Gaussian 09 GINC-KIMIK2107 CBGUSER 000000264 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 80.0416 0 1 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:14OO1CCCC3HHHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31223.inp" -scrdir="/scratch/" chk=000000264.chk nprocshared=8 mem=21GB #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 000000264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 3 4 4 4 5 5 5 6 14 6 4 5 7 8 6 9 10 11 12 13 1.3557 0.981 1.2245 1.5239 1.5218 1.097 1.097 1.5084 1.0954 1.0955 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 11 11 12 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 14 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 2 4 4 111.9281 112.7847 109.7633 109.819 108.9638 108.7782 106.5312 111.842 109.9918 109.7051 108.0789 108.1797 108.9745 110.9005 110.9003 110.3176 108.3192 108.1507 108.1541 123.2749 112.9116 123.8009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 3 3 9 9 10 10 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 2 4 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 1 2 1 2 1 2 -0.4774 -179.2271 -179.5312 -59.4261 60.4296 58.7696 178.8748 -61.2695 -58.03 62.0751 -178.0692 60.199 -60.1968 179.9991 -177.6509 61.9533 -57.8508 -61.8902 177.7141 57.9099 -176.2803 4.9777 62.5013 -116.2407 -55.3517 125.9062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1349 LenP2D= 5143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 4.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00449 0.00478 0.00653 0.02273 0.03643 0.03720 0.04577 0.04915 0.05203 0.05546 0.05581 0.08204 0.09470 0.12140 0.13283 0.14337 0.16000 0.16059 0.16218 0.21545 0.22186 0.22604 0.26016 0.30009 0.30511 0.32402 0.33991 0.34024 0.34104 0.34219 0.34284 0.34312 0.34334 0.41465 0.50970 0.85861 RFO step: Lambda=-6.33396011D-06 EMin= 4.49149489D-03 1 2 3 0.00121376 0.00000101 0.00000000 0.00000192 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.65565 1.88253 2.36517 2.91249 2.91509 2.09035 2.08979 2.86584 2.09528 2.09316 2.09137 2.09123 2.08824 1.90409 1.95062 1.90708 1.90658 1.92262 1.92432 1.84980 1.97652 1.93578 1.94242 1.87820 1.88453 1.83992 1.94197 1.94278 1.93722 1.87957 1.87971 1.87976 2.12348 1.93687 2.22283 0.00515 -3.13292 -3.12562 -1.01186 1.03064 1.02507 3.13883 -1.10185 -0.99132 1.12244 -3.11824 1.04783 -1.04874 3.14084 -3.11180 1.07482 -1.01879 -1.07627 3.11034 1.01673 -3.07912 0.06625 1.05814 -2.07968 -0.92012 2.22524 0.00071 -0.00024 -0.00169 -0.00002 0.00013 -0.00009 -0.00008 -0.00023 -0.00014 -0.00009 -0.00012 -0.00011 -0.00016 -0.00010 0.00018 -0.00004 -0.00003 -0.00006 -0.00006 0.00001 0.00014 -0.00009 -0.00013 0.00000 0.00000 0.00008 0.00006 0.00007 0.00001 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 0.00007 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00004 0.00002 0.00003 -0.00002 -0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00004 -0.00008 -0.00006 -0.00055 -0.00019 -0.00037 -0.00013 -0.00003 -0.00013 -0.00012 0.00010 -0.00018 -0.00015 -0.00015 -0.00015 -0.00015 0.00059 0.00027 0.00000 0.00003 -0.00013 -0.00015 -0.00002 0.00004 -0.00024 -0.00034 0.00011 0.00003 0.00045 0.00002 0.00004 -0.00001 0.00001 -0.00003 -0.00003 0.00007 0.00032 -0.00038 -0.00068 0.00061 -0.00009 -0.00010 0.00010 -0.00010 -0.00011 0.00009 -0.00009 -0.00009 0.00010 0.00006 0.00001 0.00003 0.00015 0.00010 0.00012 -0.00005 -0.00010 -0.00008 -0.00067 0.00071 -0.00048 0.00091 -0.00106 0.00032 0.00264 -0.00026 -0.00166 -0.00007 0.00026 -0.00019 -0.00015 -0.00136 -0.00026 -0.00012 -0.00025 -0.00022 -0.00038 -0.00193 0.00066 -0.00009 0.00000 -0.00017 -0.00013 -0.00033 0.00065 -0.00031 -0.00075 0.00030 0.00011 0.00000 0.00032 0.00033 0.00007 -0.00015 -0.00031 -0.00031 -0.00050 -0.00052 0.00102 0.00013 -0.00074 0.00074 0.00136 0.00069 0.00058 0.00120 0.00053 0.00102 0.00164 0.00097 0.00045 0.00019 0.00032 0.00067 0.00041 0.00054 0.00009 -0.00017 -0.00004 -0.00160 -0.00252 -0.00185 -0.00277 -0.00205 -0.00297 0.00209 -0.00044 -0.00203 -0.00021 0.00023 -0.00032 -0.00027 -0.00126 -0.00044 -0.00027 -0.00040 -0.00037 -0.00052 -0.00133 0.00094 -0.00009 0.00003 -0.00031 -0.00028 -0.00035 0.00069 -0.00054 -0.00109 0.00041 0.00013 0.00044 0.00034 0.00037 0.00006 -0.00014 -0.00033 -0.00034 -0.00044 -0.00021 0.00064 -0.00055 -0.00012 0.00065 0.00126 0.00079 0.00047 0.00109 0.00062 0.00093 0.00155 0.00107 0.00051 0.00020 0.00035 0.00081 0.00051 0.00066 0.00003 -0.00027 -0.00012 -0.00227 -0.00181 -0.00233 -0.00187 -0.00311 -0.00265 2.65774 1.88208 2.36314 2.91229 2.91532 2.09003 2.08953 2.86458 2.09485 2.09289 2.09096 2.09086 2.08772 1.90276 1.95156 1.90699 1.90661 1.92232 1.92404 1.84945 1.97721 1.93523 1.94133 1.87861 1.88466 1.84037 1.94231 1.94315 1.93727 1.87943 1.87938 1.87941 2.12304 1.93667 2.22347 0.00460 -3.13304 -3.12497 -1.01059 1.03143 1.02554 3.13992 -1.10124 -0.99039 1.12399 -3.11717 1.04834 -1.04854 3.14119 -3.11098 1.07533 -1.01813 -1.07624 3.11007 1.01661 -3.08139 0.06444 1.05581 -2.08155 -0.92323 2.22260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001685 0.000247 0.003611 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.458604e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 3 4 4 4 5 5 5 6 14 6 4 5 7 8 6 9 10 11 12 13 1.4053 0.9962 1.2516 1.5412 1.5426 1.1062 1.1059 1.5165 1.1088 1.1077 1.1067 1.1066 1.1051 -DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0017|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 11 11 12 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 14 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 2 4 4 109.0965 111.7625 109.2678 109.239 110.1581 110.2556 105.9857 113.2465 110.9118 111.2923 107.613 107.9756 105.4197 111.2665 111.313 110.9944 107.6915 107.6994 107.7021 121.6663 110.9747 127.3587 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 14 14 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 3 3 9 9 10 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 2 4 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 1 2 1 2 1 0.2952 -179.5029 -179.0848 -57.9751 59.0515 58.7322 179.8419 -63.1315 -56.7984 64.3113 -178.662 60.0362 -60.0886 179.9566 -178.2927 61.5824 -58.3724 -61.666 178.2092 58.2544 -176.4203 3.7958 60.627 -119.1569 -52.7191 -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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:14OO1CCCC3HHHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.271397 0.000000 3.723217 2.786988 0.000000 2.388647 2.414522 1.523920 0.000000 4.922893 4.299949 1.521766 2.536591 0.000000 1.355743 1.224537 2.511591 1.508411 3.874300 0.000000 3.993279 2.753878 1.096971 2.157822 2.145714 2.749442 0.000000 4.025699 2.687452 1.096976 2.158534 2.143331 2.744517 1.758266 0.000000 2.662504 3.074941 2.159515 1.095353 2.783466 2.121456 3.065955 2.506799 0.000000 2.611479 3.125571 2.156001 1.095525 2.787022 2.122884 2.496520 3.063918 1.783345 0.000000 5.113892 4.741345 2.168537 2.802477 1.094646 4.196733 3.064197 2.501124 2.602613 3.158767 0.000000 5.089737 4.781571 2.168500 2.802437 1.094600 4.201540 2.504298 3.062459 3.149448 2.606457 1.774714 0.000000 5.828670 4.865516 2.161039 3.481542 1.094418 4.668229 2.469045 2.466579 3.781898 3.782868 1.772681 1.772682 0.000000 0.980958 2.396642 4.454610 3.258823 5.761891 1.947722 4.607585 4.628515 3.558573 3.527813 5.989789 5.975368 6.604325 0.000000 9.0045755 1.8412444 1.5743586 -9.88004 -1.03637 -0.94869 -0.73229 -0.65848 -0.58044 -0.52195 -0.44766 -0.44309 -0.41325 -0.39211 -0.37170 -0.34154 -0.33995 -0.30995 -0.29954 -0.28966 -0.27915 -0.23018 -0.03823 0.03999 0.08769 0.10569 0.12853 0.14896 0.16419 0.17141 0.18112 0.19317 0.21323 0.23003 0.23400 0.24319 0.26467 0.28154 0.28472 0.31181 0.33628 0.33759 0.37965 0.40652 0.43668 0.46963 0.48956 0.52714 0.60873 0.64213 0.65485 0.70510 0.79941 0.80063 0.86149 0.88528 0.92716 0.95446 1.02273 1.05481 1.07233 1.10451 1.10794 1.13767 1.24150 1.38558 1.57053 1.67620 22.38273 22.53724 22.63356 22.67001 41.45515 41.52843 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 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 -18.81252 -18.76048 -10.03345 -9.90901 -9.89035 -9.88004 -1.03637 -0.94869 -0.73229 -0.65848 -0.58044 -0.52195 -0.44766 -0.44309 -0.41325 -0.39211 -0.37170 -0.34154 -0.33995 -0.30995 -0.29954 -0.28966 -0.27915 -0.23018 -0.03823 0.03999 0.08769 0.10569 0.12853 0.14896 0.16419 0.17141 0.18112 0.19317 0.21323 0.23003 0.23400 0.24319 0.26467 0.28154 0.28472 0.31181 0.33628 0.33759 0.37965 0.40652 0.43668 0.46963 0.48956 0.52714 0.60873 0.64213 0.65485 0.70510 0.79941 0.80063 0.86149 0.88528 0.92716 0.95446 1.02273 1.05481 1.07233 1.10451 1.10794 1.13767 1.24150 1.38558 1.57053 1.67620 22.38273 22.53724 22.63356 22.67001 41.45515 41.52843 0.58053 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.09923 0.08362 0.00941 -0.01437 -0.01325 0.00161 0.00295 0.00032 -0.03709 0.00128 0.02195 -0.00139 0.03075 0.02471 0.00374 0.00032 0.00038 0.00789 -0.00043 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0.03670 -0.00422 0.00149 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13229 0.85944 0.95189 0.86554 1.00434 1.20736 1.26783 0.18537 0.41233 0.50826 1.13248 0.85921 0.97494 0.83892 1.31280 1.07359 1.01273 0.43839 0.20894 0.37083 1.17424 0.81432 0.72606 0.58517 0.85276 0.88877 0.93910 0.03342 0.11465 0.21977 1.17421 0.81420 0.73110 0.60676 0.85471 0.91312 0.93962 0.07029 0.14592 0.21580 1.17421 0.81435 0.72580 0.67463 0.88552 0.91617 0.92328 0.14454 0.20826 0.21777 1.17461 0.81398 0.81209 0.19802 0.88734 0.85397 0.71637 0.10977 0.08559 0.17933 0.51657 0.26424 0.51609 0.26078 0.51113 0.24487 0.51131 0.24769 0.51539 0.27623 0.51547 0.27620 0.51493 0.25993 0.47810 0.14396 -0.0948 -1.4647 -0.0076 1.4678 -30.8190 -42.4077 -35.5982 -1.4480 -0.0916 -0.0719 5.4559 -6.1327 0.6768 -1.4480 -0.0916 -0.0719 49.3185 0.8851 0.2044 -4.1045 1.1547 -0.4308 5.5989 0.3884 -0.1236 -0.0848 -638.1456 -172.7625 -52.3832 -18.8747 -0.6243 -2.3282 0.7833 -0.1620 -0.2440 -165.0362 -132.8162 -33.0521 -0.0383 0.3077 1.9615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:14OO1CCCC3HHHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.321228 0.000000 3.787092 2.915974 0.000000 2.408427 2.483930 1.541225 0.000000 4.961044 4.443024 1.542601 2.553028 0.000000 1.405308 1.251596 2.553485 1.516536 3.916581 0.000000 4.068635 2.875355 1.106164 2.173504 2.186158 2.792057 0.000000 4.093711 2.807970 1.105871 2.172914 2.187184 2.776570 1.766444 0.000000 2.650412 3.154508 2.196509 1.108775 2.801102 2.132337 3.102475 2.553761 0.000000 2.594862 3.198265 2.200475 1.107654 2.814959 2.136256 2.551543 3.104183 1.763342 0.000000 5.134171 4.879195 2.200646 2.822287 1.106705 4.233629 3.112796 2.557089 2.616137 3.176392 0.000000 5.114244 4.918502 2.201177 2.823379 1.106632 4.244039 2.555889 3.113753 3.160619 2.632988 1.787118 0.000000 5.902680 5.048262 2.195957 3.516606 1.105050 4.740212 2.529852 2.530455 3.818929 3.831257 1.785932 1.785903 0.000000 0.996190 2.391489 4.515610 3.275473 5.808017 1.970610 4.677681 4.689748 3.555242 3.521014 6.020131 6.010716 6.688686 0.000000 8.5164380 1.7842642 1.5176446 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1348 LenP2D= 5118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 4.81D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -307.084056740219 -307.154375275813 -0.070318535594 -307.207531102328 -0.053155826515 -306.823686411744 0.383844690584 -307.264626492142 -0.440940080398 -307.294353288651 -0.029726796510 -307.299173755865 -0.004820467214 -307.299296720003 -0.000122964137 -307.299301645176 -0.000004925173 -307.299371122399 -0.000069477223 -307.299371136900 -0.000000014501 -307.299371144876 -0.000000007976 -307.299371147498 -0.000000002622 -307.299371148252 -0.000000000754 -307.299371148345 -0.000000000093 -307.299371148349 -0.000000000004 -307.299371148 16 3.062295954478e+02 -1.195552922061e+03 3.439149563417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217873. IVT= 36970 IEndB= 36970 NGot= 2818572288 MDV= 2814253118 LenX= 2814253118 LenY= 2814246901 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.72840364e-02 -5.76276673e-01 -2.98425386e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 1 1 1 1 1 1 1 1 0.013029713 -0.030061031 -0.001143672 0.012921617 0.043199463 -0.000545489 -0.002064620 0.005983435 0.000664505 0.000919400 0.001849832 -0.002795111 -0.001322459 -0.001926083 -0.000217707 -0.027859566 -0.011458495 0.002836563 0.002642870 0.004113580 -0.003895668 0.002954979 0.004620472 0.003058835 -0.000049013 -0.007853536 0.003961814 0.000011199 -0.008688156 -0.002335796 -0.002601609 -0.004576522 0.005838024 -0.002772883 -0.005374825 -0.005160779 -0.005754457 0.003557660 -0.000230526 0.009944828 0.006614207 -0.000034991 0.043199463 0.010501827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -307.303989679362 -307.304210444156 -0.000220764794 -307.304153959984 0.000056484172 -307.304226150250 -0.000072190266 -307.304229337314 -0.000003187064 -307.304303038303 -0.000073700989 -307.304302986995 0.000000051309 -307.304303090396 -0.000000103401 -307.304303093261 -0.000000002866 -307.304303096599 -0.000000003338 -307.304303097399 -0.000000000800 -307.304303097400 -0.000000000002 -307.304303097402 -0.000000000002 -307.304303097 13 3.058381534978e+02 -1.186982535193e+03 3.398829507707e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217873. IVT= 36970 IEndB= 36970 NGot= 2818572288 MDV= 2814253118 LenX= 2814253118 LenY= 2814246901 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= 2926 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 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 -18.810248 -18.768034 -10.038571 -9.917880 -9.899738 -9.888019 -1.015993 -0.935776 -0.729523 -0.655318 -0.570000 -0.519875 -0.445866 -0.435377 -0.412286 -0.385293 -0.371511 -0.342003 -0.336574 -0.314361 -0.304374 -0.292039 -0.276123 -0.233679 -0.051452 0.038057 0.083891 0.101185 0.121168 0.139077 0.153333 0.155266 0.173304 0.183860 0.199828 0.223144 0.227118 0.233642 0.265886 0.278310 0.279912 0.304605 0.331297 0.337960 0.387637 0.389193 0.428495 0.459709 0.481759 0.493679 0.601131 0.639241 0.653250 0.708493 0.794518 0.796375 0.849067 0.873483 0.924040 0.951633 1.009917 1.038463 1.065942 1.091350 1.101113 1.112847 1.228544 1.379808 1.557861 1.668873 22.370716 22.532849 22.622139 22.652835 41.449950 41.520326 29.116231 29.117310 15.958186 15.956226 15.958935 15.957763 2.510400 2.858120 1.415879 1.494441 1.661724 1.534311 1.604921 1.013806 2.223703 1.291646 1.199033 2.047625 1.322369 1.572745 1.197165 1.100901 2.372790 2.432846 2.266203 1.557194 1.133595 1.037492 1.139035 1.693568 1.491567 1.408625 0.873673 1.549370 1.455331 1.495234 1.469129 1.226003 1.303224 1.128318 1.381707 1.541797 1.660209 1.364351 1.476012 2.000736 2.518679 2.271847 1.766585 3.472420 2.761571 2.708093 2.222141 2.380839 2.939887 2.608640 2.811876 3.029599 2.961414 3.075915 2.928756 2.482645 2.572920 2.575644 2.599508 2.640148 2.576096 2.758256 4.827448 5.183282 57.405763 57.409249 57.394718 57.372517 105.854933 105.843339 3.058381534978D+02 PT173.900S 2017-04-15T01:33:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C H H H H H H H H -0.394654 -0.222831 -0.348263 -0.465740 -0.684532 0.168918 0.219184 0.223129 0.243998 0.241002 0.208389 0.208326 0.225136 0.377938 0.00000 -9.88802 -1.01599 -0.93578 -0.72952 -0.65532 -0.57000 -0.51988 -0.44587 -0.43538 -0.41229 -0.38529 -0.37151 -0.34200 -0.33657 -0.31436 -0.30437 -0.29204 -0.27612 -0.23368 -0.05145 0.03806 0.08389 0.10118 0.12117 0.13908 0.15333 0.15527 0.17330 0.18386 0.19983 0.22314 0.22712 0.23364 0.26589 0.27831 0.27991 0.30460 0.33130 0.33796 0.38764 0.38919 0.42850 0.45971 0.48176 0.49368 0.60113 0.63924 0.65325 0.70849 0.79452 0.79637 0.84907 0.87348 0.92404 0.95163 1.00992 1.03846 1.06594 1.09135 1.10111 1.11285 1.22854 1.37981 1.55786 1.66887 22.37072 22.53285 22.62214 22.65283 41.44995 41.52033 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 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-0.00025 0.00000 0.00179 0.00057 -0.00020 0.00332 0.00191 -0.00424 -0.00581 0.01511 -0.01948 0.02063 -0.00903 -0.00136 0.03877 0.00626 0.11647 0.02772 0.00351 -0.10246 -0.14111 -0.00192 -0.00124 -0.02435 -0.00062 0.10636 -0.60264 -0.32131 0.03238 0.88769 -0.83216 -0.44367 -0.00178 -0.70810 0.00988 0.21139 1.57423 0.60791 -0.00841 0.16903 -0.43318 -0.89074 0.90101 0.07706 -0.04699 0.14402 -0.08904 1.06912 0.75650 -0.21709 -0.19615 0.01420 -0.39253 -0.58426 0.43547 0.02887 -0.33664 -0.95234 0.51945 -0.71219 -0.09997 -0.04870 0.69312 -0.65353 -2.53276 0.18365 0.48605 -0.21286 0.03005 0.05344 -0.09974 -0.05745 -0.10173 0.06932 0.01130 -0.01058 0.00031 -0.00001 0.00032 0.00009 0.00004 0.00001 0.09139 -0.09260 -0.04076 0.08199 0.15562 0.12361 -0.08432 -0.00609 -0.07284 0.00555 0.07306 0.09860 -0.00423 0.08960 0.03184 0.00208 0.00064 0.00125 0.00006 0.19580 0.02059 -0.04172 -0.01210 -0.05060 -0.04941 -0.03098 0.00358 -0.06202 -0.01420 0.00291 -0.07616 0.01709 0.00068 -0.00173 0.00443 0.00952 -0.01540 -0.00278 -0.03274 0.04919 -0.06493 0.08825 0.18650 -0.06687 -0.16076 -0.00608 0.02680 0.44784 0.37327 0.04362 0.20286 0.32809 0.78449 -0.06487 -0.67394 -0.01094 0.44731 -0.02103 0.29624 -0.08374 0.01719 0.12790 -0.46109 -0.41749 -0.01378 0.00218 -0.00009 -0.00116 -0.02568 0.01124 0.00047 -0.00005 -0.00058 0.00157 0.00040 0.00030 0.00934 0.00313 -0.02064 0.03594 0.07294 0.06934 -0.05752 -0.00521 -0.03523 0.00409 0.05174 0.06533 -0.00487 0.07135 0.03947 0.00387 0.00013 0.02877 -0.00167 1.32487 -0.03897 -0.36392 -0.23696 -0.46687 -0.49454 -0.32690 0.02510 -0.16649 -0.33009 0.01335 -0.50704 0.02710 -0.00766 0.05091 -0.10291 -0.06669 -0.71192 -0.09971 0.14750 -0.19492 -0.42803 0.39554 0.43955 0.19657 0.27757 0.03089 0.07690 -0.36541 -1.38370 -0.17740 -0.80223 -0.71115 -1.11640 -0.18392 0.35408 0.09180 0.45104 0.09266 0.57390 -0.11626 0.38319 -0.50026 0.15783 0.29775 0.00430 -0.05553 0.04970 0.03684 -0.00886 0.00482 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13238 0.85936 0.95495 0.89001 0.99449 1.18019 1.26698 0.20736 0.41361 0.51867 1.13255 0.85916 0.97828 0.85260 1.29812 1.06243 1.01210 0.43731 0.22591 0.37707 1.17428 0.81434 0.72492 0.60363 0.84256 0.88171 0.93466 0.04152 0.11628 0.21112 1.17425 0.81422 0.72891 0.62590 0.84629 0.90597 0.93396 0.06128 0.14652 0.21444 1.17425 0.81438 0.72442 0.68746 0.87771 0.90756 0.91687 0.14937 0.20810 0.21910 1.17473 0.81396 0.81361 0.23956 0.87696 0.83180 0.69815 0.10885 0.07069 0.18701 0.51244 0.27024 0.51214 0.26731 0.50512 0.24990 0.50567 0.24880 0.51049 0.28118 0.51055 0.28084 0.51061 0.26543 0.47330 0.15111 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C H H H H H H H H -0.418009 -0.235528 -0.345022 -0.451733 -0.679248 0.184675 0.217314 0.220548 0.244978 0.245532 0.208322 0.208609 0.223967 0.375595 0.00000 -1.98220936e-01 -5.71652330e-01 5.69586701e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5038 -1.4530 0.0145 1.5379 -31.4022 -42.4725 -35.9025 -1.5275 -0.0458 -0.0492 5.1902 -5.8801 0.6899 -1.5275 -0.0458 -0.0492 44.8828 0.0250 0.2292 -5.3531 -0.3307 -0.3010 5.0678 0.2337 -0.0966 -0.0437 -658.5948 -180.4502 -53.0526 -21.7306 -0.4077 -3.1268 1.0215 -0.2909 -0.0989 -171.6074 -137.4004 -34.2364 0.0713 0.2387 1.7374 0 -307.3043031 2.443E-9 4.499E-4 3.8587597,-4.3716787,0.512919,-1.1356784,-0.0340638,-0.0365757 C01 [X(C4H8O2)] -0.1982209 -0.5716523 0.0056959 @ 0.000725994 -0.000450011 0.000031600 -0.000321845 -0.001652858 -0.000003252 0.000095610 -0.000109744 -0.000011901 0.000456099 -0.000028061 0.000123662 -0.000165634 0.000015670 0.000011290 -0.000377028 0.002079543 -0.000044858 -0.000028238 -0.000034736 0.000086850 -0.000027366 -0.000023877 -0.000078939 -0.000057331 0.000127913 -0.000093423 -0.000076927 0.000151869 -0.000009349 -0.000037645 0.000057904 -0.000106032 -0.000042261 0.000057813 0.000096495 0.000097030 -0.000130908 0.000005816 -0.000240458 -0.000060518 -0.000007959 80.0416 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:14OO1CCCC3HHHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000000264 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 80.0416 0 1 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:14OO1CCCC3HHHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30130.inp" -scrdir="/scratch/" chk=000000264-Freq.chk nprocshared=12 mem=21GB #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 000000264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.002080 0.000450 0.069585 0.015857 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.893037e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 233.9571028089 76 176 76 24 24 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:14OO1CCCC3HHHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.321228 0.000000 3.787091 2.915974 0.000000 2.408427 2.483931 1.541226 0.000000 4.961044 4.443025 1.542601 2.553028 0.000000 1.405308 1.251596 2.553485 1.516537 3.916582 0.000000 4.068636 2.875355 1.106164 2.173504 2.186158 2.792057 0.000000 4.093711 2.807971 1.105871 2.172914 2.187184 2.776570 1.766444 0.000000 2.650411 3.154509 2.196510 1.108775 2.801103 2.132337 3.102476 2.553761 0.000000 2.594862 3.198266 2.200475 1.107654 2.814959 2.136256 2.551544 3.104183 1.763342 0.000000 5.134171 4.879195 2.200646 2.822286 1.106705 4.233629 3.112796 2.557088 2.616137 3.176392 0.000000 5.114244 4.918503 2.201177 2.823378 1.106632 4.244039 2.555890 3.113753 3.160619 2.632988 1.787118 0.000000 5.902680 5.048263 2.195957 3.516606 1.105051 4.740213 2.529852 2.530455 3.818930 3.831257 1.785932 1.785904 0.000000 0.996190 2.391489 4.515610 3.275473 5.808017 1.970609 4.677681 4.689748 3.555241 3.521014 6.020131 6.010716 6.688686 0.000000 C4H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:14OO1CCCC3HHHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;; 8.5164333 1.7842640 1.5176443 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= 1378 NPrTT= 6936 LenC2= 1348 LenP2D= 5118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 4.81D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -307.095633566654 -307.161417457922 -0.065783891268 -307.200436362037 -0.039018904115 -306.840186739063 0.360249622974 -307.275849632077 -0.435662893014 -307.296338159767 -0.020488527690 -307.304020002778 -0.007681843012 -307.304221530984 -0.000201528205 -307.304227744334 -0.000006213351 -307.304303051564 -0.000075307230 -307.304303055124 -0.000000003561 -307.304303072654 -0.000000017530 -307.304303085069 -0.000000012414 -307.304303088381 -0.000000003313 -307.304303088506 -0.000000000124 -307.304303088514 -0.000000000008 -307.304303089 16 3.058381510648e+02 -1.186982480593e+03 3.398829236305e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5218305. IVT= 37402 IEndB= 37402 NGot= 2818572288 MDV= 2814252686 LenX= 2814252686 LenY= 2814246469 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= 2926 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5197601. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.77D-15 2.22D-09 XBig12= 7.03D+01 5.27D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.77D-15 2.22D-09 XBig12= 5.64D+01 2.17D+00. 42 vectors produced by pass 2 Test12= 2.77D-15 2.22D-09 XBig12= 1.65D-01 7.44D-02. 41 vectors produced by pass 3 Test12= 2.77D-15 2.22D-09 XBig12= 7.27D-05 1.32D-03. 18 vectors produced by pass 4 Test12= 2.77D-15 2.22D-09 XBig12= 6.24D-09 1.38D-05. 2 vectors produced by pass 5 Test12= 2.77D-15 2.22D-09 XBig12= 5.37D-13 1.49D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 187 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 59.958 -0.193 50.608 -0.180 0.031 37.029 77.955 -1.148 101.167 -0.395 0.411 58.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT133.400S 2017-04-15T01:33:32.000+02:00 -18.81025 -18.76803 -10.03857 -9.91788 -9.89974 -9.88802 -1.01599 -0.93578 -0.72952 -0.65532 -0.57000 -0.51988 -0.44587 -0.43538 -0.41229 -0.38529 -0.37151 -0.34200 -0.33657 -0.31436 -0.30437 -0.29204 -0.27612 -0.23368 -0.05145 0.03806 0.08389 0.10118 0.12117 0.13908 0.15333 0.15527 0.17330 0.18386 0.19983 0.22314 0.22712 0.23364 0.26589 0.27831 0.27991 0.30460 0.33130 0.33796 0.38764 0.38919 0.42850 0.45971 0.48176 0.49368 0.60113 0.63924 0.65325 0.70849 0.79452 0.79637 0.84907 0.87348 0.92404 0.95163 1.00992 1.03846 1.06594 1.09135 1.10111 1.11285 1.22854 1.37981 1.55786 1.66887 22.37072 22.53285 22.62214 22.65283 41.44995 41.52033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C H H H H H H H H -0.418009 -0.235528 -0.345021 -0.451733 -0.679250 0.184674 0.217315 0.220548 0.244978 0.245532 0.208322 0.208610 0.223967 0.375596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O C C C C -0.042413 -0.235528 0.092841 0.038777 -0.038351 0.184674 0.00000 -1.97400285e-01 -5.71959856e-01 2.45286717e-03 5.99579802e+01 -1.92775869e-01 5.06077434e+01 -1.79534988e-01 3.07028717e-02 3.70288182e+01 -2.4784 0.0013 0.0014 0.0016 6.0305 23.0730 38.6953 89.8423 170.3770 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 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 35.2361 89.6699 170.3738 233.7346 334.1557 428.4620 505.5040 585.8764 641.4257 738.1532 844.7993 869.8101 919.3135 1037.4791 1064.5161 1105.3254 1128.4427 1220.9891 1243.0114 1286.3292 1312.6213 1371.8001 1394.4159 1438.7660 1473.0769 1479.7006 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