 18 4 15 16 4 15 16 4 15 16 4 18 4 18 -61.0036 64.04 179.7691 -58.3179 49.9778 176.8083 -178.6194 -70.3237 56.5068 56.9322 165.2279 -67.9416 58.3633 -49.913 -176.7513 177.641 69.3646 -57.4736 -57.0493 -165.3256 67.8361 -164.5395 72.981 -51.0762 89.1697 -33.3098 -157.367 -38.0341 -160.5137 75.4292 37.1336 -82.8976 157.5875 -67.1143 172.8546 53.3396 163.1155 43.0844 -76.4305 -33.8352 147.6378 70.0511 -108.4759 -160.9125 20.5605 -37.2292 -157.6581 82.7936 67.0458 -53.383 -172.9313 -163.3224 76.2488 -43.2995 33.5905 -147.7585 -70.276 108.3751 160.8015 -20.5475 0.0696 120.1764 -119.5105 119.6217 -120.2715 0.0416 -120.0535 0.0533 120.3664 0.1413 -178.3712 178.5161 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 3038 LenP2D= 11290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.97D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00469 0.00998 0.01176 0.01585 0.01749 0.02207 0.02331 0.03079 0.03503 0.04292 0.04340 0.04430 0.04587 0.04716 0.05063 0.05166 0.05382 0.06205 0.06694 0.06705 0.06886 0.07503 0.08984 0.09116 0.10190 0.11390 0.12065 0.12199 0.13566 0.14092 0.15720 0.17097 0.17627 0.21026 0.22013 0.22434 0.24875 0.25627 0.26511 0.26774 0.29083 0.30707 0.32595 0.32978 0.33289 0.33786 0.33805 0.33832 0.33954 0.34684 0.34874 0.37233 0.38348 0.41526 0.49091 0.52006 RFO step: Lambda=-1.48851269D-06. 1 2 3 0.00175881 0.00000233 0.00000000 0.00000473 0.00000435 0.00000435 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.79178 1.87131 2.96253 2.97073 2.89801 2.09321 2.98827 2.90006 2.08084 2.98946 2.89779 2.08296 2.96987 2.08843 2.08438 2.08417 2.08872 2.58047 2.06626 2.06641 2.09402 2.08532 1.89096 1.62297 2.02187 1.94406 2.04398 1.92866 1.89117 1.74495 1.76879 2.04286 1.84498 1.99515 2.03006 1.74076 1.77017 2.05337 1.84809 1.97918 2.03526 1.79642 1.92451 1.94617 1.94289 1.96719 1.88644 1.79512 1.94533 1.92490 1.96769 1.94412 1.88644 1.87334 2.17897 2.22484 1.87171 2.18162 2.22446 1.95566 1.93529 1.81244 1.93491 1.92354 1.89767 -1.10870 1.06349 3.09879 -1.03127 0.86072 3.08767 3.11975 -1.27145 0.95550 0.94792 2.83991 -1.21632 1.03526 -0.85920 -3.10099 -3.13362 1.25511 -0.98668 -0.95731 -2.85177 1.18962 3.06033 0.88793 -1.21393 1.17110 -1.00130 -3.10317 -1.02394 3.08685 0.98499 0.64665 -1.42753 2.75989 -1.18402 3.02499 0.92922 2.84373 0.76955 -1.32621 -0.58265 2.66936 1.23053 -1.80064 -2.81788 0.43413 -0.65697 -2.76960 1.41812 1.17455 -0.93809 -3.03355 -2.85548 1.31507 -0.78040 0.57343 -2.67281 -1.23657 1.80038 2.82678 -0.41946 0.00768 2.10497 -2.05392 2.06899 -2.11691 0.00739 -2.09116 0.00613 2.13042 0.00457 -3.02903 3.03196 -0.00164 -0.00012 0.00020 0.00000 -0.00001 -0.00006 -0.00001 -0.00005 0.00005 0.00007 0.00007 -0.00009 0.00010 0.00000 0.00007 0.00004 0.00007 0.00002 0.00004 0.00017 0.00014 0.00009 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00006 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 -0.00003 0.00008 0.00002 -0.00010 0.00007 -0.00007 0.00008 0.00014 -0.00010 -0.00005 0.00002 0.00001 -0.00011 0.00003 0.00000 -0.00002 0.00003 -0.00005 -0.00007 -0.00002 -0.00003 -0.00005 0.00000 -0.00003 -0.00007 0.00002 -0.00002 -0.00006 0.00003 -0.00002 -0.00006 0.00004 -0.00002 0.00000 0.00008 -0.00004 -0.00002 0.00005 -0.00003 -0.00001 0.00006 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00011 0.00004 0.00012 0.00004 0.00008 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00014 0.00003 0.00012 0.00001 0.00007 -0.00004 -0.00004 0.00002 0.00000 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00015 -0.00003 -0.00008 0.00004 0.00064 0.00014 -0.00031 -0.00021 -0.00004 0.00011 -0.00003 0.00021 -0.00003 0.00043 -0.00029 0.00006 0.00008 0.00000 -0.00009 -0.00005 -0.00006 0.00015 0.00001 0.00001 0.00006 -0.00013 0.00006 0.00004 0.00072 0.00021 -0.00009 0.00007 -0.00079 0.00023 0.00022 -0.00020 -0.00038 -0.00014 0.00028 0.00072 -0.00070 0.00026 0.00023 0.00011 -0.00051 -0.00033 0.00028 -0.00001 0.00006 -0.00029 0.00028 0.00018 0.00044 -0.00031 0.00003 -0.00042 0.00007 0.00008 0.00054 -0.00035 -0.00024 0.00024 -0.00028 -0.00029 0.00022 0.00002 0.00052 -0.00023 -0.00029 0.00132 0.00195 0.00172 -0.00030 -0.00059 -0.00018 -0.00048 -0.00076 -0.00035 -0.00016 -0.00044 -0.00003 -0.00132 -0.00158 -0.00051 -0.00049 -0.00075 0.00033 -0.00158 -0.00185 -0.00077 0.00391 0.00345 0.00362 0.00343 0.00297 0.00314 0.00408 0.00363 0.00379 0.00170 0.00168 0.00115 0.00149 0.00147 0.00094 0.00153 0.00151 0.00098 0.00298 0.00047 0.00319 0.00068 0.00289 0.00038 0.00222 0.00185 0.00168 0.00177 0.00141 0.00124 0.00137 0.00100 0.00083 0.00347 0.00109 0.00287 0.00049 0.00291 0.00053 -0.00234 -0.00169 -0.00188 -0.00218 -0.00152 -0.00171 -0.00198 -0.00133 -0.00152 -0.00397 -0.00159 -0.00126 0.00111 -0.00098 0.00007 0.00053 0.00004 -0.00012 -0.00014 -0.00045 0.00004 0.00015 -0.00011 0.00004 0.00010 -0.00008 0.00012 0.00020 0.00020 0.00012 -0.00018 0.00024 0.00019 0.00009 0.00022 0.00026 -0.00004 -0.00079 -0.00025 0.00058 -0.00034 0.00069 -0.00054 0.00038 0.00024 -0.00005 0.00017 -0.00024 -0.00049 0.00007 -0.00041 0.00034 0.00034 0.00011 0.00003 -0.00024 -0.00005 0.00029 0.00025 -0.00027 0.00016 -0.00001 0.00007 0.00009 0.00005 -0.00033 0.00010 -0.00092 0.00082 0.00008 -0.00088 0.00065 0.00016 -0.00009 0.00125 -0.00144 0.00004 0.00026 -0.00210 -0.00394 -0.00299 -0.00072 -0.00082 -0.00067 -0.00108 -0.00119 -0.00104 -0.00117 -0.00128 -0.00113 0.00038 0.00015 0.00022 -0.00036 -0.00060 -0.00053 0.00075 0.00052 0.00059 -0.00229 -0.00120 -0.00062 -0.00208 -0.00099 -0.00041 -0.00266 -0.00157 -0.00099 0.00054 0.00030 0.00084 0.00033 0.00009 0.00063 0.00056 0.00032 0.00086 0.00138 0.00132 0.00092 0.00086 0.00093 0.00087 -0.00002 -0.00022 0.00016 -0.00003 -0.00023 0.00015 0.00062 0.00043 0.00081 0.00090 -0.00054 0.00132 -0.00013 0.00050 -0.00095 -0.00038 -0.00025 -0.00059 -0.00051 -0.00038 -0.00072 -0.00047 -0.00034 -0.00068 -0.00133 0.00028 -0.00142 0.00019 -0.00033 0.00021 0.00023 -0.00017 -0.00016 -0.00003 -0.00048 0.00024 0.00012 0.00031 -0.00025 0.00016 0.00000 0.00012 0.00011 0.00014 0.00006 -0.00003 0.00026 0.00021 0.00014 0.00009 0.00032 0.00000 -0.00008 -0.00004 0.00049 -0.00027 -0.00010 -0.00031 0.00060 0.00004 -0.00043 0.00003 0.00004 0.00023 -0.00063 -0.00015 0.00056 0.00045 -0.00040 -0.00030 0.00004 -0.00006 0.00035 -0.00004 0.00000 0.00034 0.00043 -0.00024 0.00012 -0.00037 -0.00026 0.00018 -0.00037 0.00047 -0.00015 -0.00063 0.00037 -0.00013 0.00012 0.00127 -0.00092 -0.00018 -0.00002 -0.00078 -0.00199 -0.00126 -0.00102 -0.00141 -0.00085 -0.00156 -0.00195 -0.00139 -0.00133 -0.00172 -0.00116 -0.00093 -0.00143 -0.00029 -0.00085 -0.00135 -0.00020 -0.00083 -0.00133 -0.00019 0.00162 0.00225 0.00300 0.00135 0.00198 0.00273 0.00143 0.00206 0.00280 0.00224 0.00198 0.00199 0.00182 0.00156 0.00157 0.00209 0.00183 0.00184 0.00436 0.00179 0.00411 0.00153 0.00382 0.00124 0.00219 0.00164 0.00184 0.00174 0.00118 0.00139 0.00199 0.00143 0.00164 0.00437 0.00057 0.00419 0.00038 0.00340 -0.00040 -0.00273 -0.00195 -0.00247 -0.00269 -0.00191 -0.00243 -0.00245 -0.00167 -0.00219 -0.00530 -0.00129 -0.00270 0.00131 2.79145 1.87152 2.96275 2.97056 2.89785 2.09317 2.98779 2.90030 2.08097 2.98977 2.89754 2.08313 2.96987 2.08855 2.08449 2.08431 2.08878 2.58045 2.06652 2.06662 2.09416 2.08542 1.89128 1.62296 2.02179 1.94403 2.04446 1.92839 1.89107 1.74464 1.76939 2.04290 1.84455 1.99519 2.03011 1.74099 1.76954 2.05322 1.84865 1.97963 2.03486 1.79612 1.92455 1.94611 1.94324 1.96715 1.88645 1.79546 1.94575 1.92466 1.96781 1.94376 1.88618 1.87352 2.17860 2.22531 1.87156 2.18099 2.22483 1.95553 1.93541 1.81371 1.93399 1.92336 1.89765 -1.10948 1.06150 3.09753 -1.03229 0.85931 3.08682 3.11819 -1.27339 0.95411 0.94660 2.83820 -1.21748 1.03433 -0.86063 -3.10128 -3.13446 1.25376 -0.98689 -0.95814 -2.85310 1.18944 3.06195 0.89018 -1.21093 1.17245 -0.99932 -3.10044 -1.02251 3.08891 0.98779 0.64889 -1.42554 2.76188 -1.18220 3.02655 0.93078 2.84582 0.77138 -1.32438 -0.57829 2.67115 1.23464 -1.79911 -2.81406 0.43537 -0.65477 -2.76797 1.41996 1.17629 -0.93690 -3.03216 -2.85349 1.31650 -0.77876 0.57780 -2.67224 -1.23238 1.80076 2.83018 -0.41986 0.00496 2.10302 -2.05639 2.06630 -2.11882 0.00496 -2.09361 0.00446 2.12823 -0.00073 -3.03032 3.02926 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000056 0.008112 0.001759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.560231e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 21 3 4 9 10 5 7 11 6 8 12 6 13 14 15 16 8 17 18 19 20 1.4773 0.9903 1.5677 1.572 1.5336 1.1077 1.5813 1.5346 1.1011 1.582 1.5334 1.1023 1.5716 1.1051 1.103 1.1029 1.1053 1.3655 1.0934 1.0935 1.1081 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 3 3 3 4 4 9 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 13 4 4 4 5 5 15 3 3 8 4 4 7 1 1 1 2 2 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 21 4 9 10 9 10 10 5 7 11 7 11 11 6 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 8 17 17 7 18 18 2 19 20 19 20 20 108.3442 92.9891 115.8445 111.3867 117.1113 110.5038 108.356 99.9785 101.3441 117.0472 105.7098 114.3139 116.3139 99.7382 101.4231 117.6496 105.8876 113.3987 116.6118 102.9273 110.2664 111.5074 111.3193 112.7117 108.0853 102.853 111.459 110.2884 112.7404 111.3901 108.085 107.3346 124.846 127.4741 107.241 124.9975 127.452 112.0511 110.8837 103.8451 110.8622 110.2105 108.7285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 21 21 21 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 7 7 7 11 11 11 2 2 5 5 11 11 2 2 2 8 8 8 12 12 12 2 2 6 6 12 12 3 3 3 13 13 13 14 14 14 3 3 17 1 1 1 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 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 2 19 20 5 7 11 5 7 11 5 7 11 6 8 12 6 8 12 6 8 12 1 19 20 1 19 20 1 19 20 6 13 14 6 13 14 6 13 14 8 17 8 17 8 17 5 15 16 5 15 16 5 15 16 7 18 7 18 7 18 4 15 16 4 15 16 4 15 16 4 18 4 -63.5237 60.9336 177.5476 -59.0872 49.3159 176.9106 178.7485 -72.8485 54.7462 54.312 162.7151 -69.6903 59.3163 -49.2283 -177.6735 -179.5429 71.9125 -56.5327 -54.8498 -163.3943 68.1605 175.344 50.8747 -69.5533 67.0989 -57.3704 -177.7984 -58.6672 176.8635 56.4355 37.0502 -81.7913 158.13 -67.8395 173.3189 53.2403 162.9337 44.0922 -75.9865 -33.3835 152.943 70.5042 -103.1694 -161.4527 24.8738 -37.6413 -158.6864 81.2521 67.2967 -53.7483 -173.8098 -163.6069 75.348 -44.7135 32.8552 -153.1405 -70.85 103.1543 161.9624 -24.0333 0.4402 120.6056 -117.6812 118.5445 -121.29 0.4231 -119.8145 0.351 122.0641 0.2617 -173.5507 173.7186 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:7,8,5,6,9,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4s7;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.433116 0.000000 3.843385 1.572459 0.000000 3.337170 1.573111 2.273571 0.000000 4.818685 2.405706 1.563699 2.445879 0.000000 4.552753 2.405761 2.446333 1.563698 1.556267 0.000000 4.343359 2.389453 1.531213 2.324785 2.467150 2.861133 0.000000 4.089811 2.390627 2.325052 1.531214 2.859348 2.466800 1.346181 0.000000 1.437453 1.524570 2.609119 2.627486 3.838604 3.847000 3.000780 3.012021 0.000000 2.516983 1.109134 2.242498 2.240714 2.617978 2.616212 3.389706 3.389627 2.149817 0.000000 4.184946 2.281414 1.091396 3.321270 2.254246 3.437640 2.239858 3.293184 2.945606 2.724482 0.000000 3.256359 2.282813 3.320961 1.090678 3.436869 2.253340 3.291556 2.238433 2.977216 2.722883 4.327751 0.000000 5.067443 2.839242 2.211592 3.207631 1.098920 2.213778 3.443798 3.879433 4.259948 2.621279 2.532418 4.085189 0.000000 5.809859 3.377184 2.216650 3.212464 1.098920 2.216122 2.662745 3.206634 4.716234 3.705314 2.729162 4.211031 1.768772 0.000000 5.472493 3.377593 3.213668 2.216680 2.215987 1.098896 3.210046 2.662696 4.727181 3.703496 4.213069 2.727229 2.962035 2.379602 0.000000 4.676734 2.838630 3.207062 2.212062 2.213577 1.098843 3.880512 3.443838 4.270781 2.617826 4.084150 2.533281 2.372874 2.962473 1.768715 0.000000 5.152752 3.361639 2.289544 3.380961 3.214276 3.817665 1.070033 2.193066 3.746639 4.346444 2.609863 4.310617 4.146042 3.114169 4.023835 4.863857 0.000000 4.714613 3.363308 3.381060 2.289817 3.815133 3.213410 2.192886 1.069943 3.764833 4.346323 4.312256 2.608743 4.862110 4.018994 3.113053 4.146056 2.721976 0.000000 2.076640 2.208129 3.014738 2.768408 4.301254 4.186494 2.821796 2.670277 1.103818 3.080667 3.448009 3.029477 4.932494 5.029923 4.880287 4.778944 3.431154 3.176489 0.000000 1.995594 2.191239 2.825281 3.553891 4.209544 4.571627 3.399777 3.784586 1.106932 2.615718 2.729820 4.037933 4.486541 5.031324 5.493714 4.997025 3.935203 4.590851 1.803233 0.000000 0.976124 2.634242 4.160215 3.076059 4.927466 4.348114 4.516868 3.971099 1.998259 2.720542 4.708000 2.690750 5.244649 5.918414 5.178305 4.393851 5.410255 4.461409 2.375801 2.837307 0.000000 2.8656129 1.3039737 1.2467560 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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 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 -18.74403 -9.92772 -9.90502 -9.90259 -9.89808 -9.89294 -9.89224 -9.89150 -9.89053 -0.92642 -0.80616 -0.67404 -0.65885 -0.64976 -0.57876 -0.52510 -0.49629 -0.46785 -0.46478 -0.45016 -0.41100 -0.38656 -0.37573 -0.35153 -0.33797 -0.32884 -0.30808 -0.30163 -0.29525 -0.27948 -0.26048 -0.25594 -0.21981 -0.19763 -0.02402 0.04657 0.09139 0.10530 0.10777 0.12113 0.12307 0.12973 0.14271 0.14613 0.15164 0.15745 0.17191 0.17987 0.19405 0.20177 0.21356 0.22180 0.23376 0.25219 0.25888 0.27025 0.28102 0.29626 0.30617 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-0.22790 -0.27112 0.47412 -0.17251 -0.10274 0.05031 -0.13302 -0.06245 -0.15275 0.02635 0.19497 -0.31834 -0.24254 -0.02576 0.00104 0.00414 -0.03186 0.02462 0.01626 0.02032 -0.01587 -0.03658 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 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|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 1.13229 0.85953 0.94361 0.89172 1.16544 1.19255 1.10334 0.42785 0.40448 0.30805 1.17441 0.81402 0.72841 0.58120 0.87008 0.89285 0.83445 0.00420 0.21065 0.04785 1.17436 0.81409 0.72560 0.61169 0.84222 0.85591 0.91353 0.06068 0.03474 0.22544 1.17436 0.81408 0.72626 0.60167 0.85787 0.86760 0.88619 0.12229 0.06262 0.14416 1.17433 0.81420 0.72622 0.61756 0.89569 0.88111 0.87346 0.16803 0.17533 0.13689 1.17433 0.81419 0.72632 0.61921 0.87679 0.90371 0.86933 0.14468 0.20384 0.13094 1.17444 0.81410 0.75505 0.50241 0.78446 0.90514 0.90427 0.23841 0.15592 0.00820 1.17443 0.81410 0.75383 0.50278 0.78494 0.86265 0.94893 0.22954 0.06524 0.11506 1.17437 0.81416 0.74403 0.61984 0.79553 0.84793 0.95731 0.07707 0.09455 0.25259 0.51409 0.24116 0.52245 0.22593 0.52386 0.24031 0.51798 0.24961 0.51775 0.25823 0.51769 0.25619 0.51811 0.25080 0.52370 0.22487 0.52389 0.22549 0.51673 0.27199 0.51627 0.27398 0.49822 0.17088 1.9018 0.0265 0.9880 2.1433 -64.4067 -53.0824 -51.0428 0.2880 -4.3566 1.9118 -8.2294 3.0949 5.1345 0.2880 -4.3566 1.9118 33.6996 -1.6736 4.4607 0.0121 -3.3982 13.2051 -5.3491 -1.7970 0.8268 -5.2526 -983.4317 -325.5694 -275.2318 1.0825 -50.0099 -17.7128 1.9804 -7.1296 -2.4462 -193.9488 -176.1033 -99.4888 18.7705 -9.4924 -5.5233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:7,8,5,6,9,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4s7;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.497106 0.000000 3.924094 1.567702 0.000000 3.194944 1.572044 2.277288 0.000000 4.892597 2.411931 1.581325 2.465473 0.000000 4.508751 2.411472 2.466255 1.581953 1.571585 0.000000 4.304857 2.399853 1.534643 2.336106 2.483926 2.887348 0.000000 3.930255 2.403673 2.338498 1.533445 2.882237 2.486399 1.365528 0.000000 1.477349 1.533561 2.627851 2.649614 3.863890 3.872324 3.063655 3.078514 0.000000 2.724371 1.107678 2.225110 2.217686 2.580318 2.570413 3.385297 3.383627 2.156077 0.000000 4.364229 2.289133 1.101136 3.335466 2.268691 3.462132 2.250736 3.319038 2.965635 2.726881 0.000000 3.033372 2.300988 3.338797 1.102257 3.458110 2.258872 3.321213 2.254040 3.014740 2.717460 4.357276 0.000000 5.194915 2.828485 2.220950 3.219172 1.105147 2.225788 3.458672 3.899886 4.249199 2.563795 2.536086 4.095448 0.000000 5.868702 3.387255 2.235205 3.239435 1.103006 2.241667 2.680847 3.235652 4.753970 3.672632 2.740524 4.240304 1.787399 0.000000 5.376332 3.389085 3.246041 2.235067 2.241940 1.102896 3.249660 2.687652 4.767652 3.662397 4.251525 2.724589 2.990134 2.423790 0.000000 4.632957 2.822183 3.214057 2.221907 2.226804 1.105304 3.901527 3.460996 4.254356 2.542572 4.092703 2.526213 2.376512 2.994829 1.787434 0.000000 5.191047 3.422631 2.338426 3.406020 3.231165 3.835712 1.093419 2.208403 3.886608 4.392569 2.679870 4.353364 4.174554 3.105806 4.034160 4.885944 0.000000 4.566261 3.427846 3.408187 2.338941 3.829567 3.234951 2.208264 1.093499 3.909090 4.390137 4.350705 2.684535 4.882957 4.016635 3.113585 4.180489 2.695722 0.000000 2.139531 2.188621 2.835397 2.908880 4.228846 4.263414 2.718626 2.769208 1.108107 3.088067 3.174007 3.312645 4.819141 4.941497 4.991317 4.859161 3.343616 3.423635 0.000000 2.044631 2.176880 2.965275 3.584647 4.268848 4.582432 3.677324 3.997654 1.103505 2.469372 2.898535 4.030528 4.443794 5.152282 5.554700 4.886922 4.363385 4.887415 1.797461 0.000000 0.990254 2.702706 4.142323 2.869311 4.960501 4.292873 4.274591 3.597921 2.020895 3.053710 4.784457 2.427880 5.396382 5.890518 5.020073 4.440593 5.192738 4.054929 2.404109 2.873830 0.000000 2.8238159 1.2942383 1.2506408 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3081 NPrTT= 15450 LenC2= 3038 LenP2D= 11282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.03D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.507001215304 -386.553218127651 -0.046216912347 -386.694643380681 -0.141425253030 -386.695858445269 -0.001215064588 -386.698148045116 -0.002289599847 -386.698187021643 -0.000038976528 -386.698193064380 -0.000006042737 -386.698194027389 -0.000000963009 -386.697932063079 0.000261964309 -386.697932373181 -0.000000310102 -386.697932369553 0.000000003628 -386.697932382438 -0.000000012885 -386.697932383052 -0.000000000614 -386.697932383376 -0.000000000324 -386.697932383387 -0.000000000012 -386.697932383386 0.000000000002 -386.697932383 16 3.850455844527e+02 -1.834196663149e+03 5.956100471033e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22532216. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.48217632e-01 1.04260843e-02 3.88706257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.024659584 0.012702100 -0.003962282 0.009391463 -0.007627577 -0.001927616 -0.004246937 0.004526437 0.006161183 -0.001940083 -0.002803031 -0.007863346 0.005760125 -0.000413307 -0.003853208 0.003955655 0.004227238 0.004784102 -0.003372553 0.004111611 -0.014534484 -0.007920166 0.012528132 0.005616021 -0.000428963 -0.005052568 -0.006792151 0.000431499 -0.001587363 -0.000366075 -0.000527993 -0.001727580 -0.005919846 -0.002461441 0.003548484 0.006673260 -0.001549090 0.003115133 -0.002763231 0.002828110 -0.001741955 -0.000418814 0.001911782 -0.000415181 0.002593960 -0.001702333 0.004147134 -0.000877669 0.007539073 -0.015553297 -0.000679105 0.004441076 -0.009827788 0.013590467 0.006120556 -0.004698765 -0.001715580 0.004878467 -0.001970034 0.001239981 0.001551339 0.004512179 0.011014434 0.024659584 0.006612964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -386.703950327115 -386.704083997549 -0.000133670433 -386.704078659237 0.000005338312 -386.704086468984 -0.000007809748 -386.703885344261 0.000201124723 -386.703885474840 -0.000000130578 -386.703885525510 -0.000000050670 -386.703885763764 -0.000000238254 -386.703885771711 -0.000000007947 -386.703885771873 -0.000000000162 -386.703885771889 -0.000000000016 -386.703885771889 0.000000000000 -386.703885772 12 3.846804887642e+02 -1.828153754917e+03 5.927909496669e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22531907. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -18.748671 -9.930728 -9.909787 -9.908685 -9.901524 -9.898170 -9.897577 -9.896318 -9.896014 -0.913169 -0.803754 -0.671291 -0.659903 -0.648294 -0.577484 -0.523851 -0.493092 -0.464520 -0.463030 -0.446572 -0.407697 -0.388418 -0.372267 -0.344727 -0.337823 -0.327013 -0.309657 -0.301124 -0.295149 -0.282122 -0.265418 -0.262737 -0.217252 -0.201149 -0.027351 0.042151 0.083680 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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 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 H 1S|2S|11 H 1S|2S|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 1.13238 0.85947 0.94823 0.90764 1.16070 1.25763 1.01074 0.44906 0.48566 0.23222 1.17441 0.81403 0.72800 0.57689 0.86413 0.89592 0.83673 -0.01495 0.18175 0.07191 1.17438 0.81411 0.72534 0.61690 0.83811 0.85284 0.91028 0.05652 0.04195 0.22224 1.17439 0.81410 0.72513 0.61098 0.85368 0.86489 0.88078 0.13997 0.06849 0.12713 1.17436 0.81421 0.72578 0.62645 0.88918 0.87275 0.87096 0.16599 0.16924 0.14195 1.17436 0.81419 0.72588 0.63132 0.86792 0.89730 0.86696 0.14210 0.19716 0.14085 1.17448 0.81412 0.75399 0.52051 0.78242 0.89421 0.89448 0.24341 0.14983 0.00702 1.17447 0.81412 0.75291 0.51688 0.78163 0.85582 0.93657 0.23141 0.05674 0.11604 1.17441 0.81417 0.74068 0.63568 0.80646 0.87863 0.89885 0.08794 0.14238 0.19772 0.51607 0.25029 0.51818 0.23774 0.51897 0.25122 0.51532 0.25579 0.51567 0.26187 0.51570 0.26055 0.51515 0.25625 0.51369 0.24781 0.51374 0.24782 0.51322 0.27902 0.51710 0.26964 0.49186 0.17572 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.443719 -0.128812 -0.252670 -0.259539 -0.450860 -0.458045 -0.234481 -0.236590 -0.376913 0.233639 0.244080 0.229805 0.228887 0.222465 0.223757 0.228607 0.238502 0.238440 0.207765 0.213263 0.332421 0.00000 8.92975936e-01 -1.26978689e-01 2.24942514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2697 -0.3227 0.5717 2.3628 -65.1949 -54.1042 -49.9183 1.4271 -2.5365 1.0240 -8.7891 2.3016 6.4875 1.4271 -2.5365 1.0240 39.7753 -3.7718 3.4274 4.3705 -8.7397 6.4682 -7.9947 -0.7394 -0.6012 -3.0139 -998.0779 -325.1709 -281.5488 13.5648 -16.4937 -15.4465 -1.8619 1.0614 -4.0528 -202.5932 -167.2945 -102.2318 9.9240 -2.0524 -7.9125 0 -386.7038858 5.974E-9 1.354E-4 -6.5344688,1.7111598,4.8233091,1.0610122,-1.8858263,0.7613308 C01 [X(C8H12O1)] 0.8929759 -0.1269787 0.2249425 @ 0.000140599 -0.000016639 -0.000181324 -0.000093883 -0.000175969 0.000163661 -0.000121048 0.000065231 -0.000009070 0.000289391 0.000081436 -0.000106845 -0.000092245 0.000011377 -0.000033023 0.000074581 -0.000155817 0.000020992 0.000293196 0.000186135 0.000136117 -0.000528126 -0.000037078 -0.000195925 -0.000367283 0.000271352 -0.000103733 0.000010473 0.000024247 0.000061007 -0.000017685 -0.000011976 -0.000071623 -0.000080510 -0.000035390 0.000101211 -0.000016778 0.000041911 -0.000063840 0.000036864 -0.000016622 0.000002538 0.000083325 0.000039197 0.000033578 -0.000004564 0.000020405 -0.000008971 0.000134648 -0.000115716 -0.000088229 -0.000002585 0.000002134 0.000153676 0.000125374 -0.000073320 0.000040472 0.000116608 -0.000077150 -0.000057622 0.000019649 -0.000027749 0.000206954 112.08500000000001 AuxInfo=1/0/N:7,8,5,6,9,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4s7;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000296911 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:7,8,5,6,9,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4s7;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11905.inp" -scrdir="/scratch/" chk=000296911-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 000296911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 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 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 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 (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| 0.000553 0.000197 0.066712 0.014391 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.114664e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 463.9784026600 114 264 114 34 34 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:7,8,5,6,9,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4s7;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.497106 0.000000 3.924094 1.567702 0.000000 3.194944 1.572043 2.277288 0.000000 4.892597 2.411931 1.581325 2.465473 0.000000 4.508751 2.411471 2.466256 1.581953 1.571585 0.000000 4.304857 2.399853 1.534644 2.336106 2.483926 2.887348 0.000000 3.930255 2.403673 2.338498 1.533446 2.882237 2.486399 1.365528 0.000000 1.477348 1.533562 2.627851 2.649614 3.863890 3.872324 3.063655 3.078515 0.000000 2.724371 1.107678 2.225109 2.217686 2.580318 2.570413 3.385297 3.383627 2.156077 0.000000 4.364229 2.289133 1.101135 3.335465 2.268692 3.462131 2.250736 3.319038 2.965635 2.726880 0.000000 3.033372 2.300988 3.338797 1.102257 3.458111 2.258872 3.321213 2.254041 3.014740 2.717460 4.357276 0.000000 5.194916 2.828486 2.220951 3.219172 1.105147 2.225788 3.458672 3.899887 4.249200 2.563796 2.536087 4.095449 0.000000 5.868702 3.387255 2.235205 3.239435 1.103006 2.241667 2.680847 3.235652 4.753970 3.672632 2.740524 4.240304 1.787399 0.000000 5.376332 3.389085 3.246042 2.235067 2.241940 1.102896 3.249660 2.687652 4.767653 3.662397 4.251525 2.724589 2.990134 2.423791 0.000000 4.632956 2.822183 3.214057 2.221907 2.226805 1.105304 3.901528 3.460997 4.254356 2.542571 4.092703 2.526213 2.376512 2.994830 1.787434 0.000000 5.191047 3.422631 2.338426 3.406021 3.231165 3.835712 1.093419 2.208402 3.886608 4.392569 2.679870 4.353364 4.174554 3.105807 4.034160 4.885945 0.000000 4.566261 3.427846 3.408187 2.338941 3.829567 3.234950 2.208264 1.093498 3.909091 4.390136 4.350704 2.684535 4.882957 4.016635 3.113584 4.180489 2.695721 0.000000 2.139532 2.188621 2.835397 2.908880 4.228846 4.263414 2.718626 2.769209 1.108107 3.088067 3.174007 3.312645 4.819141 4.941498 4.991317 4.859161 3.343615 3.423634 0.000000 2.044632 2.176881 2.965274 3.584647 4.268848 4.582432 3.677324 3.997654 1.103505 2.469372 2.898534 4.030528 4.443795 5.152282 5.554700 4.886922 4.363384 4.887414 1.797462 0.000000 0.990254 2.702706 4.142323 2.869311 4.960502 4.292873 4.274592 3.597922 2.020895 3.053710 4.784457 2.427879 5.396383 5.890518 5.020074 4.440593 5.192738 4.054930 2.404110 2.873830 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:7,8,5,6,9,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:21OCCCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4s7;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.8238155 1.2942381 1.2506406 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= 3081 NPrTT= 15450 LenC2= 3038 LenP2D= 11282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.03D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.523382671040 -386.565152117287 -0.041769446247 -386.699107749182 -0.133955631895 -386.700794361513 -0.001686612331 -386.703509930690 -0.002715569177 -386.703564111350 -0.000054180659 -386.703569924287 -0.000005812938 -386.703837656152 -0.000267731865 -386.703837511618 0.000000144534 -386.703837897526 -0.000000385907 -386.703838077583 -0.000000180058 -386.703838079060 -0.000000001476 -386.703838079196 -0.000000000137 -386.703838079196 0.000000000001 -386.703838079208 -0.000000000012 -386.703838079 15 3.846806132650e+02 -1.828153864730e+03 5.927910107261e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22532099. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22533649. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.12D-15 1.52D-09 XBig12= 9.47D+01 3.53D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 9.95D+00 6.81D-01. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 2.29D-02 1.92D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 5.19D-06 2.12D-04. 29 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 3.37D-10 2.00D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 1.79D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.071 -0.742 78.770 2.392 -2.929 80.546 121.579 -8.252 136.492 8.101 -14.484 149.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT579.500S 2018-04-22T02:29:59.000+02:00 -18.74868 -9.93074 -9.90977 -9.90869 -9.90152 -9.89816 -9.89756 -9.89631 -9.89601 -0.91317 -0.80374 -0.67128 -0.65991 -0.64829 -0.57749 -0.52385 -0.49309 -0.46451 -0.46303 -0.44658 -0.40770 -0.38842 -0.37227 -0.34473 -0.33782 -0.32701 -0.30966 -0.30112 -0.29515 -0.28211 -0.26542 -0.26274 -0.21725 -0.20115 -0.02733 0.04215 0.08370 0.10249 0.10392 0.11479 0.11831 0.12686 0.13577 0.14414 0.15151 0.15433 0.16889 0.17785 0.19258 0.19862 0.20597 0.21538 0.22320 0.24697 0.25025 0.26868 0.28255 0.28871 0.30455 0.30713 0.32139 0.33579 0.35877 0.36498 0.37765 0.38603 0.39508 0.42311 0.42625 0.44201 0.44938 0.46725 0.46882 0.50453 0.52825 0.53158 0.55781 0.57505 0.61660 0.64486 0.66156 0.68261 0.75937 0.80889 0.87216 0.89796 0.91067 0.96480 0.97447 1.00909 1.02918 1.05784 1.06558 1.09776 1.10914 1.13996 1.17034 1.19351 1.19725 1.23611 1.28150 1.30128 1.35976 1.49522 1.66727 22.41450 22.52662 22.59291 22.59962 22.63812 22.66224 22.66883 22.70216 41.49714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.443700 -0.129139 -0.252431 -0.259372 -0.451276 -0.457667 -0.234539 -0.236641 -0.376926 0.233715 0.244063 0.229789 0.228944 0.222545 0.223689 0.228514 0.238505 0.238442 0.207788 0.213271 0.332427 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.111273 0.104576 -0.008368 -0.029583 0.000213 -0.005464 0.003966 0.001800 0.044133 0.00000 -8.85182880e-01 9.73924554e-02 2.65727921e-01 8.10707880e+01 -7.42228717e-01 7.87698853e+01 2.39245335e+00 -2.92887709e+00 8.05463510e+01 -24.0851 -18.6358 0.0001 0.0003 0.0005 18.9040 69.9792 164.3183 236.5066 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 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 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