Gaussian 09 GINC-KIMIK2019 CBGUSER 000079739 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.0725 0 1 AuxInfo=1/0/N:11,8,9,6,7,10,5,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s1s2;s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17266.inp" -scrdir="/scratch/" chk=000079739.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000079739 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 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 6 10 7 10 8 24 9 25 6 7 8 9 12 13 14 15 16 17 18 19 11 20 21 22 23 1.4285 1.4294 1.4283 1.4296 1.4111 0.9724 1.4135 0.9724 1.5402 1.5404 1.541 1.5331 1.0974 1.0953 1.0951 1.0976 1.0952 1.0952 1.0951 1.0959 1.5192 1.0978 1.0946 1.0944 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 9 6 6 6 7 7 8 1 1 1 5 5 12 2 2 2 5 5 14 3 3 3 5 5 16 4 4 4 5 5 18 1 1 1 2 2 11 10 10 10 21 21 22 1 2 3 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 10 10 10 10 10 10 11 11 11 11 11 11 10 10 24 25 7 8 9 8 9 9 5 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 2 11 20 11 20 20 21 22 23 22 23 23 110.905 110.9109 107.2591 107.2146 108.4069 109.5234 110.0932 109.519 110.0813 109.2017 110.7722 108.6006 107.2713 111.3958 111.432 107.1928 110.7765 107.8501 108.3983 112.0069 110.9906 106.6365 107.9676 108.841 108.4034 111.9656 111.799 107.7746 108.2677 108.9933 108.377 112.2799 110.9211 107.918 112.4215 107.7769 109.8762 107.7733 109.8837 109.0121 111.0006 110.9986 110.5699 109.3268 107.4028 107.4076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 10 10 10 7 7 7 24 24 24 25 25 25 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 1 2 2 2 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 10 10 10 7 7 7 10 10 10 8 8 8 9 9 9 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 11 11 11 11 11 11 11 11 11 5 12 13 2 11 20 5 14 15 1 11 20 5 16 17 5 18 19 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 21 22 23 21 22 23 21 22 23 56.8751 -65.763 178.6905 -60.7773 -179.4016 61.9336 -56.849 -179.7526 65.154 60.7686 179.3949 -61.9381 179.9343 -58.3201 58.6468 179.4255 -58.1723 59.0342 -52.809 68.1892 -172.1508 66.6379 -172.3638 -52.7039 -173.2771 -52.2789 67.3811 52.8004 173.2613 -67.6727 -66.6493 53.8117 172.8777 173.2759 -66.2631 52.8029 179.5333 59.7401 -61.313 -61.7062 178.5005 57.4475 58.9049 -60.8884 178.0586 -60.4731 179.1538 58.3184 -179.9271 59.6998 -61.1356 59.8063 -60.5668 178.5978 179.8801 -58.3125 60.7861 58.32 -179.8725 -60.7739 -60.9034 60.9041 -179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4297 LenP2D= 15196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.23D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00350 0.00476 0.00511 0.00599 0.01219 0.01494 0.02176 0.03835 0.04270 0.04579 0.05014 0.05162 0.05473 0.05517 0.05718 0.05793 0.05856 0.05881 0.05945 0.05983 0.06042 0.07583 0.09364 0.09868 0.11015 0.11537 0.11596 0.11660 0.12082 0.12916 0.13552 0.13661 0.15253 0.15352 0.15631 0.15997 0.16023 0.16045 0.16357 0.20046 0.20182 0.22068 0.23989 0.27394 0.27937 0.28961 0.29628 0.30272 0.33432 0.33951 0.33991 0.34106 0.34188 0.34196 0.34227 0.34258 0.34297 0.34318 0.34360 0.34718 0.35682 0.38804 0.39968 0.40573 0.43581 0.43903 0.52903 0.53025 RFO step: Lambda=-7.85905348D-07. 1 2 3 0.00138891 0.00000422 0.00000000 0.00000431 0.00000034 0.00000034 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 D61 D62 D63 2.79100 2.76670 2.79003 2.76828 2.79417 1.86675 2.79004 1.86725 2.93478 2.93542 2.91283 2.91169 2.10421 2.07778 2.07933 2.10529 2.09362 2.09085 2.09273 2.10137 2.86628 2.11468 2.08342 2.08342 2.08350 1.92725 1.93006 1.90751 1.91010 1.88279 1.91539 1.91275 1.92370 1.90472 1.92398 1.94420 1.91278 1.84947 1.90833 1.94851 1.89931 1.94135 1.84066 1.90777 1.93455 1.91906 1.91899 1.86812 1.92425 1.93865 1.90281 1.90469 1.92410 1.87399 1.93973 1.91640 1.90222 1.91826 1.91284 1.93620 1.89058 1.88648 1.88972 1.88671 1.97480 1.92103 1.92053 1.91273 1.90831 1.90042 1.90056 1.01295 -1.10119 3.13539 -1.06820 -3.14003 0.99743 -1.01292 -3.11134 1.10946 1.07016 -3.14069 -0.99534 2.93759 -1.27823 0.85995 -2.82425 -0.74539 1.37393 -0.93250 1.18423 -2.99632 1.16374 -3.00271 -0.90008 -3.00434 -0.88760 1.21503 0.93109 2.97307 -1.18470 -1.15991 0.88207 3.00749 3.00805 -1.23316 0.89226 -3.12729 1.07465 -1.02782 -1.05613 -3.13738 1.04334 1.04757 -1.03368 -3.13615 -0.94243 -3.04522 1.14139 -3.00064 1.17975 -0.91682 1.16749 -0.93531 -3.03188 3.14071 -1.03825 1.05116 1.03968 -3.13928 -1.04987 -1.05125 1.05298 -3.14079 -0.00004 0.00018 -0.00009 0.00018 -0.00031 0.00002 -0.00033 0.00003 0.00009 0.00010 -0.00004 0.00000 0.00007 0.00001 0.00003 0.00004 0.00003 0.00004 0.00007 0.00007 -0.00002 0.00008 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00006 0.00002 0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00004 0.00005 -0.00002 0.00003 0.00005 -0.00003 -0.00006 0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 -0.00005 0.00001 0.00004 0.00004 -0.00001 0.00004 0.00001 0.00002 0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00008 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00046 -0.00013 -0.00060 -0.00003 -0.00092 0.00008 -0.00095 0.00001 0.00030 0.00027 0.00033 0.00012 0.00040 0.00007 0.00009 0.00038 0.00015 0.00024 0.00025 0.00030 -0.00001 0.00062 0.00002 0.00005 0.00000 0.00003 0.00038 0.00045 0.00056 -0.00013 -0.00001 -0.00024 0.00003 -0.00008 0.00040 0.00041 0.00017 -0.00006 -0.00076 0.00001 0.00026 0.00018 -0.00012 0.00036 -0.00039 -0.00019 0.00018 0.00017 0.00023 0.00055 -0.00042 -0.00060 0.00003 0.00038 0.00045 0.00022 -0.00015 -0.00032 -0.00057 0.00006 0.00004 -0.00005 -0.00012 -0.00005 0.00012 -0.00047 -0.00046 0.00004 0.00013 0.00040 0.00038 -0.00025 0.00032 -0.00004 0.00037 0.00045 0.00031 0.00038 0.00083 0.00051 -0.00024 -0.00022 -0.00018 -0.00459 -0.00486 -0.00428 0.00379 0.00410 0.00383 0.00051 0.00048 0.00031 0.00047 0.00044 0.00027 0.00081 0.00079 0.00061 -0.00073 -0.00102 -0.00118 -0.00066 -0.00095 -0.00111 -0.00113 -0.00142 -0.00158 0.00002 -0.00012 0.00045 -0.00012 -0.00027 0.00031 0.00006 -0.00008 0.00050 -0.00097 -0.00165 -0.00066 -0.00063 -0.00131 -0.00033 -0.00088 -0.00156 -0.00057 0.00006 -0.00038 -0.00017 0.00003 -0.00040 -0.00020 0.00011 -0.00033 -0.00012 0.00010 0.00046 0.00009 0.00044 -0.00026 -0.00007 -0.00034 -0.00004 0.00015 0.00018 -0.00031 -0.00005 -0.00009 -0.00002 0.00003 -0.00020 -0.00003 -0.00007 0.00002 -0.00004 0.00003 -0.00027 0.00002 -0.00001 -0.00011 -0.00008 -0.00009 0.00016 0.00016 0.00021 0.00008 0.00009 -0.00005 -0.00008 -0.00024 -0.00012 -0.00009 -0.00008 0.00001 0.00014 0.00013 0.00005 0.00006 -0.00015 -0.00001 -0.00019 0.00025 -0.00002 -0.00008 0.00030 -0.00010 -0.00013 0.00002 0.00020 -0.00004 0.00011 -0.00012 -0.00003 -0.00010 -0.00007 0.00016 -0.00022 0.00006 -0.00027 0.00034 0.00018 0.00020 -0.00027 -0.00017 0.00004 0.00003 0.00015 0.00027 0.00020 -0.00031 -0.00044 -0.00082 0.00018 0.00013 -0.00013 0.00009 0.00028 0.00057 -0.00351 -0.00369 -0.00351 0.00078 0.00073 0.00064 0.00002 -0.00016 0.00011 0.00013 -0.00005 0.00022 -0.00005 -0.00023 0.00003 -0.00013 -0.00003 0.00015 -0.00033 -0.00022 -0.00004 0.00005 0.00015 0.00033 0.00056 0.00071 0.00083 0.00083 0.00099 0.00110 0.00054 0.00070 0.00082 0.00085 0.00085 0.00108 0.00059 0.00059 0.00082 0.00086 0.00086 0.00108 -0.00015 -0.00013 -0.00014 -0.00019 -0.00016 -0.00017 -0.00010 -0.00008 -0.00009 -0.00036 0.00033 -0.00051 0.00041 -0.00118 0.00000 -0.00129 -0.00002 0.00045 0.00046 0.00002 0.00007 0.00031 0.00005 0.00012 0.00019 0.00013 0.00017 0.00027 0.00026 0.00002 0.00035 0.00004 0.00004 -0.00012 -0.00005 0.00030 0.00060 0.00072 0.00008 0.00007 -0.00014 -0.00002 -0.00016 0.00017 0.00028 0.00008 -0.00013 -0.00074 0.00015 0.00039 0.00022 -0.00006 0.00022 -0.00040 -0.00038 0.00043 0.00015 0.00015 0.00086 -0.00052 -0.00073 0.00005 0.00058 0.00041 0.00032 -0.00028 -0.00036 -0.00067 -0.00002 0.00021 -0.00027 -0.00006 -0.00032 0.00046 -0.00029 -0.00026 -0.00023 -0.00004 0.00044 0.00041 -0.00010 0.00059 0.00016 0.00005 0.00001 -0.00051 0.00056 0.00096 0.00038 -0.00015 0.00006 0.00039 -0.00810 -0.00855 -0.00779 0.00457 0.00483 0.00447 0.00054 0.00033 0.00042 0.00060 0.00039 0.00048 0.00076 0.00055 0.00064 -0.00086 -0.00105 -0.00103 -0.00098 -0.00117 -0.00115 -0.00108 -0.00126 -0.00124 0.00058 0.00059 0.00128 0.00071 0.00072 0.00141 0.00061 0.00062 0.00131 -0.00012 -0.00080 0.00041 -0.00004 -0.00072 0.00049 -0.00002 -0.00070 0.00051 -0.00009 -0.00050 -0.00031 -0.00016 -0.00057 -0.00037 0.00000 -0.00041 -0.00021 2.79064 2.76703 2.78952 2.76869 2.79299 1.86676 2.78876 1.86723 2.93523 2.93587 2.91285 2.91176 2.10453 2.07783 2.07945 2.10547 2.09375 2.09102 2.09300 2.10163 2.86631 2.11503 2.08347 2.08347 2.08338 1.92720 1.93036 1.90811 1.91082 1.88287 1.91546 1.91260 1.92368 1.90456 1.92415 1.94449 1.91287 1.84933 1.90759 1.94866 1.89970 1.94157 1.84060 1.90799 1.93415 1.91868 1.91942 1.86827 1.92440 1.93951 1.90229 1.90396 1.92415 1.87457 1.94014 1.91673 1.90194 1.91790 1.91217 1.93618 1.89078 1.88622 1.88966 1.88638 1.97526 1.92074 1.92027 1.91250 1.90826 1.90085 1.90096 1.01285 -1.10060 3.13555 -1.06815 -3.14002 0.99692 -1.01235 -3.11038 1.10984 1.07002 -3.14062 -0.99495 2.92949 -1.28678 0.85216 -2.81968 -0.74056 1.37840 -0.93196 1.18456 -2.99590 1.16434 -3.00232 -0.89959 -3.00358 -0.88705 1.21567 0.93023 2.97202 -1.18572 -1.16089 0.88090 3.00634 3.00697 -1.23442 0.89102 -3.12671 1.07524 -1.02653 -1.05542 -3.13666 1.04475 1.04818 -1.03306 -3.13484 -0.94255 -3.04602 1.14180 -3.00068 1.17903 -0.91633 1.16747 -0.93600 -3.03137 3.14062 -1.03875 1.05086 1.03952 -3.13985 -1.05024 -1.05125 1.05257 -3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000054 0.009792 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081164e-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 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 6 10 7 10 8 24 9 25 6 7 8 9 12 13 14 15 16 17 18 19 11 20 21 22 23 1.4769 1.4641 1.4764 1.4649 1.4786 0.9878 1.4764 0.9881 1.553 1.5534 1.5414 1.5408 1.1135 1.0995 1.1003 1.1141 1.1079 1.1064 1.1074 1.112 1.5168 1.119 1.1025 1.1025 1.1025 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 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 6 7 8 9 6 6 6 7 7 8 1 1 1 5 5 12 2 2 2 5 5 14 3 3 3 5 5 16 4 4 4 5 5 18 1 1 1 2 2 11 10 10 10 21 21 22 1 2 3 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 10 10 10 10 10 10 11 11 11 11 11 11 10 10 24 25 7 8 9 8 9 9 5 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 2 11 20 11 20 20 21 22 23 22 23 23 110.4231 110.5846 109.2921 109.4409 107.8757 109.7438 109.5924 110.2201 109.1322 110.2361 111.3946 109.5943 105.9667 109.3395 111.6416 108.8224 111.231 105.4622 109.3074 110.8414 109.9539 109.9503 107.0352 110.2512 111.0765 109.0227 109.1306 110.2429 107.3719 111.1383 109.8018 108.9891 109.908 109.5977 110.936 108.322 108.0876 108.273 108.1003 113.1476 110.0671 110.0384 109.5915 109.3379 108.8858 108.8939 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 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 10 10 10 6 6 6 10 10 10 7 7 7 24 24 24 25 25 25 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 1 2 2 2 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 6 6 6 10 10 10 7 7 7 10 10 10 8 8 8 9 9 9 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 11 11 11 11 11 11 11 11 5 12 13 2 11 20 5 14 15 1 11 20 5 16 17 5 18 19 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 21 22 23 21 22 23 21 22 58.0378 -63.0936 179.6444 -61.2036 -179.9103 57.1486 -58.0359 -178.2667 63.5676 61.3157 -179.948 -57.0288 168.3116 -73.2373 49.2715 -161.8177 -42.7075 78.7202 -53.4284 67.8516 -171.6766 66.6775 -172.0425 -51.5706 -172.1357 -50.8557 69.6161 53.3478 170.3443 -67.8781 -66.4577 50.5389 172.3164 172.3486 -70.6549 51.1227 -179.1802 61.573 -58.8896 -60.5117 -179.7585 59.779 60.0212 -59.2256 -179.6881 -53.9972 -174.4783 65.397 -171.924 67.5948 -52.5299 66.892 -53.5892 -173.7139 179.9494 -59.4872 60.2272 59.569 -179.8675 -60.1532 -60.2321 60.3314 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,8,9,6,7,10,5,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s1s2;s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376023 0.000000 4.253511 3.554003 0.000000 4.219951 4.829090 3.351975 0.000000 2.444013 2.444102 2.389087 2.388954 0.000000 1.428462 2.824371 3.743178 2.873482 1.540181 0.000000 2.824373 1.428291 2.875296 3.748880 1.540377 2.498637 0.000000 2.986247 2.986434 1.411145 2.849604 1.541025 2.516605 2.516696 0.000000 3.781454 3.781344 2.836169 1.413518 1.533127 2.518944 2.518921 2.505858 0.000000 1.429357 1.429572 4.496679 4.999978 2.815841 2.353860 2.353980 3.534360 4.177783 0.000000 2.382670 2.382788 5.511494 6.391184 4.200930 3.675374 3.675367 4.579149 5.640987 1.519235 0.000000 2.060264 3.266251 4.566351 3.166039 2.193057 1.097358 2.821399 3.482044 2.721035 2.638503 4.011326 0.000000 2.041899 3.802143 4.027446 2.627434 2.191983 1.095340 3.466651 2.717265 2.840794 3.285383 4.424253 1.764808 0.000000 3.810362 2.048905 2.520962 4.119666 2.199102 3.471668 1.095053 2.734635 2.839598 3.290234 4.431439 3.848559 4.336664 0.000000 3.256627 2.057777 3.827735 4.032818 2.188353 2.811382 1.097636 3.479766 2.718609 2.630655 4.005008 2.692503 3.840314 1.758463 0.000000 3.395104 3.967967 2.046740 2.543537 2.199310 2.780502 3.487988 1.095245 2.779159 4.269570 5.274863 3.759804 2.528467 3.767711 4.347802 0.000000 2.697650 2.667515 2.041246 3.861094 2.197218 2.790663 2.759819 1.095218 3.476407 3.159660 3.892957 3.829961 3.057856 3.029071 3.802917 1.769586 0.000000 4.621354 4.142709 2.529334 2.050550 2.196061 3.491090 2.788737 2.779038 1.095067 4.840307 6.257353 3.747830 3.844991 2.670194 3.047149 3.148176 3.785067 0.000000 4.046756 4.061272 3.845131 2.043450 2.179745 2.757675 2.780273 3.472067 1.095870 4.298792 5.815985 2.503750 3.199982 3.225658 2.527308 3.784158 4.338303 1.771583 0.000000 2.077297 2.077577 5.180397 5.202249 3.211036 2.626192 2.626527 4.272017 4.304589 1.097785 2.144723 2.433083 3.616167 3.614499 2.424214 4.981587 4.095653 5.015824 4.141391 0.000000 3.345308 2.636063 6.017988 7.123298 4.832172 4.505616 3.979805 5.275148 6.214570 2.167486 1.094551 4.727414 5.361548 4.588714 4.181543 6.089246 4.606623 6.722790 6.315247 2.497767 0.000000 2.635863 3.345330 6.349687 6.826206 4.832024 3.979733 4.505571 5.274898 6.214518 2.167365 1.094425 4.185750 4.584111 5.367676 4.719465 5.822949 4.619607 6.953201 6.308179 2.497676 1.785697 0.000000 2.649751 2.649712 5.249822 6.530755 4.359993 3.980934 3.980747 4.355018 5.879647 2.163193 1.096018 4.563459 4.584127 4.595821 4.558045 5.002587 3.473231 6.425355 6.242787 3.062133 1.765474 1.765426 0.000000 4.811939 4.211899 0.972373 4.002934 3.234832 4.442277 3.746783 1.936766 3.715026 5.130128 5.972453 5.356263 4.588944 3.364219 4.748156 2.267589 2.263123 3.395777 4.761521 5.921660 6.499973 6.805617 5.543490 0.000000 5.131548 5.638529 4.001640 0.972357 3.232178 3.745340 4.446414 3.727616 1.938311 5.851116 7.281953 3.858592 3.501999 4.713201 4.590782 3.411285 4.775987 2.270360 2.267058 5.952855 7.973724 7.711998 7.466214 4.633260 0.000000 1.9274192 0.7578375 0.6679018 -9.93932 -9.93531 -9.93508 -9.92535 -9.91226 -9.87546 -0.99109 -0.95209 -0.94089 -0.92391 -0.74968 -0.67957 -0.61741 -0.61052 -0.60198 -0.54876 -0.49891 -0.48104 -0.46483 -0.44804 -0.43748 -0.42934 -0.41171 -0.39648 -0.38320 -0.35812 -0.34333 -0.34150 -0.33218 -0.32736 -0.31951 -0.29656 -0.27316 -0.26593 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3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13232 0.85939 0.94304 0.89498 1.02924 1.25725 1.16034 0.21038 0.38916 0.33800 1.13232 0.85938 0.94309 0.89794 1.04737 1.10688 1.29133 0.23286 0.29216 0.41209 1.13225 0.85958 0.93820 0.90166 1.27592 1.07311 1.12931 0.46423 0.28879 0.39355 1.13226 0.85956 0.93982 0.90353 1.05813 1.26216 1.15374 0.26512 0.45043 0.42224 1.17429 0.81394 0.73093 0.45748 0.86955 0.87632 0.86567 -0.01822 -0.04605 -0.02846 1.17433 0.81404 0.74187 0.62575 0.75936 0.91024 0.95144 0.07494 0.11518 0.25759 1.17431 0.81406 0.73949 0.63547 0.75983 0.97079 0.89351 0.07846 0.24682 0.11919 1.17431 0.81416 0.74279 0.61613 0.91601 0.79754 0.90910 0.17982 0.08469 0.15827 1.17431 0.81417 0.74125 0.63673 0.86950 0.91017 0.84494 0.13967 0.19273 0.11620 1.17449 0.81407 0.76524 0.46516 0.86028 0.77924 0.87494 0.01315 0.07557 0.12372 1.17418 0.81426 0.72877 0.67818 0.87836 0.93464 0.92747 0.15213 0.21494 0.21473 0.52072 0.28738 0.51689 0.21683 0.51580 0.20974 0.52071 0.29209 0.52071 0.25339 0.52031 0.24264 0.51932 0.24230 0.52432 0.28378 0.52433 0.29123 0.51116 0.26790 0.51119 0.26811 0.50980 0.25165 0.49807 0.15016 0.49865 0.14958 1.7877 0.7750 1.3077 2.3466 -60.0191 -67.5898 -62.2225 0.1000 0.7687 7.9025 3.2580 -4.3126 1.0547 0.1000 0.7687 7.9025 23.3496 -5.8993 -5.5097 13.0138 11.8154 10.5534 12.1196 -9.8706 -8.0464 7.8642 -1326.2133 -463.1625 -300.2584 54.1049 36.3467 -16.6785 22.5672 -20.1698 6.9525 -318.1455 -292.7784 -108.0303 37.3384 -16.1769 -12.3653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,8,9,6,7,10,5,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s1s2;s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412928 0.000000 4.355031 3.616358 0.000000 4.238662 4.916275 3.569975 0.000000 2.503325 2.500751 2.428498 2.431529 0.000000 1.476934 2.868414 3.809708 2.822122 1.553018 0.000000 2.872577 1.476422 2.898621 3.799708 1.553356 2.511128 0.000000 3.039947 3.043729 1.478610 2.966762 1.541404 2.530837 2.538492 0.000000 3.841487 3.835063 2.886839 1.476428 1.540800 2.527989 2.521082 2.528431 0.000000 1.464076 1.464910 4.608301 5.053160 2.897868 2.415358 2.417982 3.621169 4.248455 0.000000 2.416667 2.416591 5.640278 6.456130 4.285878 3.742732 3.743759 4.684860 5.715539 1.516772 0.000000 2.127030 3.299075 4.610002 3.045820 2.190230 1.113502 2.805614 3.491941 2.689135 2.693652 4.076628 0.000000 2.069703 3.845040 4.108556 2.574461 2.209138 1.099513 3.485808 2.729962 2.871362 3.338569 4.485468 1.799674 0.000000 3.838779 2.063198 2.482261 4.222014 2.199970 3.478902 1.100336 2.719810 2.861197 3.336642 4.479044 3.841316 4.347520 0.000000 3.308104 2.123361 3.853199 4.021620 2.198913 2.815105 1.114071 3.503352 2.692318 2.696521 4.075736 2.651255 3.850175 1.813401 0.000000 3.449904 4.033251 2.132551 2.594640 2.171774 2.768950 3.496536 1.107898 2.751186 4.359383 5.400320 3.740237 2.512427 3.750957 4.341458 0.000000 2.671771 2.686008 2.141756 3.941665 2.172083 2.747480 2.764317 1.106430 3.484806 3.187204 3.956035 3.795116 3.008479 3.009688 3.811491 1.816559 0.000000 4.660260 4.195635 2.452407 2.141375 2.170458 3.486093 2.808576 2.704836 1.107426 4.916416 6.329788 3.739571 3.836050 2.704844 3.089154 3.014129 3.728324 0.000000 4.121621 4.044787 3.851081 2.128082 2.185734 2.813312 2.697755 3.493731 1.111995 4.330127 5.845442 2.516063 3.317021 3.155901 2.389719 3.793626 4.330327 1.813565 0.000000 2.100739 2.101623 5.225573 5.134831 3.215353 2.619980 2.622645 4.296532 4.278029 1.119043 2.210724 2.408436 3.612254 3.619023 2.412097 4.994901 4.083658 5.025108 4.069479 0.000000 3.380850 2.662939 6.136016 7.183457 4.908497 4.563631 4.039614 5.379642 6.274226 2.159553 1.102501 4.772913 5.417406 4.635512 4.242529 6.212428 4.682965 6.794669 6.304595 2.554432 0.000000 2.662272 3.380826 6.483074 6.853707 4.909117 4.039493 4.565496 5.377256 6.276960 2.159187 1.102499 4.247531 4.638610 5.412711 4.774777 5.943899 4.675905 7.016474 6.341675 2.554623 1.798893 0.000000 2.661565 2.660528 5.373862 6.615591 4.431092 4.035248 4.035552 4.453167 5.950635 2.153527 1.102541 4.620063 4.634293 4.620786 4.618682 5.136111 3.537678 6.473686 6.271924 3.112429 1.793882 1.793971 0.000000 4.896027 4.179231 0.987844 4.349564 3.290070 4.536465 3.718297 2.031567 3.834307 5.180927 6.023828 5.432410 4.733538 3.244124 4.735800 2.485973 2.351951 3.380277 4.828037 5.924892 6.522588 6.883350 5.585204 0.000000 5.221760 5.755166 4.033037 0.988107 3.281150 3.795161 4.529411 3.719018 2.031580 5.983774 7.408745 3.917816 3.534544 4.804130 4.677217 3.297170 4.760841 2.319742 2.518457 6.013707 8.099460 7.825084 7.570154 4.775962 0.000000 1.8293111 0.7422487 0.6444960 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= 136 136 136 136 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4291 LenP2D= 15109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.34D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.052883071610 -575.099387248050 -0.046504176440 -575.269282681993 -0.169895433943 -575.275051067328 -0.005768385335 -575.277557605547 -0.002506538219 -575.277595889245 -0.000038283697 -575.277602298502 -0.000006409258 -575.277480068475 0.000122230027 -575.277480379563 -0.000000311088 -575.277480358604 0.000000020959 -575.277480408770 -0.000000050166 -575.277480410342 -0.000000001572 -575.277480410490 -0.000000000149 -575.277480410491 -0.000000000001 -575.277480410 14 5.734665081415e+02 -2.784250560003e+03 9.178262376800e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.03351004e-01 3.04920547e-01 5.14478296e-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 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013149685 0.002356209 -0.020432380 -0.012849041 -0.019523522 -0.005652018 0.019734011 -0.027002953 0.021570484 0.010794609 0.018137299 -0.029759938 0.009740785 -0.002925255 -0.002325198 0.017018929 0.005948391 -0.000220654 0.016409894 -0.000098489 0.009718666 -0.014149452 0.017376431 -0.008841659 -0.013071986 -0.010516604 0.014548579 -0.031865577 -0.003810331 -0.008067230 -0.001000090 -0.002603789 -0.003724281 0.002682444 0.004891453 0.011578373 0.001964380 0.000291909 -0.003485624 0.001603153 -0.004788168 -0.004052430 0.001825738 0.009338767 0.009344823 0.002764822 0.013435488 -0.002537571 -0.012711952 0.005343683 -0.000863456 -0.002729302 -0.012793450 0.003147844 -0.008872326 0.003190273 0.012036122 0.005337923 0.008512269 0.012963854 -0.001961405 -0.001498023 0.005344741 -0.001636902 0.005729767 0.000488547 0.003272154 -0.002743971 -0.003777078 0.005839756 -0.012751986 -0.006910936 0.015009120 0.006504604 -0.000091579 0.031865577 0.011052787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.292998201117 -575.293208203206 -0.000210002089 -575.293206444923 0.000001758283 -575.293211256837 -0.000004811914 -575.293109519351 0.000101737486 -575.293109741765 -0.000000222414 -575.293109750773 -0.000000009008 -575.293109797316 -0.000000046542 -575.293109799402 -0.000000002086 -575.293109799457 -0.000000000055 -575.293109799475 -0.000000000018 -575.293109799470 0.000000000005 -575.293109799 12 5.726379956834e+02 -2.760548331882e+03 9.065943514086e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762811 -18.762080 -18.761689 -18.756237 -9.988846 -9.946163 -9.939674 -9.939070 -9.933586 -9.916963 -9.882145 -0.965816 -0.928643 -0.919174 -0.901518 -0.747651 -0.676963 -0.615685 -0.608085 -0.600607 -0.541952 -0.489841 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22.603116 22.622760 22.635346 22.685319 41.480028 41.490262 41.537299 41.555723 29.119225 29.117187 29.117171 29.119294 15.961395 15.959129 15.957770 15.957718 15.958970 15.957096 15.955085 2.308530 2.521233 2.571431 2.691429 1.559997 1.608120 1.546752 1.659265 1.653129 1.689159 1.399182 1.588364 1.344341 1.538659 1.297884 1.489334 1.229696 1.413975 1.422360 1.316078 1.442570 1.381466 1.413323 1.290252 1.655709 2.124077 1.934023 2.084331 2.061641 2.182497 2.093198 2.253252 2.373700 1.591263 1.541078 1.794063 1.839119 1.344325 1.799685 1.487295 1.435214 1.882855 1.349442 1.302861 1.319016 1.435271 1.833864 1.976537 1.641349 1.565839 1.230291 1.402568 1.479033 1.550827 1.457123 1.415637 1.637446 1.626733 1.415320 1.496588 1.259818 1.332004 1.622210 2.071677 2.090317 2.160586 1.588567 2.331497 2.205958 1.784545 2.143039 2.276697 1.730289 2.470373 1.602712 2.137551 2.040470 2.159172 2.223635 2.475899 2.540712 2.400533 2.712033 2.758143 2.753406 2.834258 2.976202 2.872825 3.088915 3.015262 3.026064 2.896224 2.803054 3.055197 3.066394 2.898366 2.866804 2.737074 2.804720 2.661694 2.674727 2.756711 2.555198 2.829030 2.678728 2.815233 2.775889 2.969824 2.890761 2.927547 3.224155 3.006006 4.732526 4.677450 5.202761 5.194432 57.401017 57.405104 57.398605 57.399398 57.400511 57.388527 57.381503 105.851895 105.850911 105.843521 105.848114 5.726379956834D+02 PT987.600S 2017-06-12T05:33:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C H H H H H H H H H H H H H H -0.214099 -0.215426 -0.456608 -0.446981 0.304551 -0.424761 -0.431935 -0.392813 -0.439655 0.054138 -0.717661 0.191900 0.266278 0.274469 0.187202 0.225903 0.237052 0.238384 0.191901 0.184434 0.220941 0.220697 0.238550 0.351772 0.351766 0.00000 -9.94616 -9.93967 -9.93907 -9.93359 -9.91696 -9.88215 -0.96582 -0.92864 -0.91917 -0.90152 -0.74765 -0.67696 -0.61568 -0.60808 -0.60061 -0.54195 -0.48984 -0.47052 -0.45327 -0.43485 -0.43018 -0.42488 -0.41001 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76281 -18.76208 -18.76169 -18.75624 -9.98885 -9.94616 -9.93967 -9.93907 -9.93359 -9.91696 -9.88215 -0.96582 -0.92864 -0.91917 -0.90152 -0.74765 -0.67696 -0.61568 -0.60808 -0.60061 -0.54195 -0.48984 -0.47052 -0.45327 -0.43485 -0.43018 -0.42488 -0.41001 -0.38596 -0.37603 -0.35330 -0.34129 -0.33804 -0.33014 -0.32757 -0.31673 -0.29543 -0.27650 -0.26848 -0.25954 -0.22598 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-0.00402 -0.04068 -0.03583 -0.00632 0.00214 -0.01814 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85931 0.94813 0.91225 1.00974 1.25307 1.14202 0.23376 0.40578 0.34435 1.13243 0.85930 0.94847 0.91373 1.02677 1.09223 1.28460 0.25362 0.30213 0.42628 1.13234 0.85954 0.94070 0.92015 1.27798 1.02435 1.13712 0.49296 0.27572 0.42509 1.13235 0.85952 0.94203 0.92094 1.01852 1.22695 1.19187 0.25270 0.45955 0.46743 1.17433 0.81397 0.73141 0.45418 0.86114 0.87165 0.86222 -0.01790 -0.02949 -0.02592 1.17441 0.81404 0.74073 0.64543 0.74073 0.89977 0.94312 0.07106 0.11619 0.25550 1.17440 0.81405 0.73880 0.65280 0.74054 0.96466 0.88018 0.07718 0.24258 0.12332 1.17441 0.81414 0.74121 0.63761 0.90794 0.77140 0.90125 0.18279 0.09078 0.14688 1.17441 0.81416 0.73821 0.66059 0.86680 0.86653 0.84839 0.14835 0.16273 0.12969 1.17460 0.81406 0.76585 0.48946 0.84919 0.76378 0.85751 0.00979 0.07948 0.12268 1.17419 0.81428 0.72764 0.68878 0.87434 0.93249 0.92598 0.14848 0.21162 0.21015 0.51323 0.29538 0.51388 0.22250 0.51219 0.21909 0.51321 0.30517 0.51283 0.26706 0.51205 0.25122 0.51119 0.24727 0.51530 0.29596 0.51579 0.30421 0.50741 0.27194 0.50732 0.27172 0.50649 0.25574 0.48905 0.15950 0.48923 0.15818 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 O O O O C C C C C C C H H H H H H H H H H H H H H -0.240828 -0.239563 -0.485938 -0.471842 0.304401 -0.400977 -0.408506 -0.368431 -0.409859 0.073612 -0.707966 0.191383 0.263626 0.268717 0.181622 0.220110 0.236728 0.241542 0.188744 0.179998 0.220658 0.220961 0.237764 0.351452 0.352594 0.00000 6.81711878e-01 5.51667758e-02 4.33910970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7327 0.1402 1.1029 2.0587 -59.0304 -68.4749 -62.9154 -0.9785 -0.0803 7.4276 4.4432 -5.0013 0.5581 -0.9785 -0.0803 7.4276 27.0147 -17.0210 -3.9288 9.9288 10.6819 7.2321 10.6879 -9.3343 -9.9797 4.5692 -1323.2616 -483.9278 -303.9202 52.4126 17.8258 -38.8295 26.6174 -22.1324 6.3837 -341.5662 -304.8419 -114.7615 27.5628 -21.3156 -11.7652 0 -575.2931098 4.313E-9 1.144E-4 3.3034162,-3.7183787,0.4149625,-0.7274712,-0.0597067,5.5222574 C01 [X(C7H14O4)] 0.6817119 0.0551668 0.433911 @ 0.000139842 0.000123384 -0.000124649 0.000157944 -0.000139613 0.000101902 -0.000098092 0.000306574 -0.000090878 -0.000155879 -0.000270075 0.000187357 0.000098307 -0.000032038 -0.000029016 -0.000070375 0.000046922 -0.000127615 -0.000151385 -0.000096444 0.000071308 0.000173827 -0.000360454 0.000091884 0.000143739 0.000338661 -0.000313768 -0.000263079 0.000040959 -0.000008862 -0.000019564 -0.000084819 -0.000099556 0.000005419 -0.000003714 0.000095579 -0.000022654 -0.000013031 -0.000037850 0.000008365 -0.000040382 -0.000054409 0.000004237 0.000066353 0.000009565 0.000031757 0.000053687 0.000026691 -0.000062566 0.000043663 0.000006244 0.000013942 -0.000068770 0.000019911 -0.000021499 -0.000020385 0.000079550 0.000062911 0.000048546 0.000071248 0.000002198 0.000021206 0.000040806 0.000004133 0.000028577 0.000033075 0.000038465 0.000022045 0.000032947 -0.000044497 -0.000051794 0.000015491 0.000024503 0.000040943 0.000003044 148.0725 AuxInfo=1/0/N:11,8,9,6,7,10,5,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s1s2;s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000079739 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:11,8,9,6,7,10,5,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s1s2;s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24857.inp" -scrdir="/scratch/" chk=000079739-Freq.chk nprocshared=8 mem=31GB #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 000079739 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 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000326 0.000123 0.041773 0.009690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.943741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.0228567758 138 320 138 44 44 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 25 25 25 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 0 148.0725 AuxInfo=1/0/N:11,8,9,6,7,10,5,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s1s2;s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412927 0.000000 4.355031 3.616359 0.000000 4.238662 4.916275 3.569975 0.000000 2.503326 2.500751 2.428498 2.431529 0.000000 1.476935 2.868414 3.809708 2.822122 1.553018 0.000000 2.872577 1.476422 2.898621 3.799709 1.553357 2.511129 0.000000 3.039947 3.043728 1.478610 2.966762 1.541404 2.530837 2.538493 0.000000 3.841487 3.835063 2.886839 1.476428 1.540800 2.527989 2.521083 2.528431 0.000000 1.464077 1.464909 4.608301 5.053160 2.897868 2.415359 2.417982 3.621169 4.248455 0.000000 2.416667 2.416590 5.640278 6.456129 4.285877 3.742732 3.743759 4.684860 5.715539 1.516771 0.000000 2.127031 3.299075 4.610002 3.045820 2.190230 1.113502 2.805614 3.491941 2.689135 2.693653 4.076627 0.000000 2.069703 3.845040 4.108556 2.574461 2.209138 1.099513 3.485809 2.729963 2.871362 3.338570 4.485468 1.799675 0.000000 3.838779 2.063198 2.482261 4.222014 2.199970 3.478902 1.100335 2.719810 2.861197 3.336641 4.479043 3.841315 4.347520 0.000000 3.308104 2.123361 3.853199 4.021621 2.198914 2.815106 1.114070 3.503352 2.692318 2.696521 4.075736 2.651255 3.850176 1.813401 0.000000 3.449905 4.033250 2.132550 2.594640 2.171774 2.768950 3.496536 1.107898 2.751186 4.359384 5.400320 3.740237 2.512428 3.750956 4.341458 0.000000 2.671771 2.686008 2.141755 3.941665 2.172082 2.747479 2.764317 1.106429 3.484806 3.187205 3.956035 3.795116 3.008479 3.009687 3.811490 1.816559 0.000000 4.660261 4.195635 2.452407 2.141375 2.170458 3.486094 2.808576 2.704836 1.107426 4.916416 6.329788 3.739572 3.836051 2.704844 3.089154 3.014128 3.728324 0.000000 4.121621 4.044788 3.851081 2.128083 2.185734 2.813312 2.697755 3.493732 1.111995 4.330127 5.845442 2.516063 3.317022 3.155901 2.389720 3.793626 4.330327 1.813565 0.000000 2.100739 2.101622 5.225573 5.134831 3.215353 2.619980 2.622645 4.296532 4.278029 1.119043 2.210724 2.408435 3.612254 3.619023 2.412097 4.994901 4.083658 5.025108 4.069479 0.000000 3.380849 2.662939 6.136016 7.183457 4.908497 4.563631 4.039614 5.379641 6.274225 2.159552 1.102501 4.772912 5.417406 4.635511 4.242529 6.212428 4.682965 6.794669 6.304595 2.554432 0.000000 2.662272 3.380826 6.483074 6.853707 4.909117 4.039493 4.565497 5.377256 6.276959 2.159187 1.102500 4.247531 4.638610 5.412711 4.774776 5.943899 4.675905 7.016474 6.341675 2.554623 1.798893 0.000000 2.661565 2.660527 5.373862 6.615590 4.431092 4.035247 4.035552 4.453166 5.950634 2.153527 1.102542 4.620063 4.634293 4.620785 4.618682 5.136111 3.537678 6.473686 6.271923 3.112429 1.793882 1.793972 0.000000 4.896027 4.179231 0.987844 4.349564 3.290070 4.536465 3.718297 2.031567 3.834307 5.180927 6.023828 5.432410 4.733539 3.244124 4.735800 2.485973 2.351951 3.380277 4.828037 5.924892 6.522587 6.883350 5.585203 0.000000 5.221760 5.755166 4.033037 0.988107 3.281150 3.795160 4.529411 3.719018 2.031580 5.983774 7.408744 3.917816 3.534544 4.804129 4.677217 3.297170 4.760840 2.319742 2.518457 6.013707 8.099460 7.825083 7.570153 4.775962 0.000000 C7H14O4 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 0 148.0725 AuxInfo=1/0/N:11,8,9,6,7,10,5,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)/rA:25OOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s1s2;s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8293109 0.7422487 0.6444960 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= 4465 NPrTT= 22428 LenC2= 4291 LenP2D= 15109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.34D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.084252572697 -575.122378064155 -0.038125491458 -575.282391434528 -0.160013370373 -575.290230468966 -0.007839034438 -575.293252743813 -0.003022274847 -575.293325806757 -0.000073062943 -575.293332578870 -0.000006772113 -575.293129957292 0.000202621578 -575.293130199137 -0.000000241845 -575.293130183337 0.000000015800 -575.293130242014 -0.000000058677 -575.293130244803 -0.000000002789 -575.293130244939 -0.000000000136 -575.293130244953 -0.000000000014 -575.293130244945 0.000000000008 -575.293130245 15 5.726377676156e+02 -2.760548009419e+03 9.065942547827e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 4160749568 MDV= 4114673237 LenX= 4114673237 LenY= 4114653752 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.30D-15 1.28D-09 XBig12= 7.84D+01 1.53D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.30D-15 1.28D-09 XBig12= 1.04D+01 3.36D-01. 75 vectors produced by pass 2 Test12= 5.30D-15 1.28D-09 XBig12= 2.24D-02 1.70D-02. 75 vectors produced by pass 3 Test12= 5.30D-15 1.28D-09 XBig12= 3.87D-06 2.20D-04. 38 vectors produced by pass 4 Test12= 5.30D-15 1.28D-09 XBig12= 1.87D-10 1.53D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.28D-09 XBig12= 1.80D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.377 0.810 81.200 -1.571 -0.377 77.695 142.333 1.783 131.699 -3.531 4.117 130.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT629.800S 2017-06-12T05:35:18.000+02:00 -18.76282 -18.76208 -18.76170 -18.75623 -9.98885 -9.94617 -9.93967 -9.93908 -9.93359 -9.91697 -9.88214 -0.96582 -0.92865 -0.91917 -0.90152 -0.74765 -0.67696 -0.61568 -0.60809 -0.60061 -0.54195 -0.48984 -0.47053 -0.45327 -0.43485 -0.43018 -0.42488 -0.41001 -0.38596 -0.37604 -0.35329 -0.34130 -0.33803 -0.33014 -0.32757 -0.31672 -0.29543 -0.27650 -0.26848 -0.25954 -0.22598 -0.21911 -0.20949 -0.20555 0.02370 0.04142 0.05849 0.07542 0.09318 0.10656 0.11079 0.12554 0.12699 0.13128 0.13484 0.14976 0.15690 0.16977 0.17497 0.17869 0.18273 0.19183 0.19933 0.20309 0.20648 0.21781 0.22011 0.22614 0.24274 0.28248 0.28363 0.29455 0.31213 0.32848 0.33981 0.34202 0.34749 0.36792 0.37749 0.39238 0.40092 0.40917 0.43535 0.44218 0.46893 0.50713 0.51694 0.54673 0.56769 0.57548 0.63508 0.65734 0.66592 0.73756 0.80602 0.82090 0.84084 0.85898 0.86604 0.87258 0.89873 0.90244 0.92756 0.95434 0.95890 0.98315 1.00915 1.01157 1.05473 1.06683 1.08181 1.10144 1.11433 1.14471 1.14974 1.16694 1.19985 1.21653 1.23590 1.26977 1.27737 1.31583 1.46052 1.66318 1.67404 1.73870 1.79176 22.42844 22.49014 22.59946 22.60311 22.62276 22.63535 22.68531 41.48002 41.49026 41.53730 41.55572 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 O O O O C C C C C C C H H H H H H H H H H H H H H -0.240786 -0.239563 -0.485951 -0.471830 0.304477 -0.401299 -0.408391 -0.368410 -0.409966 0.073656 -0.707966 0.191453 0.263706 0.268682 0.181600 0.220081 0.236762 0.241569 0.188770 0.179950 0.220660 0.220961 0.237771 0.351456 0.352606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.240786 -0.239563 -0.134495 -0.119224 0.304477 0.053859 0.041892 0.088433 0.020374 0.253606 -0.028574 0.00000 -6.88106290e-01 -8.07497159e-02 4.19852153e-01 1.03377273e+02 8.10075776e-01 8.12000028e+01 -1.57085479e+00 -3.76881194e-01 7.76946767e+01 -12.4089 -0.0013 -0.0012 -0.0009 3.6821 17.2889 81.8207 87.4019 126.2803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.8121 87.3915 126.2618 149.3659 173.1777 186.6824 212.8390 223.1912 237.8426 279.8465 296.9948 313.4772 326.4361 391.4386 463.5305 513.7790 531.2432 541.3640 656.4758 770.8530 792.5760 794.5729 901.7267 916.3462 928.5900 944.3063 969.8331 982.6290 996.3914 1028.5663 1070.8059 1088.7135 1102.5474 1140.0633 1145.3022 1171.2754 1198.2727 1211.8722 1225.7108 1251.0423 1278.9823 1321.8127 1329.5137 1347.3058 1358.1674 1367.8402 1390.0113 1399.3729 1408.5432 1448.6612 1457.6104 1459.6435 1466.7506 1467.8823 1474.6203 2879.2956 2927.2477 2937.1147 2946.0982 2980.3642 3010.4579 3027.9189 3049.2718 3101.1154 3109.5262 3116.6185 3116.7803 3594.8810 3598.5464 3.8681 3.5476 3.1428 3.1551 1.1878 1.2415 3.0161 1.2045 3.0839 2.6307 2.9491 2.1544 3.2983 2.2464 4.1444 3.4426 4.3533 4.6693 3.6205 3.2577 2.9039 2.7268 2.2878 1.9798 1.6194 6.3136 5.9643 4.7878 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