Gaussian 09 GINC-KIMIK2033 CBGUSER 000235639 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:9,6,7,8,5,4,3,2,1/E:(2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s5;s8;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30479.inp" -scrdir="/scratch/" chk=000235639.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 000235639 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 26 3 5 10 4 6 7 11 12 8 13 14 15 16 17 18 19 20 9 21 22 23 24 25 1.431 0.9882 1.5002 1.4952 1.0274 1.5612 1.542 1.5333 1.1039 1.1043 1.5385 1.1111 1.1131 1.0954 1.0939 1.0953 1.0929 1.0959 1.1001 1.5256 1.1095 1.1071 1.0959 1.0965 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 5 2 2 2 4 4 6 1 1 1 3 3 11 2 2 2 8 8 13 3 3 3 15 15 16 3 3 3 18 18 19 5 5 5 9 9 21 8 8 8 23 23 24 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 26 5 10 10 4 6 7 6 7 7 3 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 109.5055 115.5047 109.4183 109.5106 105.017 112.3596 111.2976 108.4875 109.2027 110.2728 111.7966 108.2872 103.345 111.9353 111.6323 109.4561 109.7123 112.8798 107.5866 110.0563 109.6168 106.8866 111.4265 112.3328 111.2964 107.2956 106.7968 107.4076 112.73 111.0901 110.475 107.479 108.2061 106.6066 111.1179 109.55 110.4221 109.9513 109.8442 105.82 111.8629 111.6675 111.038 107.4834 107.3468 107.1987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 5 5 5 10 10 10 3 3 3 10 10 10 2 2 2 6 6 6 7 7 7 2 2 2 4 4 4 7 7 7 2 2 2 4 4 4 6 6 6 2 2 2 13 13 13 14 14 14 5 5 5 21 21 21 22 22 22 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 11 12 4 6 7 4 6 7 8 13 14 8 13 14 1 11 12 1 11 12 1 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 -45.8286 77.9427 -166.0217 -166.1559 76.1112 -48.1162 69.7511 -47.9817 -172.2092 -167.6705 -44.5363 73.1415 -43.6257 79.5084 -162.8138 62.5857 -59.1067 177.8006 -177.0831 61.2244 -61.8683 -56.8631 -178.5556 58.3518 178.8431 58.4133 -62.0685 63.1882 -57.2416 -177.7234 -56.3637 -176.7935 62.7247 67.5601 -171.7366 -53.6387 -176.956 -56.2526 61.8452 -57.8385 62.8649 -179.0373 -176.6065 -54.9171 61.2451 58.6104 -179.7002 -63.5381 -58.6738 63.0155 179.1777 -60.2372 60.2758 179.8597 178.3079 -61.1791 58.4048 62.2462 -177.2408 -57.6569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3778 LenP2D= 13197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.12D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00254 0.00309 0.00357 0.00408 0.00426 0.00570 0.01769 0.02532 0.03538 0.04212 0.04340 0.04819 0.05379 0.05389 0.05428 0.05453 0.05496 0.05527 0.05549 0.05688 0.05736 0.06077 0.06673 0.08317 0.08870 0.11416 0.12091 0.12165 0.12523 0.12959 0.14916 0.15554 0.15770 0.15985 0.15999 0.16000 0.16000 0.16000 0.16011 0.16106 0.16535 0.17117 0.21726 0.22168 0.23377 0.24377 0.28197 0.28538 0.28927 0.30037 0.31808 0.32026 0.32385 0.32541 0.32744 0.32912 0.33080 0.33265 0.33692 0.34068 0.34098 0.34135 0.34150 0.34185 0.34296 0.34418 0.34983 0.37785 0.41735 0.43192 0.46478 RFO step: Lambda=-7.98025970D-07. 1 2 3 0.00286755 0.00000473 0.00000000 0.00000338 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.75601 1.90436 2.84996 2.80473 1.95340 2.95150 2.92879 2.92004 2.10808 2.08651 2.91511 2.11153 2.08823 2.09074 2.09270 2.08956 2.08664 2.08739 2.08623 2.91696 2.09177 2.09828 2.09063 2.09012 2.08760 1.79075 2.08087 1.90475 1.91478 1.81102 1.96399 1.92049 1.92209 1.91062 1.93178 1.92158 1.93525 1.87515 1.90460 1.93375 1.89338 1.92557 1.96934 1.89742 1.90061 1.90207 1.86701 1.93871 1.93743 1.93773 1.88015 1.88007 1.88738 1.95476 1.91020 1.92760 1.87930 1.90579 1.88426 1.96128 1.89510 1.90867 1.92513 1.91019 1.86067 1.94164 1.93820 1.93977 1.88012 1.88118 1.88024 -0.61015 1.49933 -2.71754 -2.85971 1.34613 -0.81697 1.20525 -0.87210 -3.03520 -3.06804 -0.93778 1.13030 -0.85451 1.27574 -2.93936 0.86035 -1.26742 2.93216 2.96622 0.83845 -1.24516 -1.18927 2.96615 0.88254 3.09355 1.00201 -1.09800 1.08229 -1.00924 -3.10925 -1.03281 -3.12435 1.05884 1.14075 -3.05962 -0.98749 3.12038 -1.08000 0.99214 -1.04093 1.04188 3.11401 -3.13119 -0.99682 1.02705 0.98169 3.11606 -1.14325 -1.04917 1.08521 3.10908 -1.04945 1.04452 3.13738 3.11646 -1.07276 1.02010 1.07463 -3.11460 -1.02173 -0.00014 -0.00006 0.00020 0.00012 0.00007 0.00005 -0.00010 0.00000 -0.00002 0.00001 -0.00005 -0.00001 -0.00005 0.00004 0.00005 0.00005 0.00001 0.00006 0.00000 -0.00004 0.00002 0.00003 0.00004 0.00004 0.00003 -0.00015 0.00012 0.00001 -0.00010 -0.00005 -0.00001 0.00009 0.00002 -0.00004 -0.00003 -0.00020 0.00008 0.00008 -0.00004 0.00009 -0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00006 0.00001 -0.00003 -0.00001 0.00005 0.00005 -0.00007 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00011 -0.00002 0.00006 -0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00005 0.00000 0.00005 0.00003 -0.00002 0.00003 0.00001 -0.00007 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00001 0.00001 -0.00001 0.00004 0.00006 0.00004 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00012 0.00025 0.00009 -0.00018 0.00003 -0.00006 -0.00001 0.00010 0.00005 -0.00001 0.00004 0.00004 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00029 0.00033 -0.00001 0.00005 -0.00036 0.00001 0.00014 0.00017 -0.00001 0.00002 -0.00042 0.00002 0.00016 -0.00004 0.00024 0.00004 -0.00008 0.00006 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 -0.00006 0.00003 0.00006 0.00004 -0.00005 -0.00003 -0.00009 -0.00005 0.00011 0.00012 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00003 -0.00002 -0.00008 0.00002 0.00005 0.00006 0.00222 0.00190 0.00206 0.00124 0.00124 0.00110 0.00089 0.00089 0.00075 -0.00094 -0.00099 -0.00091 -0.00062 -0.00067 -0.00059 -0.00144 -0.00118 -0.00135 -0.00154 -0.00128 -0.00145 -0.00141 -0.00115 -0.00132 -0.00042 -0.00040 -0.00038 -0.00009 -0.00008 -0.00006 -0.00021 -0.00019 -0.00017 0.00010 -0.00002 0.00005 -0.00026 -0.00038 -0.00030 -0.00004 -0.00016 -0.00008 -0.00036 -0.00037 -0.00029 -0.00037 -0.00037 -0.00030 -0.00033 -0.00034 -0.00026 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00005 -0.00004 -0.00058 -0.00017 0.00034 0.00055 0.00008 0.00040 -0.00046 -0.00016 -0.00022 0.00012 -0.00023 -0.00011 -0.00007 0.00020 0.00012 0.00018 0.00008 0.00018 0.00008 -0.00020 0.00008 0.00007 0.00010 0.00012 0.00014 -0.00128 -0.00018 0.00021 -0.00064 0.00006 0.00024 0.00074 -0.00048 -0.00072 0.00013 -0.00064 -0.00002 0.00090 -0.00019 -0.00018 0.00015 0.00017 -0.00048 -0.00007 0.00021 -0.00016 0.00034 -0.00010 -0.00005 0.00057 -0.00018 -0.00028 0.00001 0.00058 0.00032 -0.00029 -0.00021 -0.00034 -0.00008 -0.00006 0.00009 0.00006 -0.00006 0.00011 -0.00015 0.00007 -0.00003 0.00025 0.00000 -0.00014 -0.00016 0.00256 0.00188 0.00259 -0.00302 -0.00260 -0.00349 -0.00215 -0.00173 -0.00262 0.00613 0.00618 0.00627 0.00565 0.00571 0.00579 -0.00104 -0.00049 -0.00044 -0.00097 -0.00041 -0.00036 -0.00159 -0.00104 -0.00099 -0.00162 -0.00129 -0.00166 -0.00153 -0.00120 -0.00157 -0.00038 -0.00006 -0.00042 -0.00041 -0.00010 -0.00017 -0.00034 -0.00003 -0.00010 -0.00134 -0.00103 -0.00110 0.00124 0.00119 0.00110 0.00159 0.00154 0.00145 0.00116 0.00111 0.00101 -0.00106 -0.00105 -0.00110 -0.00109 -0.00108 -0.00113 -0.00095 -0.00093 -0.00099 -0.00046 0.00008 0.00043 0.00038 0.00011 0.00034 -0.00047 -0.00006 -0.00017 0.00010 -0.00019 -0.00007 -0.00011 0.00019 0.00013 0.00017 0.00007 0.00019 0.00006 -0.00018 0.00006 0.00008 0.00011 0.00013 0.00012 -0.00157 0.00015 0.00020 -0.00059 -0.00030 0.00026 0.00088 -0.00031 -0.00074 0.00015 -0.00105 0.00000 0.00106 -0.00023 0.00007 0.00019 0.00010 -0.00043 0.00000 0.00019 -0.00018 0.00034 -0.00011 -0.00011 0.00051 -0.00015 -0.00022 0.00006 0.00053 0.00029 -0.00038 -0.00026 -0.00023 0.00005 -0.00008 0.00008 0.00006 -0.00005 0.00007 -0.00008 0.00003 -0.00005 0.00017 0.00002 -0.00008 -0.00010 0.00478 0.00379 0.00466 -0.00179 -0.00136 -0.00239 -0.00126 -0.00084 -0.00187 0.00519 0.00520 0.00535 0.00503 0.00504 0.00519 -0.00248 -0.00167 -0.00179 -0.00251 -0.00169 -0.00182 -0.00301 -0.00219 -0.00231 -0.00203 -0.00170 -0.00204 -0.00162 -0.00128 -0.00163 -0.00059 -0.00025 -0.00060 -0.00031 -0.00012 -0.00011 -0.00060 -0.00040 -0.00040 -0.00138 -0.00118 -0.00118 0.00088 0.00082 0.00080 0.00123 0.00117 0.00115 0.00082 0.00077 0.00074 -0.00106 -0.00105 -0.00110 -0.00108 -0.00107 -0.00112 -0.00099 -0.00098 -0.00103 2.75555 1.90444 2.85039 2.80511 1.95351 2.95185 2.92832 2.91999 2.10791 2.08661 2.91491 2.11146 2.08812 2.09093 2.09283 2.08972 2.08671 2.08758 2.08630 2.91678 2.09183 2.09836 2.09074 2.09024 2.08772 1.78918 2.08103 1.90495 1.91419 1.81072 1.96425 1.92137 1.92178 1.90989 1.93193 1.92053 1.93526 1.87621 1.90436 1.93382 1.89357 1.92566 1.96892 1.89742 1.90079 1.90189 1.86734 1.93860 1.93733 1.93824 1.88000 1.87986 1.88743 1.95528 1.91049 1.92722 1.87904 1.90557 1.88431 1.96120 1.89518 1.90873 1.92508 1.91027 1.86059 1.94167 1.93815 1.93994 1.88014 1.88110 1.88013 -0.60537 1.50311 -2.71289 -2.86149 1.34477 -0.81936 1.20399 -0.87293 -3.03707 -3.06286 -0.93259 1.13565 -0.84948 1.28079 -2.93416 0.85787 -1.26909 2.93037 2.96371 0.83675 -1.24697 -1.19227 2.96396 0.88023 3.09151 1.00031 -1.10004 1.08068 -1.01053 -3.11087 -1.03339 -3.12460 1.05824 1.14044 -3.05974 -0.98760 3.11978 -1.08040 0.99174 -1.04231 1.04070 3.11283 -3.13031 -0.99599 1.02786 0.98292 3.11723 -1.14210 -1.04835 1.08597 3.10982 -1.05051 1.04346 3.13628 3.11538 -1.07383 1.01899 1.07363 -3.11558 -1.02276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000049 0.009833 0.002868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.588326e-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 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 26 3 5 10 4 6 7 11 12 8 13 14 15 16 17 18 19 20 9 21 22 23 24 25 1.4584 1.0077 1.5081 1.4842 1.0337 1.5619 1.5498 1.5452 1.1155 1.1041 1.5426 1.1174 1.105 1.1064 1.1074 1.1057 1.1042 1.1046 1.104 1.5436 1.1069 1.1104 1.1063 1.106 1.1047 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 5 2 2 2 4 4 6 1 1 1 3 3 11 2 2 2 8 8 13 3 3 3 15 15 16 3 3 3 18 18 19 5 5 5 9 9 21 8 8 8 23 23 24 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 26 5 10 10 4 6 7 6 7 7 3 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 102.6025 119.2253 109.1344 109.7091 103.7638 112.5284 110.0358 110.1279 109.4706 110.683 110.0984 110.8819 107.4382 109.1253 110.796 108.4829 110.3269 112.835 108.7144 108.8968 108.9807 106.9715 111.0802 111.0067 111.0236 107.7246 107.7203 108.1386 111.9993 109.4461 110.4436 107.6761 109.194 107.9602 112.3728 108.581 109.3589 110.3019 109.4461 106.6084 111.2475 111.0505 111.1407 107.723 107.7836 107.7297 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 26 26 26 5 5 5 10 10 10 3 3 3 10 10 10 2 2 2 6 6 6 7 7 7 2 2 2 4 4 4 7 7 7 2 2 2 4 4 4 6 6 6 2 2 2 13 13 13 14 14 14 5 5 5 21 21 21 22 22 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 11 12 4 6 7 4 6 7 8 13 14 8 13 14 1 11 12 1 11 12 1 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 -34.959 85.9051 -155.7038 -163.8491 77.1276 -46.809 69.0557 -49.9675 -173.9041 -175.7859 -53.7311 64.7615 -48.96 73.0948 -168.4127 49.2944 -72.6178 168.0005 169.9518 48.0395 -71.3422 -68.14 169.9477 50.566 177.2472 57.4108 -62.9105 62.0109 -57.8255 -178.1468 -59.1755 -179.0119 60.6668 65.3603 -175.3035 -56.5789 178.7846 -61.8792 56.8454 -59.641 59.6952 178.4198 -179.4041 -57.1134 58.8458 56.2467 178.5374 -65.5034 -60.1129 62.1777 178.137 -60.1289 59.8463 179.7586 178.5601 -61.4647 58.4476 61.5715 -178.4532 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,6,7,8,5,4,3,2,1/E:(2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s5;s8;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.872099 0.000000 2.478819 1.500155 0.000000 1.431044 2.429330 1.561243 0.000000 4.159773 1.495196 2.533319 3.813317 0.000000 3.801292 2.527468 1.541969 2.518313 3.222852 0.000000 2.915944 2.504463 1.533288 2.522532 2.929594 2.523300 0.000000 5.108089 2.480811 3.852074 4.897629 1.538504 4.450628 4.427323 0.000000 6.435913 3.837598 5.052572 6.256920 2.527032 5.532324 5.323841 1.525634 0.000000 3.313420 1.027416 2.081078 2.692030 2.077813 2.649414 3.387647 2.561574 4.029691 0.000000 2.063442 2.684184 2.223428 1.103880 4.158907 2.794572 3.499952 4.988443 6.446570 2.514000 0.000000 1.999201 3.417764 2.219916 1.104274 4.694761 2.795526 2.775706 5.897978 7.196808 3.709653 1.802782 0.000000 4.840907 2.182192 2.743395 4.224619 1.111093 2.910505 3.057592 2.184946 2.768472 2.603669 4.578964 4.956853 0.000000 4.168564 2.116707 2.874670 4.101699 1.113137 3.819679 2.699736 2.180821 2.762978 2.959121 4.668474 4.898160 1.786653 0.000000 4.106134 3.479562 2.193515 2.794625 4.193024 1.095363 2.757049 5.503609 6.534324 3.671528 3.184058 2.622031 3.831785 4.635697 0.000000 4.114490 2.805448 2.203705 2.758750 3.649718 1.093941 3.491936 4.590131 5.778798 2.504745 2.582941 3.123981 3.403631 4.449122 1.763240 0.000000 4.647636 2.818213 2.191862 3.490293 2.974571 1.095330 2.805531 4.181436 5.019845 2.993328 3.798102 3.816609 2.309371 3.590884 1.758690 1.764481 0.000000 3.946236 2.854185 2.200099 3.500657 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85956 0.94194 0.88966 1.12701 1.07359 1.26272 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1.7120 0.9049 -3.3245 -0.3129 3.6374 -6.5630 1.7120 0.9049 5.4273 -11.3629 -4.1625 4.9075 16.7096 -5.9837 -3.8168 -5.6593 1.2470 -2.8941 -1752.4521 -416.6075 -270.4908 -34.1396 0.4399 32.0359 4.9140 0.5508 4.3937 -381.8565 -332.5299 -119.2235 12.4307 -0.9336 12.8420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,6,7,8,5,4,3,2,1/E:(2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s5;s8;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.696302 0.000000 2.476269 1.508133 0.000000 1.458419 2.415521 1.561867 0.000000 3.984884 1.484202 2.581293 3.812704 0.000000 3.828762 2.543144 1.549847 2.550966 3.300092 0.000000 3.026367 2.501799 1.545220 2.536935 2.973371 2.545867 0.000000 4.771004 2.484584 3.901282 4.860416 1.542608 4.594316 4.438840 0.000000 6.178199 3.866182 5.139403 6.264783 2.564174 5.695839 5.394678 1.543589 0.000000 3.074380 1.033697 2.089258 2.667946 2.075137 2.676189 3.395244 2.607983 4.074629 0.000000 2.128673 2.749677 2.196719 1.115547 4.211894 2.689323 3.496071 5.064921 6.539996 2.561379 0.000000 2.076350 3.393763 2.209770 1.104133 4.687335 2.899684 2.715357 5.860085 7.202813 3.717783 1.801253 0.000000 4.781012 2.176825 2.869453 4.305815 1.117375 3.054955 3.238412 2.178219 2.772795 2.561526 4.627534 5.079001 0.000000 4.067958 2.115759 2.878210 4.090804 1.105043 3.815861 2.679743 2.170169 2.800151 2.970266 4.729289 4.829027 1.786192 0.000000 4.206918 3.501121 2.204441 2.823431 4.292241 1.106373 2.800700 5.654943 6.725249 3.696136 3.021870 2.735575 4.032153 4.652204 0.000000 4.079869 2.798547 2.204290 2.788624 3.687129 1.107408 3.515707 4.712550 5.905685 2.499891 2.461611 3.274026 3.461331 4.429351 1.787854 0.000000 4.658605 2.840562 2.203251 3.523034 3.073570 1.105746 2.811551 4.383814 5.236713 3.042966 3.723932 3.902907 2.479775 3.575906 1.786463 1.792052 0.000000 4.012751 2.823912 2.210265 3.518354 2.733996 2.816255 1.104205 4.241523 4.921799 3.730034 4.368153 3.761820 2.732207 2.300672 3.160432 3.840702 2.630694 0.000000 3.453463 3.455043 2.178152 2.780239 4.036636 2.777865 1.104602 5.521241 6.467704 4.236770 3.740153 2.503222 4.173033 3.759580 2.576097 3.790904 3.152065 1.783285 0.000000 2.670970 2.730092 2.190475 2.753515 3.176996 3.508955 1.103986 4.452436 5.404553 3.702788 3.812743 2.976309 3.740188 2.642131 3.808901 4.365486 3.829828 1.799890 1.786334 0.000000 4.412650 2.695278 4.154912 4.827350 2.166355 5.126750 4.646643 1.106915 2.189428 2.867707 5.071358 5.847101 3.087234 2.500639 6.144471 5.243812 5.107444 4.635092 5.735153 4.411455 0.000000 5.045328 2.722608 4.138381 4.985102 2.179017 4.585674 4.993089 1.110363 2.181005 2.403775 4.942564 6.034604 2.541873 3.087215 5.688236 4.443579 4.420416 4.879686 6.018004 5.143715 1.777858 0.000000 6.737378 4.205268 5.318859 6.597119 2.835901 5.585422 5.584213 2.200983 1.106314 4.356092 6.828880 7.487101 2.585639 3.179152 6.591715 5.786532 4.945647 4.967540 6.592446 5.790982 3.115034 2.546949 0.000000 6.283553 4.194278 5.340070 6.486987 2.830553 6.047662 5.283450 2.198288 1.106042 4.635683 6.931662 7.345483 3.129450 2.614676 6.999715 6.432073 5.578079 4.733559 6.342807 5.156227 2.554358 3.108223 1.786685 0.000000 6.861494 4.677375 6.051232 7.053831 3.526023 6.622377 6.402585 2.198422 1.104711 4.738879 7.239819 8.045314 3.792246 3.809130 7.682565 6.716829 6.210425 5.993279 7.489510 6.346161 2.535855 2.525015 1.786300 1.785467 0.000000 1.007745 2.033303 2.379155 1.945220 3.202649 3.815811 2.997472 3.826937 5.235526 2.460570 2.493313 2.828791 4.116511 3.327812 4.427873 4.046052 4.479749 3.798683 3.711606 2.598053 3.410150 4.149124 5.856684 5.363460 5.879086 0.000000 2.4416711 0.7874015 0.7067988 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= 123 123 123 123 123 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3778 LenP2D= 13200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -406.078685444934 -406.157917901139 -0.079232456205 -406.346572932211 -0.188655031072 -406.350309260114 -0.003736327903 -406.353140194625 -0.002830934512 -406.353155515183 -0.000015320557 -406.353160147908 -0.000004632726 -406.353094423714 0.000065724195 -406.353094569562 -0.000000145848 -406.353094609400 -0.000000039838 -406.353094645373 -0.000000035973 -406.353094646573 -0.000000001199 -406.353094646630 -0.000000000058 -406.353094646636 -0.000000000006 -406.353094646625 0.000000000011 -406.353094647 15 4.044573773236e+02 -1.940363516673e+03 6.324407762523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31116747. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.47058912e-01 7.53762197e-01 -4.10660841e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006817687 -0.018736493 0.014082920 0.003556662 0.004445484 0.011687359 -0.010751441 -0.001426312 -0.011057908 -0.001463788 0.003944347 0.004434584 -0.006863961 -0.011677811 0.000371058 0.001093635 0.002785954 0.002307044 0.000658937 -0.006978108 0.004632982 -0.003675858 -0.002492829 0.001787251 0.006643056 -0.001528477 -0.000760015 -0.000166627 -0.000435113 -0.004871460 0.002880724 0.006474029 -0.008242567 0.001681487 0.005248652 -0.003498687 0.001831265 0.002659400 -0.001693842 0.002193523 0.001031654 -0.004252170 -0.006314179 0.003117181 0.002039892 -0.000197695 -0.003469845 -0.008433744 0.006160801 0.003367330 0.001862650 0.005944353 0.004816081 0.000772185 -0.005264230 0.002956591 -0.001454700 0.000271140 -0.002561729 0.001067983 -0.001588843 0.001707557 0.001137951 -0.000921301 0.002115752 -0.001634094 0.000550077 0.006768823 -0.000787593 -0.001044394 -0.001533414 0.005936738 0.004884786 -0.002622727 -0.002322372 0.006719559 0.002024023 -0.003111447 0.018736493 0.005180069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -406.358231571519 -406.358310036273 -0.000078464755 -406.358309704024 0.000000332249 -406.358310557462 -0.000000853439 -406.358442813142 -0.000132255680 -406.358442978865 -0.000000165723 -406.358442972718 0.000000006148 -406.358442993220 -0.000000020502 -406.358442993672 -0.000000000453 -406.358442993719 -0.000000000047 -406.358442993709 0.000000000010 -406.358442994 11 4.042067243505e+02 -1.937983856645e+03 6.313608169997e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31116349. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 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 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 -18.725843 -13.991657 -9.941190 -9.926905 -9.922104 -9.898713 -9.889750 -9.888589 -9.881987 -0.902061 -0.826713 -0.720903 -0.684035 -0.623862 -0.608077 -0.590734 -0.532890 -0.501773 -0.438093 -0.425771 -0.422580 -0.397750 -0.396686 -0.365092 -0.357126 -0.352992 -0.348673 -0.337798 -0.332775 -0.317566 -0.308980 -0.296564 -0.293493 -0.291280 -0.250565 -0.193162 -0.184664 0.054303 0.078255 0.082843 0.097592 0.107738 0.110184 0.118417 0.125244 0.132291 0.136353 0.142499 0.155213 0.165305 0.170374 0.172975 0.178005 0.185502 0.190412 0.196405 0.209590 0.211377 0.214035 0.228726 0.233378 0.241481 0.270584 0.276732 0.280670 0.296943 0.300648 0.317792 0.326773 0.327029 0.347234 0.357540 0.384019 0.391076 0.406049 0.410884 0.424552 0.450819 0.459362 0.491594 0.518561 0.550294 0.598981 0.634148 0.737466 0.744001 0.762326 0.785962 0.844090 0.864888 0.917825 0.931862 0.957626 0.966692 0.978664 0.982361 1.013328 1.027078 1.047137 1.051143 1.077866 1.083828 1.109805 1.131620 1.141415 1.155106 1.174474 1.180614 1.205682 1.256406 1.274091 1.297484 1.330536 1.533621 1.698952 22.467492 22.532248 22.606915 22.617113 22.640614 22.652125 22.656210 31.518204 41.529497 29.118646 22.048934 15.961320 15.958787 15.959149 15.958325 15.956312 15.957813 15.956048 2.423685 1.802672 1.426152 1.478611 1.323196 1.479907 1.551483 1.296063 1.444460 1.271614 1.023356 1.156020 1.139521 1.205235 1.069780 1.122316 1.325442 1.187240 1.118207 1.120673 1.205905 1.309624 1.388937 1.336699 1.077806 2.001967 2.112593 1.828866 1.199594 1.511011 1.041084 1.212363 1.095862 1.170837 1.119201 1.180389 1.259244 1.240560 1.240875 1.196087 1.098325 0.931109 1.000129 1.233239 1.165583 1.293867 1.187855 1.338080 1.613348 1.505423 1.425061 1.682657 1.689904 1.185367 1.242714 1.229989 1.672964 1.391619 1.389800 1.723220 1.220655 1.625365 1.497443 1.763276 2.506679 2.067077 2.577094 2.308472 1.624930 2.304898 2.432857 2.063382 2.073640 2.123447 2.209698 2.348914 2.371904 2.572329 2.754821 2.716291 3.069605 2.996812 3.068729 3.034992 3.000472 2.895210 2.690288 2.750042 2.714109 2.683271 2.729180 2.611005 2.608623 2.712000 2.694622 2.653730 2.708542 2.655198 2.698479 2.578046 2.750626 2.927501 2.738317 2.780637 3.706617 4.813564 57.413420 57.411593 57.395758 57.397256 57.399563 57.375262 57.377990 80.071712 105.850609 4.042067243505D+02 PT679.100S 2017-12-17T05:22:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C H H H H H H H H H H H H H H H H H -0.439621 -0.348380 0.243607 -0.353602 -0.323388 -0.730990 -0.726063 -0.394751 -0.689551 0.243336 0.185317 0.203248 0.178684 0.215329 0.223946 0.211421 0.219470 0.223217 0.219722 0.239771 0.216447 0.189329 0.211809 0.215280 0.223019 0.343394 0.00000 -9.89871 -9.88975 -9.88859 -9.88199 -0.90206 -0.82671 -0.72090 -0.68403 -0.62386 -0.60808 -0.59073 -0.53289 -0.50177 -0.43809 -0.42577 -0.42258 -0.39775 -0.39669 -0.36509 -0.35713 -0.35299 -0.34867 -0.33780 -0.33277 -0.31757 -0.30898 -0.29656 -0.29349 -0.29128 -0.25056 -0.19316 -0.18466 0.05430 0.07826 0.08284 0.09759 0.10774 0.11018 0.11842 0.12524 0.13229 0.13635 0.14250 0.15521 0.16530 0.17037 0.17298 0.17801 0.18550 0.19041 0.19640 0.20959 0.21138 0.21403 0.22873 0.23338 0.24148 0.27058 0.27673 0.28067 0.29694 0.30065 0.31779 0.32677 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0.43604 0.08414 0.55258 -1.43580 -0.29902 0.29568 -0.77924 -0.74168 1.18616 -1.09031 -0.00772 0.04736 0.15980 -0.40859 -0.87293 0.37279 -0.33043 0.37670 0.15335 0.22780 0.16555 -0.22463 0.36587 0.25021 0.34971 0.04471 0.02116 -0.01522 0.01828 -0.01197 0.00615 0.04319 0.02065 -0.00710 -0.01549 -0.06190 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85948 0.94617 0.90538 1.08799 1.05635 1.29260 0.30876 0.34691 0.50712 1.15939 0.83096 0.82735 0.80568 0.90792 1.15559 0.96772 0.11831 0.44422 0.16710 1.17447 0.81404 0.73727 0.45620 0.79851 0.84784 0.87585 -0.00600 0.01128 0.05322 1.17443 0.81414 0.74137 0.61959 0.91931 0.74705 0.91036 0.15302 0.07919 0.17318 1.17434 0.81428 0.73219 0.61850 0.80182 0.90600 0.91695 0.01645 0.16502 0.17756 1.17426 0.81428 0.72429 0.69573 0.91989 0.88451 0.90082 0.23975 0.15968 0.20121 1.17423 0.81428 0.72453 0.69580 0.92055 0.93085 0.86157 0.22086 0.24448 0.12954 1.17430 0.81426 0.72389 0.61645 0.85466 0.90219 0.89802 0.06430 0.17237 0.16260 1.17425 0.81439 0.72470 0.68336 0.87611 0.91529 0.91065 0.15429 0.21558 0.21043 0.50534 0.24320 0.51545 0.31241 0.51634 0.28281 0.51406 0.30812 0.51735 0.26168 0.50885 0.27124 0.51046 0.28336 0.51002 0.27194 0.51303 0.26740 0.51034 0.27649 0.50735 0.24882 0.51202 0.27088 0.51370 0.29995 0.51056 0.28108 0.51036 0.27800 0.51092 0.26732 0.46648 0.18472 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C H H H H H H H H H H H H H H H H H -0.443110 -0.384246 0.237318 -0.331629 -0.323109 -0.714441 -0.716698 -0.383044 -0.679048 0.251458 0.172146 0.200853 0.177820 0.220978 0.219908 0.206183 0.218048 0.219570 0.213173 0.243834 0.217103 0.186356 0.208361 0.211648 0.221764 0.348804 0.00000 9.39150823e-01 1.04975673e+00 -3.50000533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3871 2.6682 -0.8896 3.6890 -61.3171 -63.3311 -56.5635 -7.8835 0.8809 0.7220 -0.9132 -2.9272 3.8404 -7.8835 0.8809 0.7220 -6.2230 -1.4349 -3.2096 10.0583 15.9266 -2.1325 -4.5261 -4.4527 1.1086 -1.8407 -1682.0914 -471.3757 -266.9054 0.0212 -21.7137 35.6618 2.1681 -9.9046 -0.3630 -386.8306 -326.1456 -126.3064 6.1997 -5.8818 19.9695 0 -406.358443 6.732E-9 6.187E-5 -0.6789621,-2.1762883,2.8552504,-5.8611694,0.6549501,0.5368093 C01 [X(C7H17N1O1)] 0.9391508 1.0497567 -0.3500005 @ 0.000085031 0.000033439 -0.000103105 -0.000108380 -0.000093648 -0.000032617 0.000139568 0.000111938 0.000026311 -0.000173905 -0.000139296 0.000095590 0.000206228 0.000005945 0.000035522 0.000017213 -0.000136620 0.000096762 -0.000100089 0.000017320 -0.000066001 -0.000013173 0.000059600 0.000061443 -0.000073829 -0.000035195 -0.000042468 0.000082002 -0.000036342 -0.000066124 0.000029316 0.000037802 0.000011988 -0.000015043 0.000023987 -0.000022808 -0.000044403 -0.000006974 -0.000012919 0.000025725 -0.000049393 -0.000050757 -0.000032734 0.000026401 0.000018348 -0.000000958 -0.000018010 -0.000044587 0.000016165 0.000062357 0.000001002 -0.000013387 0.000017383 0.000038244 -0.000035633 0.000049201 0.000045774 0.000013938 -0.000020375 -0.000028852 0.000004160 -0.000023224 -0.000004919 0.000002929 0.000005156 -0.000025976 0.000015189 0.000026332 -0.000011915 -0.000005075 -0.000011161 0.000038812 0.000026623 -0.000019381 -0.000000224 -0.000047480 0.000112756 0.000043474 114.081 AuxInfo=1/0/N:9,6,7,8,5,4,3,2,1/E:(2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s5;s8;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000235639 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,6,7,8,5,4,3,2,1/E:(2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s5;s8;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30973.inp" -scrdir="/scratch/" chk=000235639-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 000235639 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000230 0.000070 0.034477 0.010084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.011185e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 496.0578868240 124 284 124 37 37 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,6,7,8,5,4,3,2,1/E:(2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s5;s8;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.696302 0.000000 2.476269 1.508134 0.000000 1.458419 2.415521 1.561867 0.000000 3.984884 1.484201 2.581293 3.812704 0.000000 3.828761 2.543144 1.549847 2.550966 3.300092 0.000000 3.026367 2.501799 1.545220 2.536935 2.973370 2.545868 0.000000 4.771004 2.484583 3.901281 4.860416 1.542608 4.594316 4.438839 0.000000 6.178198 3.866182 5.139403 6.264782 2.564174 5.695839 5.394678 1.543588 0.000000 3.074380 1.033697 2.089258 2.667946 2.075137 2.676189 3.395244 2.607983 4.074629 0.000000 2.128673 2.749677 2.196720 1.115547 4.211894 2.689324 3.496071 5.064921 6.539996 2.561379 0.000000 2.076349 3.393763 2.209770 1.104133 4.687335 2.899684 2.715357 5.860085 7.202813 3.717783 1.801253 0.000000 4.781012 2.176825 2.869453 4.305814 1.117375 3.054955 3.238412 2.178219 2.772796 2.561526 4.627534 5.079000 0.000000 4.067958 2.115759 2.878210 4.090804 1.105044 3.815861 2.679743 2.170169 2.800151 2.970266 4.729290 4.829027 1.786193 0.000000 4.206917 3.501121 2.204441 2.823430 4.292241 1.106373 2.800701 5.654943 6.725249 3.696136 3.021870 2.735575 4.032153 4.652204 0.000000 4.079869 2.798548 2.204291 2.788624 3.687129 1.107409 3.515707 4.712551 5.905686 2.499892 2.461611 3.274026 3.461332 4.429352 1.787853 0.000000 4.658605 2.840563 2.203251 3.523034 3.073570 1.105745 2.811551 4.383814 5.236714 3.042966 3.723932 3.902907 2.479775 3.575907 1.786463 1.792052 0.000000 4.012751 2.823912 2.210265 3.518354 2.733996 2.816255 1.104205 4.241522 4.921798 3.730034 4.368154 3.761820 2.732207 2.300672 3.160432 3.840702 2.630693 0.000000 3.453463 3.455044 2.178152 2.780239 4.036636 2.777864 1.104602 5.521241 6.467704 4.236770 3.740154 2.503223 4.173033 3.759580 2.576097 3.790904 3.152064 1.783286 0.000000 2.670969 2.730092 2.190475 2.753514 3.176996 3.508954 1.103986 4.452436 5.404553 3.702788 3.812743 2.976309 3.740188 2.642131 3.808901 4.365486 3.829828 1.799891 1.786335 0.000000 4.412650 2.695277 4.154912 4.827350 2.166355 5.126750 4.646643 1.106916 2.189428 2.867707 5.071358 5.847101 3.087234 2.500639 6.144471 5.243812 5.107445 4.635092 5.735153 4.411454 0.000000 5.045328 2.722608 4.138381 4.985102 2.179017 4.585674 4.993089 1.110363 2.181004 2.403775 4.942564 6.034604 2.541873 3.087215 5.688236 4.443580 4.420417 4.879686 6.018004 5.143715 1.777858 0.000000 6.737377 4.205268 5.318859 6.597118 2.835901 5.585422 5.584213 2.200982 1.106314 4.356091 6.828880 7.487100 2.585639 3.179151 6.591715 5.786533 4.945648 4.967540 6.592446 5.790981 3.115034 2.546948 0.000000 6.283553 4.194278 5.340070 6.486987 2.830554 6.047662 5.283450 2.198288 1.106042 4.635684 6.931663 7.345483 3.129450 2.614676 6.999716 6.432074 5.578080 4.733559 6.342807 5.156227 2.554359 3.108223 1.786685 0.000000 6.861495 4.677375 6.051233 7.053830 3.526024 6.622377 6.402585 2.198422 1.104711 4.738879 7.239819 8.045314 3.792246 3.809130 7.682565 6.716830 6.210425 5.993279 7.489511 6.346161 2.535855 2.525015 1.786299 1.785467 0.000000 1.007745 2.033302 2.379154 1.945220 3.202648 3.815811 2.997471 3.826937 5.235526 2.460570 2.493313 2.828791 4.116511 3.327812 4.427873 4.046052 4.479749 3.798683 3.711607 2.598052 3.410149 4.149124 5.856684 5.363460 5.879086 0.000000 C7H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,6,7,8,5,4,3,2,1/E:(2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s3;s5;s8;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4416714 0.7874015 0.7067989 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= 3916 NPrTT= 19155 LenC2= 3778 LenP2D= 13200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -406.096839251017 -406.171150893954 -0.074311642937 -406.350323954781 -0.179173060827 -406.354806714676 -0.004482759895 -406.358223789515 -0.003417074839 -406.358261821670 -0.000038032155 -406.358267779269 -0.000005957599 -406.358442916938 -0.000175137669 -406.358443008841 -0.000000091903 -406.358443038684 -0.000000029843 -406.358443052452 -0.000000013768 -406.358443053408 -0.000000000956 -406.358443053454 -0.000000000046 -406.358443053456 -0.000000000002 -406.358443053460 -0.000000000004 -406.358443053 15 4.042067469134e+02 -1.937983851505e+03 6.313607747141e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31116561. IVT= 66430 IEndB= 66430 NGot= 939524096 MDV= 909422542 LenX= 909422542 LenY= 909406725 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= 7750 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31120141. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.97D-15 1.23D-09 XBig12= 7.64D+01 2.15D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.97D-15 1.23D-09 XBig12= 6.10D+00 3.42D-01. 78 vectors produced by pass 2 Test12= 3.97D-15 1.23D-09 XBig12= 7.48D-03 9.24D-03. 77 vectors produced by pass 3 Test12= 3.97D-15 1.23D-09 XBig12= 1.31D-06 1.04D-04. 28 vectors produced by pass 4 Test12= 3.97D-15 1.23D-09 XBig12= 3.20D-11 5.19D-07. 3 vectors produced by pass 5 Test12= 3.97D-15 1.23D-09 XBig12= 1.22D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 342 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.847 -1.202 82.721 0.764 -0.585 78.987 140.162 0.049 133.459 0.011 -2.120 127.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT759.300S 2017-12-17T05:26:23.000+01:00 -18.72585 -13.99167 -9.94119 -9.92690 -9.92211 -9.89871 -9.88975 -9.88859 -9.88198 -0.90206 -0.82672 -0.72090 -0.68403 -0.62386 -0.60808 -0.59074 -0.53289 -0.50177 -0.43809 -0.42577 -0.42258 -0.39775 -0.39669 -0.36509 -0.35712 -0.35299 -0.34867 -0.33780 -0.33277 -0.31757 -0.30898 -0.29656 -0.29349 -0.29128 -0.25057 -0.19317 -0.18467 0.05430 0.07827 0.08285 0.09759 0.10774 0.11018 0.11842 0.12525 0.13229 0.13635 0.14250 0.15521 0.16531 0.17037 0.17298 0.17801 0.18550 0.19041 0.19641 0.20959 0.21138 0.21403 0.22873 0.23338 0.24148 0.27058 0.27673 0.28067 0.29694 0.30063 0.31778 0.32677 0.32702 0.34723 0.35753 0.38403 0.39107 0.40605 0.41089 0.42455 0.45082 0.45936 0.49160 0.51859 0.55030 0.59899 0.63415 0.73747 0.74401 0.76233 0.78596 0.84408 0.86489 0.91783 0.93186 0.95763 0.96669 0.97866 0.98237 1.01332 1.02708 1.04714 1.05114 1.07787 1.08383 1.10981 1.13162 1.14141 1.15511 1.17447 1.18061 1.20568 1.25640 1.27410 1.29747 1.33054 1.53362 1.69895 22.46750 22.53225 22.60692 22.61712 22.64062 22.65213 22.65621 31.51819 41.52950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C H H H H H H H H H H H H H H H H H -0.443136 -0.384281 0.237514 -0.331584 -0.323174 -0.714451 -0.716845 -0.383031 -0.679059 0.251474 0.172113 0.200828 0.177845 0.220999 0.219882 0.206164 0.218040 0.219592 0.213180 0.243847 0.217087 0.186363 0.208368 0.211651 0.221769 0.348845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.094291 -0.132807 0.237514 0.041357 0.075670 -0.070365 -0.040225 0.020419 -0.037271 0.00000 8.38203240e-01 1.12468993e+00 -3.72455943e-01 1.02847372e+02 -1.20208471e+00 8.27206796e+01 7.64241385e-01 -5.84745659e-01 7.89873234e+01 -14.0771 -8.0679 -0.0009 0.0001 0.0003 9.4950 56.4485 59.8556 106.8763 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 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