Gaussian 09 GINC-KIMIK2027 CBGUSER 000102993 EM64L-G09RevD.01 30-Jul-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 92.0523 0 1 AuxInfo=1/0/N:6,7,4,3,5,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20301.inp" -scrdir="/scratch/" chk=000102993.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 000102993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 3 5 4 5 4 6 8 9 10 7 11 12 13 14 15 16 17 1.4303 1.4345 1.4274 1.434 1.5096 1.5137 1.0967 1.0959 1.0931 1.5165 1.0952 1.0955 1.0951 1.094 1.0943 1.0943 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 6 2 2 2 3 3 9 1 1 1 2 2 7 3 3 3 12 12 13 5 5 5 15 15 16 1 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 5 5 4 6 8 6 8 8 3 9 10 9 10 10 2 7 11 7 11 11 12 13 14 13 14 14 15 16 17 16 17 17 104.6264 104.1572 103.0928 110.6161 107.532 113.9916 110.7467 110.4616 102.8442 108.0511 110.5368 112.5089 113.3209 109.311 109.9403 109.9455 108.3082 109.3925 108.8094 110.4246 111.0973 110.3068 111.2406 106.5532 108.7761 108.7216 110.9224 110.9415 110.6594 109.403 107.4008 107.3834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 5 5 5 4 4 4 1 1 1 6 6 6 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 2 2 2 11 11 11 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 5 5 5 4 4 4 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 4 6 8 2 7 11 3 9 10 1 7 11 2 9 10 2 9 10 2 9 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 29.5858 151.8288 -87.4715 -9.6789 110.8123 -128.4499 33.1296 -86.0329 154.3956 -15.6343 -136.459 102.8283 -39.6212 76.3877 -158.9694 -159.5679 -43.559 81.0838 75.1392 -168.8519 -44.2091 -56.7318 61.1974 -178.0709 58.8845 176.8137 -62.4546 -175.6716 -57.7424 62.9893 58.3919 -179.7968 -60.7071 179.2135 -58.9753 60.1144 -61.0623 60.749 179.8387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1930 LenP2D= 7283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.88D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00214 0.00507 0.00958 0.03226 0.04467 0.04966 0.05339 0.05668 0.05773 0.05799 0.05817 0.05856 0.07177 0.08173 0.09923 0.10908 0.11288 0.13710 0.15304 0.15644 0.15780 0.16022 0.16138 0.16192 0.16368 0.19310 0.21311 0.25855 0.28433 0.30801 0.32000 0.33307 0.34107 0.34161 0.34179 0.34259 0.34295 0.34347 0.34407 0.34450 0.34650 0.36217 0.37803 0.40394 RFO step: Lambda=-1.37691999D-08. 1 2 3 0.00201770 0.00000392 0.00000000 0.00000257 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.82558 2.79575 2.78730 2.77561 2.94634 2.89425 2.08953 2.09899 2.07982 2.86445 2.10654 2.08789 2.08475 2.09215 2.08464 2.08534 2.08240 1.87307 1.81135 1.81396 1.93257 1.84913 1.99117 1.93775 1.93085 1.82900 1.92670 1.86957 1.92983 1.98569 1.91992 1.83803 1.92897 1.89383 1.92761 1.90229 1.96819 1.93303 1.92966 1.93010 1.88859 1.89406 1.88705 1.91780 1.92174 1.91469 1.89898 1.90321 1.90721 -0.08098 2.06435 -2.12453 0.46721 2.54915 -1.56754 0.61710 -1.46108 2.73192 -0.67688 -2.75972 1.35209 -0.32940 1.74666 -2.36584 -2.43577 -0.35971 1.81098 1.65141 -2.55572 -0.38503 -1.05557 1.03771 3.12717 0.98328 3.07657 -1.11716 -3.10027 -1.00699 1.08248 1.05763 -3.13417 -1.03457 3.08453 -1.10727 0.99233 -1.06554 1.02584 3.12544 -0.00003 0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00014 0.00001 -0.00002 0.00029 0.00009 -0.00005 -0.00002 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00037 -0.00018 0.00011 0.00033 -0.00025 -0.00025 0.00017 -0.00008 0.00012 -0.00004 0.00003 -0.00002 -0.00007 -0.00002 -0.00027 -0.00011 0.00024 0.00013 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00006 -0.00001 0.00005 -0.00005 -0.00002 -0.00002 0.00002 0.00003 -0.00350 -0.00356 -0.00364 0.00318 0.00312 0.00326 -0.00084 -0.00086 -0.00083 -0.00145 -0.00123 -0.00133 0.00263 0.00265 0.00255 0.00230 0.00231 0.00222 0.00247 0.00248 0.00239 -0.00005 0.00000 0.00001 0.00015 0.00020 0.00021 0.00012 0.00016 0.00017 0.00045 0.00043 0.00042 0.00013 0.00011 0.00010 0.00019 0.00017 0.00016 -0.00007 0.00010 0.00005 -0.00004 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 0.00003 -0.00012 0.00004 -0.00001 0.00008 -0.00004 -0.00002 -0.00004 0.00003 -0.00002 -0.00001 -0.00008 0.00000 0.00004 0.00001 0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00006 -0.00002 0.00002 0.00001 -0.00004 -0.00038 -0.00048 -0.00043 0.00024 0.00023 0.00023 -0.00026 -0.00024 -0.00019 0.00005 0.00013 0.00004 0.00040 0.00038 0.00035 0.00037 0.00035 0.00032 0.00045 0.00043 0.00040 0.00024 0.00024 0.00027 0.00021 0.00022 0.00025 0.00017 0.00017 0.00020 -0.00010 -0.00005 -0.00008 -0.00013 -0.00009 -0.00012 -0.00007 -0.00002 -0.00005 -0.00022 -0.00004 0.00006 -0.00006 0.00033 0.00012 -0.00004 -0.00002 -0.00001 -0.00009 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00037 -0.00017 0.00010 0.00041 -0.00023 -0.00037 0.00021 -0.00010 0.00020 -0.00007 0.00002 -0.00006 -0.00003 -0.00004 -0.00028 -0.00018 0.00024 0.00016 -0.00004 0.00008 0.00000 0.00004 -0.00002 0.00002 -0.00006 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00388 -0.00404 -0.00407 0.00342 0.00336 0.00349 -0.00110 -0.00110 -0.00102 -0.00140 -0.00110 -0.00128 0.00303 0.00303 0.00290 0.00267 0.00267 0.00254 0.00292 0.00291 0.00279 0.00019 0.00024 0.00028 0.00037 0.00042 0.00045 0.00028 0.00033 0.00037 0.00036 0.00037 0.00034 0.00000 0.00002 -0.00002 0.00012 0.00014 0.00011 2.82536 2.79571 2.78736 2.77555 2.94666 2.89438 2.08949 2.09898 2.07981 2.86437 2.10658 2.08792 2.08475 2.09217 2.08464 2.08533 2.08239 1.87270 1.81117 1.81406 1.93298 1.84890 1.99080 1.93797 1.93075 1.82920 1.92663 1.86959 1.92977 1.98566 1.91988 1.83775 1.92878 1.89407 1.92778 1.90225 1.96827 1.93303 1.92970 1.93008 1.88861 1.89400 1.88707 1.91782 1.92174 1.91465 1.89898 1.90324 1.90721 -0.08486 2.06031 -2.12860 0.47063 2.55250 -1.56404 0.61600 -1.46218 2.73090 -0.67828 -2.76082 1.35081 -0.32637 1.74969 -2.36294 -2.43310 -0.35704 1.81352 1.65432 -2.55280 -0.38224 -1.05538 1.03795 3.12746 0.98365 3.07698 -1.11670 -3.09999 -1.00665 1.08285 1.05799 -3.13379 -1.03423 3.08453 -1.10726 0.99231 -1.06542 1.02598 3.12555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.008172 0.002018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.542418e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 3 5 4 5 4 6 8 9 10 7 11 12 13 14 15 16 17 1.4952 1.4794 1.475 1.4688 1.5591 1.5316 1.1057 1.1107 1.1006 1.5158 1.1147 1.1049 1.1032 1.1071 1.1031 1.1035 1.102 -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 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 3 4 1 1 1 4 4 6 2 2 2 3 3 9 1 1 1 2 2 7 3 3 3 12 12 13 5 5 5 15 15 16 1 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 5 5 4 6 8 6 8 8 3 9 10 9 10 10 2 7 11 7 11 11 12 13 14 13 14 14 15 16 17 16 17 17 107.3191 103.7825 103.9321 110.7282 105.9473 114.0856 111.0252 110.6294 104.7939 110.3916 107.1187 110.5711 113.7717 110.0035 105.3115 110.5216 108.5086 110.4441 108.993 112.7693 110.7545 110.5613 110.5868 108.2082 108.5218 108.1201 109.8816 110.1075 109.7035 108.8034 109.046 109.2752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 5 5 5 3 3 3 5 5 5 4 4 4 1 1 1 6 6 6 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 2 2 2 11 11 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 5 5 5 4 4 4 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 4 6 8 2 7 11 3 9 10 1 7 11 2 9 10 2 9 10 2 9 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 -4.64 118.2788 -121.7264 26.7694 146.0554 -89.8132 35.3571 -83.7135 156.5273 -38.7825 -158.1201 77.4691 -18.8734 100.0763 -135.5525 -139.5594 -20.6097 103.7615 94.6187 -146.4317 -22.0605 -60.4799 59.4565 179.1739 56.3379 176.2742 -64.0083 -177.6324 -57.696 62.0214 60.598 -179.5745 -59.2763 176.7304 -63.4421 56.8561 -61.0511 58.7764 -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 92.0523 AuxInfo=1/0/N:6,7,4,3,5,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.348878 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-0.19706 0.07148 -0.15440 -0.20334 -0.41610 0.02341 -1.05096 -0.56790 -0.50267 -0.25574 -0.28705 -0.05388 -0.65169 -0.53638 0.42114 0.78311 0.33536 0.60489 0.29790 -0.78429 -0.05155 0.48645 -0.71919 -1.54661 1.92609 -0.07357 -0.47604 0.33869 -0.23441 0.09553 0.04576 -0.09380 -0.07173 -0.04285 0.00959 -0.03047 -0.16045 -0.00272 -0.00329 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 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 H 1S 2S 9 H 1S 2S 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 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 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 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 H 1S|2S|9 H 1S|2S|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 1.13235 0.85935 0.94581 0.90205 1.00774 1.15311 1.28010 0.19386 0.38875 0.39290 1.13234 0.85937 0.94654 0.89392 1.02495 1.07881 1.33748 0.23363 0.28738 0.45188 1.17436 0.81410 0.75187 0.48961 0.84998 0.83116 0.90796 0.03951 0.04524 0.13035 1.17433 0.81413 0.75189 0.58094 0.71998 0.93901 0.97483 0.04800 0.12936 0.20347 1.17452 0.81397 0.77290 0.46194 0.82434 0.70938 0.97535 0.01018 0.04952 0.16630 1.17419 0.81431 0.72765 0.67885 0.87570 0.93255 0.93052 0.13674 0.22363 0.21749 1.17421 0.81429 0.73289 0.65748 0.90116 0.92696 0.90880 0.16500 0.20734 0.19414 0.52332 0.25482 0.51953 0.27796 0.51872 0.24730 0.52618 0.25627 0.51145 0.26269 0.51231 0.24955 0.51251 0.27618 0.51110 0.26642 0.51129 0.26437 0.51193 0.26141 -1.3064 -0.2965 -0.4115 1.4014 -39.7197 -46.6490 -41.9041 3.6746 1.3907 -0.9480 3.0379 -3.8913 0.8535 3.6746 1.3907 -0.9480 4.2153 -3.3097 2.8922 -4.5751 2.4990 1.4358 1.0173 -1.9676 -1.3428 -0.0693 -665.1794 -245.1481 -95.6369 -7.6417 8.0914 2.1540 5.2952 3.8191 1.7002 -151.6916 -128.3110 -57.9794 3.0082 4.6667 -0.4359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,4,3,5,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.343872 0.000000 1.495232 2.404344 0.000000 2.406082 1.474976 1.559135 0.000000 1.479448 1.468788 2.396153 2.316276 0.000000 2.490481 3.685321 1.531572 2.593386 3.478905 0.000000 2.461449 2.451598 3.666974 3.656004 1.515804 4.838487 0.000000 2.089705 2.962504 1.105730 2.211469 3.117623 2.182126 4.116491 0.000000 3.008167 2.133303 2.209444 1.110739 2.772393 2.634826 4.222052 3.072396 0.000000 3.284871 2.083873 2.241784 1.100592 3.242126 3.247300 4.400743 2.431127 1.811464 0.000000 2.116237 2.113221 2.887288 2.696898 1.114734 3.549828 2.201863 3.829776 2.695713 3.738819 0.000000 2.759186 3.779998 2.183058 2.830835 3.422097 1.104866 4.839858 3.102134 2.483255 3.671053 3.140302 0.000000 2.747421 4.468925 2.179358 3.543571 4.010426 1.103202 5.187318 2.514951 3.703057 4.177403 4.133663 1.788720 0.000000 3.454151 4.231648 2.182633 2.888982 4.340520 1.107119 5.742513 2.544963 2.827107 3.221014 4.426352 1.795436 1.789550 0.000000 2.718605 3.405930 4.143301 4.431718 2.156830 5.101252 1.103146 4.613974 4.913145 5.275077 2.548318 5.032356 5.255938 6.111501 0.000000 3.419296 2.737178 4.475573 4.123248 2.159976 5.637281 1.103513 4.990077 4.555856 4.805073 2.537538 5.518584 6.103762 6.486428 1.794275 0.000000 2.704806 2.677855 3.770997 3.843106 2.153670 5.116227 1.101957 3.920634 4.634767 4.374915 3.105128 5.341922 5.405530 5.946071 1.795722 1.798578 0.000000 5.1246829 1.9999826 1.5874791 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1926 LenP2D= 7227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.33D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -346.352320411012 -346.403769468850 -0.051449057838 -346.503219494737 -0.099450025887 -346.506151087925 -0.002931593188 -346.508103207552 -0.001952119628 -346.508118887242 -0.000015679690 -346.508122828128 -0.000003940886 -346.508123242500 -0.000000414372 -346.508194064564 -0.000070822064 -346.508194096764 -0.000000032200 -346.508194096399 0.000000000365 -346.508194099053 -0.000000002654 -346.508194099070 -0.000000000017 -346.508194099071 -0.000000000001 -346.508194099 14 3.454751325620e+02 -1.485790184059e+03 4.560780539415e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9351202. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.13958082e-01 -1.16651627e-01 -1.61900457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003189798 0.018229759 0.016276418 0.017858342 -0.016750135 -0.011757453 -0.032641092 -0.000302219 -0.012173940 -0.017389985 -0.017686747 -0.000798226 0.045587255 0.016114068 0.008084452 -0.002126172 0.007073832 0.002147922 0.004809548 -0.000319527 -0.004942692 -0.001535354 -0.003395986 -0.010972533 -0.010467626 0.000111754 0.007642796 0.001292299 -0.004702090 -0.004219248 0.000234535 0.002015443 0.010565590 0.000284081 -0.002565372 0.005997775 -0.002066538 0.005082859 -0.003018985 -0.004387369 -0.003548465 -0.003928994 0.001574205 0.004671287 0.004244829 0.005692711 -0.003236078 0.002045605 -0.003529043 -0.000792383 -0.005193315 0.045587255 0.011204856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -346.519561280241 -346.519634469088 -0.000073188847 -346.519634897589 -0.000000428501 -346.519635240350 -0.000000342762 -346.519674756786 -0.000039516435 -346.519674797098 -0.000000040312 -346.519674811223 -0.000000014125 -346.519674822277 -0.000000011054 -346.519674823389 -0.000000001113 -346.519674823411 -0.000000000022 -346.519674823416 -0.000000000005 -346.519674823 11 3.448678507458e+02 -1.469074881733e+03 4.482188179733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9350036. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 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 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 -18.770040 -18.760260 -9.991328 -9.956332 -9.949501 -9.892958 -9.885656 -0.979591 -0.891172 -0.724467 -0.663285 -0.614084 -0.549118 -0.527237 -0.455017 -0.440194 -0.419715 -0.386275 -0.371635 -0.362223 -0.346972 -0.336703 -0.329686 -0.319274 -0.285601 -0.275104 -0.218386 -0.205355 0.043071 0.066952 0.083646 0.105533 0.116596 0.122096 0.128109 0.145122 0.148015 0.155511 0.168602 0.184076 0.187436 0.195691 0.201345 0.205980 0.239491 0.256637 0.277486 0.282724 0.294720 0.298018 0.311480 0.345580 0.352725 0.359813 0.380074 0.389030 0.428058 0.442785 0.465737 0.497188 0.636388 0.781396 0.813412 0.825622 0.845049 0.880080 0.914444 0.929820 0.972286 0.983905 1.022852 1.039745 1.076402 1.085969 1.087009 1.094533 1.115236 1.154428 1.221574 1.266438 1.300901 1.717271 1.768178 22.424805 22.488217 22.575068 22.624486 22.629275 41.524616 41.545747 29.117417 29.117403 15.961530 15.960274 15.957975 15.956453 15.955369 2.263744 2.763906 1.510399 1.523719 1.571601 1.548868 1.714543 1.202667 1.217255 1.489510 1.320061 1.272638 1.170355 1.337634 1.335238 1.126334 1.338551 1.825731 2.371266 2.269700 2.233786 1.955000 2.075676 1.091336 1.521383 1.195049 1.461922 1.240936 1.868455 1.403826 1.367700 0.973654 1.363065 1.214603 1.260442 1.050986 1.453019 1.484491 1.596139 1.440893 1.481968 1.409713 1.672251 1.390860 1.711199 2.102096 2.180316 1.999109 2.146515 2.179318 2.369057 1.881022 1.518089 2.401087 2.626838 2.677898 2.644785 2.815396 2.990343 2.918517 2.863913 2.940197 2.936820 2.887637 2.852700 2.590839 2.693660 2.588364 2.649114 2.693184 2.759835 2.694808 2.732644 2.863418 5.150021 5.162254 57.402443 57.415118 57.389901 57.385146 57.382216 105.848286 105.845578 3.448678507458D+02 PT1014.300S 2017-07-30T08:11:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.256000 -0.246297 -0.034150 -0.335941 0.041612 -0.711625 -0.682263 0.221855 0.202506 0.233982 0.217547 0.225853 0.238141 0.211308 0.222480 0.224337 0.226656 0.00000 -9.89296 -9.88566 -0.97959 -0.89117 -0.72447 -0.66329 -0.61408 -0.54912 -0.52724 -0.45502 -0.44019 -0.41971 -0.38627 -0.37163 -0.36222 -0.34697 -0.33670 -0.32969 -0.31927 -0.28560 -0.27510 -0.21839 -0.20535 0.04307 0.06695 0.08365 0.10553 0.11660 0.12210 0.12811 0.14512 0.14801 0.15551 0.16860 0.18408 0.18744 0.19569 0.20135 0.20598 0.23949 0.25664 0.27749 0.28272 0.29472 0.29802 0.31148 0.34558 0.35272 0.35981 0.38007 0.38903 0.42806 0.44279 0.46574 0.49719 0.63639 0.78140 0.81341 0.82562 0.84505 0.88008 0.91444 0.92982 0.97229 0.98390 1.02285 1.03974 1.07640 1.08597 1.08701 1.09453 1.11524 1.15443 1.22157 1.26644 1.30090 1.71727 1.76818 22.42480 22.48822 22.57507 22.62449 22.62928 41.52462 41.54575 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 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 -18.77004 -18.76026 -9.99133 -9.95633 -9.94950 -9.89296 -9.88566 -0.97959 -0.89117 -0.72447 -0.66329 -0.61408 -0.54912 -0.52724 -0.45502 -0.44019 -0.41971 -0.38627 -0.37163 -0.36222 -0.34697 -0.33670 -0.32969 -0.31927 -0.28560 -0.27510 -0.21839 -0.20535 0.04307 0.06695 0.08365 0.10553 0.11660 0.12210 0.12811 0.14512 0.14801 0.15551 0.16860 0.18408 0.18744 0.19569 0.20135 0.20598 0.23949 0.25664 0.27749 0.28272 0.29472 0.29802 0.31148 0.34558 0.35272 0.35981 0.38007 0.38903 0.42806 0.44279 0.46574 0.49719 0.63639 0.78140 0.81341 0.82562 0.84505 0.88008 0.91444 0.92982 0.97229 0.98390 1.02285 1.03974 1.07640 1.08597 1.08701 1.09453 1.11524 1.15443 1.22157 1.26644 1.30090 1.71727 1.76818 22.42480 22.48822 22.57507 22.62449 22.62928 41.52462 41.54575 -0.00009 0.58056 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07289 -0.10023 0.01303 0.03409 0.00600 0.00281 0.03942 0.00070 -0.01022 -0.02442 0.00795 0.00455 0.02414 -0.00108 -0.00133 -0.00312 -0.00639 0.02014 -0.03061 -0.00294 0.00312 0.02380 -0.05283 0.00849 -0.00227 0.00942 0.01449 -0.00180 -0.01665 -0.00653 -0.00451 -0.00298 0.00077 -0.00773 -0.00477 -0.00042 0.01619 0.00517 -0.00803 0.00879 -0.00094 -0.00321 -0.00009 -0.00594 -0.00738 0.00984 -0.01515 0.00103 0.00829 0.00298 -0.00607 0.00109 -0.00967 0.02819 -0.01174 0.00895 0.01783 0.00632 0.00817 -0.00077 0.00464 0.00704 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0.87955 0.00221 0.08994 0.02106 0.20482 0.25069 -0.05065 0.13987 -0.35475 0.13463 -0.02023 -0.21738 -0.24696 0.08839 0.41182 0.58560 -0.75142 -0.26321 -0.35065 -0.44017 -0.15065 0.09439 -1.03883 -0.28524 0.21904 0.66516 -0.77828 -0.05225 -0.28989 -0.59868 -0.14805 2.00683 0.27738 -0.71523 0.94880 0.27606 0.32875 0.06192 0.09952 0.00593 -0.08259 -0.03469 -0.01719 -0.11927 0.07037 -0.01222 -0.00990 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 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 H 1S 2S 9 H 1S 2S 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 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 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 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 H 1S|2S|9 H 1S|2S|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 1.13246 0.85928 0.95042 0.91910 0.98376 1.12181 1.28745 0.21691 0.39906 0.41416 1.13246 0.85927 0.95352 0.91177 1.00676 1.06522 1.32279 0.26510 0.29120 0.45138 1.17450 0.81410 0.75095 0.51294 0.79111 0.79357 0.94508 0.03239 0.04449 0.16653 1.17443 0.81413 0.74866 0.61449 0.70058 0.92521 0.96052 0.04932 0.14935 0.20336 1.17465 0.81405 0.77358 0.49051 0.84668 0.69191 0.91971 0.02097 0.04885 0.14406 1.17425 0.81435 0.72914 0.67744 0.88457 0.92350 0.90611 0.15169 0.22790 0.20072 1.17421 0.81431 0.72990 0.67560 0.87273 0.92627 0.93233 0.13155 0.19967 0.22109 0.51886 0.25393 0.51378 0.28820 0.51548 0.25192 0.51737 0.29064 0.50898 0.27110 0.50884 0.25160 0.50757 0.28265 0.50665 0.27007 0.50683 0.27239 0.50626 0.25498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.284401 -0.259475 -0.025672 -0.340056 0.075040 -0.689661 -0.677657 0.227210 0.198019 0.232601 0.191992 0.219915 0.239553 0.209780 0.223279 0.220775 0.238758 0.00000 -5.77486050e-01 -1.81725243e-01 2.81260714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4678 -0.4619 0.7149 1.6967 -38.8726 -46.5904 -42.0648 3.9400 1.7284 0.8791 3.6367 -4.0811 0.4444 3.9400 1.7284 0.8791 5.5591 -6.2126 17.2258 -4.3679 3.1180 4.5837 -0.0026 -2.5079 6.1228 -0.6560 -705.8167 -253.0545 -96.9559 -11.1382 12.6135 -3.2176 4.8417 6.2150 -0.2036 -160.1151 -136.7071 -60.2378 -2.3423 6.5159 -3.0212 0 -346.5196748 8.59E-9 2.03E-5 2.703796,-3.0342095,0.3304135,2.9292685,1.2850119,0.6535955 C01 [X(C5H10O2)] -0.577486 -0.1817252 0.2812607 @ -0.000039548 0.000008122 -0.000061408 0.000019055 0.000020511 0.000013177 0.000052075 0.000012827 0.000014939 -0.000021144 0.000008538 0.000016275 0.000033038 -0.000060717 0.000028872 -0.000023681 -0.000005439 -0.000011985 -0.000013424 0.000007340 0.000001855 -0.000003684 -0.000016148 -0.000005118 -0.000002068 0.000012637 0.000021745 -0.000002705 -0.000009689 0.000033286 -0.000006741 0.000017469 -0.000000572 0.000002220 0.000018839 -0.000005722 0.000002402 0.000002548 -0.000022916 -0.000000896 0.000003001 -0.000002196 0.000001007 -0.000000620 -0.000017893 0.000001716 0.000000373 0.000002611 0.000002379 -0.000019592 -0.000004949 92.0523 AuxInfo=1/0/N:6,7,4,3,5,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000102993 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:6,7,4,3,5,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28690.inp" -scrdir="/scratch/" chk=000102993-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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| 0.000136 0.000035 0.035604 0.012081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.621371e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 329.4685586394 90 208 90 28 28 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,4,3,5,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.343871 0.000000 1.495232 2.404344 0.000000 2.406081 1.474975 1.559134 0.000000 1.479448 1.468788 2.396153 2.316276 0.000000 2.490481 3.685321 1.531572 2.593386 3.478905 0.000000 2.461449 2.451597 3.666974 3.656003 1.515803 4.838487 0.000000 2.089706 2.962504 1.105731 2.211469 3.117623 2.182126 4.116491 0.000000 3.008166 2.133303 2.209443 1.110739 2.772394 2.634826 4.222052 3.072396 0.000000 3.284870 2.083873 2.241784 1.100592 3.242126 3.247299 4.400743 2.431127 1.811463 0.000000 2.116236 2.113220 2.887287 2.696898 1.114733 3.549828 2.201863 3.829776 2.695713 3.738819 0.000000 2.759185 3.779998 2.183057 2.830834 3.422097 1.104866 4.839857 3.102134 2.483255 3.671052 3.140302 0.000000 2.747421 4.468926 2.179358 3.543571 4.010427 1.103202 5.187318 2.514952 3.703057 4.177403 4.133663 1.788720 0.000000 3.454151 4.231648 2.182632 2.888982 4.340520 1.107119 5.742513 2.544963 2.827106 3.221014 4.426352 1.795436 1.789550 0.000000 2.718605 3.405930 4.143301 4.431718 2.156830 5.101252 1.103146 4.613975 4.913145 5.275076 2.548317 5.032356 5.255938 6.111501 0.000000 3.419296 2.737178 4.475574 4.123248 2.159976 5.637281 1.103513 4.990078 4.555856 4.805073 2.537537 5.518584 6.103762 6.486428 1.794275 0.000000 2.704807 2.677854 3.770997 3.843105 2.153670 5.116227 1.101957 3.920634 4.634767 4.374915 3.105128 5.341922 5.405531 5.946071 1.795722 1.798578 0.000000 C5H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,4,3,5,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 5.1246842 1.9999826 1.5874792 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= 1953 NPrTT= 9768 LenC2= 1926 LenP2D= 7227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.33D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -346.371970569214 -346.415548200993 -0.043577631779 -346.510955337054 -0.095407136060 -346.517184938716 -0.006229601663 -346.519665821383 -0.002480882667 -346.519694665242 -0.000028843859 -346.519700262739 -0.000005597497 -346.519701000872 -0.000000738133 -346.519704146375 -0.000003145502 -346.519704210885 -0.000000064510 -346.519704208077 0.000000002807 -346.519704219284 -0.000000011207 -346.519704219950 -0.000000000665 -346.519704219954 -0.000000000004 -346.519704219960 -0.000000000005 -346.519704220 15 3.448677264130e+02 -1.469074756067e+03 4.482187667951e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9350188. IVT= 44116 IEndB= 44116 NGot= 402653184 MDV= 394222509 LenX= 394222509 LenY= 394213968 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9346490. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.21D-15 1.85D-09 XBig12= 5.56D+01 2.29D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.21D-15 1.85D-09 XBig12= 1.17D+01 6.10D-01. 51 vectors produced by pass 2 Test12= 3.21D-15 1.85D-09 XBig12= 2.45D-02 2.35D-02. 51 vectors produced by pass 3 Test12= 3.21D-15 1.85D-09 XBig12= 3.81D-06 3.11D-04. 22 vectors produced by pass 4 Test12= 3.21D-15 1.85D-09 XBig12= 1.10D-10 1.19D-06. 2 vectors produced by pass 5 Test12= 3.21D-15 1.85D-09 XBig12= 5.14D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 228 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.335 2.771 55.148 -1.987 -0.614 50.544 99.687 3.500 89.493 -4.651 -0.753 80.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT255.300S 2017-07-30T08:12:49.000+02:00 -18.77004 -18.76026 -9.99133 -9.95634 -9.94951 -9.89297 -9.88566 -0.97959 -0.89117 -0.72447 -0.66329 -0.61408 -0.54912 -0.52724 -0.45502 -0.44020 -0.41971 -0.38628 -0.37164 -0.36222 -0.34697 -0.33670 -0.32969 -0.31927 -0.28560 -0.27511 -0.21838 -0.20536 0.04306 0.06695 0.08363 0.10553 0.11660 0.12210 0.12811 0.14513 0.14801 0.15551 0.16860 0.18408 0.18744 0.19569 0.20135 0.20598 0.23949 0.25663 0.27749 0.28272 0.29472 0.29801 0.31146 0.34558 0.35272 0.35981 0.38008 0.38903 0.42803 0.44279 0.46573 0.49719 0.63637 0.78139 0.81341 0.82560 0.84505 0.88008 0.91445 0.92982 0.97229 0.98391 1.02284 1.03975 1.07640 1.08597 1.08701 1.09453 1.11523 1.15442 1.22158 1.26644 1.30090 1.71727 1.76817 22.42480 22.48821 22.57506 22.62448 22.62927 41.52462 41.54575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.284395 -0.259479 -0.025919 -0.340051 0.075161 -0.689573 -0.677693 0.227246 0.198050 0.232604 0.191972 0.219911 0.239560 0.209782 0.223281 0.220781 0.238762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.284395 -0.259479 0.201327 0.090603 0.267133 -0.020320 0.005132 0.00000 5.91438143e-01 1.48992639e-01 2.71205941e-01 7.23347418e+01 2.77142503e+00 5.51483962e+01 -1.98719250e+00 -6.13889695e-01 5.05435833e+01 -19.9899 -8.1737 -0.0008 -0.0007 -0.0003 16.3642 39.7133 174.8229 193.4550 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 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 37.8615 174.7850 193.4528 219.1317 259.7856 361.8464 416.5483 489.4250 615.2823 643.8965 760.3153 790.1607 839.9063 891.2767 931.5664 976.3923 1054.2251 1074.5801 1076.5264 1120.1156 1132.8855 1153.9386 1197.9013 1277.9929 1305.9852 1313.6851 1348.8504 1367.7502 1388.5862 1395.7375 1458.1693 1458.3607 1463.8688 1469.8605 1478.4185 2920.9044 2960.8998 2981.9088 3007.0551 3014.8941 3076.1771 3096.1227 3102.3253 3108.3708 3120.2036 3.3781 2.2714 1.1147 1.1434 2.1692 2.6403 2.5471 2.9201 3.5129 6.4443 3.4491 3.0953 2.9234 2.2931 1.3392 5.9048 2.5280 1.6192 2.0002 2.1399 1.9359 2.2630 1.2454 1.1646 1.2074 1.2525 1.3625 1.3680 1.2331 1.3945 1.0491 1.0465 1.0471 1.0694 1.0688 1.0847 1.0685 1.0370 1.0357 1.0867 1.0981 1.0987 1.0988 1.0995 1.1008 0.0029 0.0409 0.0246 0.0324 0.0863 0.2037 0.2604 0.4121 0.7835 1.5742 1.1747 1.1386 1.2151 1.0732 0.6847 3.3167 1.6554 1.1016 1.3658 1.5818 1.4639 1.7754 1.0530 1.1207 1.2133 1.2735 1.4606 1.5078 1.4009 1.6006 1.3143 1.3114 1.3221 1.3612 1.3764 5.4525 5.5193 5.4327 5.5177 5.8196 6.1222 6.2052 6.2305 6.2594 6.3144 2.2703 7.8203 0.3866 0.9273 4.0111 3.4243 3.2523 8.9775 0.2637 2.8788 25.5781 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