Gaussian 09 GINC-KIMIK2033 CBGUSER 000143595 EM64L-G09RevD.01 19-Jul-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 64.04220000000001 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10449.inp" -scrdir="/scratch/" chk=000143595.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 000143595 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 3 4 4 5 5 2 11 3 4 5 6 7 8 9 10 1.3813 0.9727 1.4487 1.3403 1.3389 1.0876 1.0855 1.085 1.085 1.0845 estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 5 2 2 7 3 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 11 3 4 4 5 6 6 7 8 8 9 10 10 108.6843 115.7599 121.8248 122.4153 125.7508 116.0177 118.2103 120.3284 122.6077 117.0617 120.096 122.3986 117.5036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 1 1 4 4 1 1 3 3 2 2 6 6 1 1 2 2 2 2 2 2 2 2 3 3 3 3 2 2 3 3 3 3 4 4 4 4 5 5 5 5 3 4 5 6 5 6 7 8 7 8 9 10 9 10 1.7175 -178.2716 -139.9884 38.2977 40.0006 -141.7132 0.0373 -179.4126 -179.9511 0.599 179.1697 -0.3267 0.9175 -178.5788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 100 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 897 LenP2D= 3612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.15D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00446 0.01451 0.02204 0.02321 0.02876 0.02896 0.02909 0.03020 0.14276 0.15988 0.16005 0.16028 0.16230 0.17503 0.21033 0.24248 0.25165 0.35198 0.35313 0.35421 0.35437 0.36028 0.40464 0.46191 0.53199 0.57393 0.60299 RFO step: Lambda=-2.93818342D-06. 1 2 3 0.00298626 0.00000616 0.00000000 0.00000746 0.00000545 0.00000545 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.68677 1.86997 2.80022 2.57194 2.57104 2.08273 2.06545 2.06312 2.06948 2.07079 1.92681 2.01698 2.06158 2.20340 2.18375 2.02110 2.07833 2.10411 2.10162 2.07664 2.11691 2.11915 2.04713 0.33035 -2.86111 -2.57412 0.57109 0.62201 -2.51596 0.07005 -3.02787 -3.12733 0.05794 -3.10504 0.03596 0.03282 -3.10935 -0.00078 0.00001 0.00029 0.00016 0.00011 0.00006 0.00009 -0.00003 0.00005 -0.00003 0.00032 0.00009 0.00035 -0.00044 0.00021 -0.00007 -0.00015 0.00014 0.00013 -0.00026 -0.00005 0.00009 -0.00004 0.00004 0.00007 0.00007 0.00007 0.00001 0.00001 -0.00003 -0.00009 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00240 -0.00051 0.00109 0.00020 0.00051 0.00034 0.00071 -0.00033 0.00012 -0.00002 0.00166 0.00047 0.00123 -0.00169 0.00230 0.00012 -0.00242 0.00070 0.00201 -0.00270 -0.00052 0.00099 -0.00047 0.00061 0.00129 0.00403 0.00339 0.00324 0.00260 -0.00074 -0.00135 0.00005 -0.00056 -0.00040 -0.00139 0.00026 -0.00073 -0.00047 0.00035 -0.00018 -0.00003 -0.00039 -0.00004 -0.00030 0.00021 0.00004 -0.00005 0.00088 0.00008 0.00103 -0.00108 -0.00068 -0.00037 0.00105 0.00053 -0.00045 -0.00004 -0.00015 0.00004 0.00010 0.00276 0.00333 0.00101 0.00138 0.00031 0.00068 -0.00052 -0.00144 0.00016 -0.00076 0.00065 0.00039 0.00026 0.00001 -0.00287 -0.00016 0.00091 0.00017 0.00013 0.00030 0.00041 -0.00012 0.00016 -0.00007 0.00254 0.00055 0.00227 -0.00276 0.00162 -0.00024 -0.00138 0.00124 0.00156 -0.00274 -0.00067 0.00103 -0.00036 0.00339 0.00460 0.00505 0.00478 0.00355 0.00328 -0.00127 -0.00280 0.00021 -0.00132 0.00024 -0.00100 0.00052 -0.00072 2.68390 1.86981 2.80113 2.57211 2.57117 2.08303 2.06586 2.06300 2.06964 2.07072 1.92935 2.01754 2.06385 2.20064 2.18537 2.02085 2.07696 2.10535 2.10319 2.07390 2.11624 2.12018 2.04677 0.33375 -2.85651 -2.56907 0.57586 0.62557 -2.51268 0.06879 -3.03066 -3.12712 0.05662 -3.10480 0.03496 0.03335 -3.11008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000778 0.000193 0.009220 0.002986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.491275e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 3 4 4 5 5 2 11 3 4 5 6 7 8 9 10 1.4218 0.9895 1.4818 1.361 1.3605 1.1021 1.093 1.0918 1.0951 1.0958 -DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 1 1 3 2 2 5 2 2 7 3 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 11 3 4 4 5 6 6 7 8 8 9 10 10 110.3981 115.5645 118.1197 126.2455 125.1197 115.8002 119.0798 120.5567 120.4141 118.9828 121.2899 121.4182 117.2919 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 11 11 1 1 4 4 1 1 3 3 2 2 6 1 1 2 2 2 2 2 2 2 2 3 3 3 2 2 3 3 3 3 4 4 4 4 5 5 5 3 4 5 6 5 6 7 8 7 8 9 10 9 18.9278 -163.9296 -147.4862 32.721 35.6388 -144.1539 4.0138 -173.4841 -179.1827 3.3195 -177.9058 2.0606 1.8807 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;; 0.000000 1.381255 0.000000 2.397034 1.448670 0.000000 2.378411 1.340325 2.444752 0.000000 3.579783 2.481507 1.338919 3.045731 0.000000 2.641070 2.159573 1.087597 3.311121 2.086215 0.000000 2.627513 2.108129 3.430392 1.085523 4.102338 4.210663 0.000000 3.376128 2.130959 2.719203 1.084983 2.890167 3.666211 1.851271 0.000000 4.432623 3.452581 2.104038 4.098218 1.085030 2.397253 5.165606 3.880708 0.000000 3.977384 2.778614 2.127204 2.916629 1.084530 3.071939 3.904343 2.538125 1.854817 0.000000 0.972656 1.927357 2.354091 3.162563 3.552425 2.257858 3.563804 4.055507 4.223057 4.147732 0.000000 9.2278812 4.1636769 2.9864058 -0.98337 -0.73861 -0.66779 -0.56844 -0.52697 -0.46757 -0.41250 -0.39733 -0.35660 -0.35188 -0.32759 -0.29833 -0.25659 -0.19128 -0.06090 0.02123 0.05503 0.11462 0.11820 0.13759 0.16558 0.18384 0.19424 0.22144 0.25410 0.25840 0.27835 0.32263 0.33369 0.36357 0.39066 0.39458 0.40321 0.43916 0.47668 0.51227 0.52977 0.55312 0.63713 0.69370 0.72567 0.83028 0.86762 0.90408 0.92524 1.01304 1.07062 1.16900 1.17156 1.22839 1.30691 1.67758 22.29878 22.51921 22.66004 22.70273 41.50539 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 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 -18.78973 -9.96022 -9.91764 -9.90612 -9.87688 -0.98337 -0.73861 -0.66779 -0.56844 -0.52697 -0.46757 -0.41250 -0.39733 -0.35660 -0.35188 -0.32759 -0.29833 -0.25659 -0.19128 -0.06090 0.02123 0.05503 0.11462 0.11820 0.13759 0.16558 0.18384 0.19424 0.22144 0.25410 0.25840 0.27835 0.32263 0.33369 0.36357 0.39066 0.39458 0.40321 0.43916 0.47668 0.51227 0.52977 0.55312 0.63713 0.69370 0.72567 0.83028 0.86762 0.90408 0.92524 1.01304 1.07062 1.16900 1.17156 1.22839 1.30691 1.67758 22.29878 22.51921 22.66004 22.70273 41.50539 0.58055 -0.00001 0.00000 0.00000 0.00000 -0.12563 0.03177 0.01653 -0.02313 -0.00138 0.00887 -0.02442 -0.00150 0.03107 -0.00181 0.01786 -0.03335 0.00343 0.00060 0.00998 0.02707 0.03878 0.00147 0.03135 -0.00175 -0.02698 -0.00618 0.00362 -0.00943 0.03029 0.00228 0.00668 -0.00114 0.00988 0.01366 0.00335 0.00105 0.00324 -0.00659 0.01201 -0.01367 -0.00093 -0.00625 -0.00101 -0.01201 -0.01323 0.00368 -0.00564 -0.03324 0.01424 -0.03981 0.00305 -0.00301 0.01539 -0.00706 0.00549 0.14431 -0.00133 0.00040 0.00091 0.00188 -1.73069 0.45926 -0.00002 0.00002 -0.00001 0.00002 -0.16694 0.04258 0.02221 -0.03108 -0.00193 0.01198 -0.03287 -0.00216 0.04193 -0.00239 0.02407 -0.04492 0.00458 0.00082 0.01356 0.03642 0.05185 0.00220 0.04161 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0.00235 -0.00289 -0.12880 -0.39529 -0.66011 0.05664 -0.56287 -0.02115 0.55111 0.05617 -0.07895 0.18687 -0.44706 -0.15728 -0.03439 0.31395 -0.32079 -0.40200 -0.38663 -0.82754 0.42739 0.34816 -0.42745 0.24847 0.08726 0.51451 0.17392 0.25310 0.20525 -0.03527 -0.24879 -0.56153 0.53984 -0.17717 -0.44276 -0.08914 0.31225 0.02880 0.34007 4.12563 0.01656 0.00657 0.01363 0.02371 0.55665 -0.00159 0.00031 -0.00007 -0.00005 0.00010 -0.16717 0.00058 0.00103 0.08001 -0.06590 -0.04170 0.17504 -0.12749 -0.22844 0.16087 -0.16194 0.45072 -0.19312 -0.05412 0.13070 0.12872 0.14641 0.04349 0.12525 -0.00336 -0.18945 0.05864 0.07760 -0.05612 0.03028 -0.01870 0.02518 -0.14659 0.06736 -0.08184 -0.21309 -0.21497 0.10757 0.15507 -0.12430 0.00902 -0.01447 0.34198 0.14341 -0.44384 -0.51689 0.14534 0.07791 -0.01960 0.00347 0.26246 -0.05656 0.04259 -0.03439 -0.03691 0.00938 -0.01415 -0.00793 0.01179 0.00086 -0.00556 0.00381 -0.00030 -0.00020 -0.00013 -0.00009 -0.00001 -0.01682 0.08150 0.16051 -0.05451 0.47854 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-0.06151 -0.08484 0.03223 -0.21156 0.04793 -0.02833 -0.06555 0.09975 0.01747 0.04976 -0.10917 0.01918 0.00306 0.01356 0.07167 0.15722 -0.03321 0.04580 0.04306 0.05725 0.01841 0.00532 0.02270 -0.01694 -0.05661 0.01440 0.07393 -0.00542 -0.01325 0.08895 -0.04734 0.05975 -0.02937 -0.08434 0.04648 0.12475 0.15791 -0.13608 -0.35504 -0.27053 0.16071 0.01024 -0.69099 0.18122 -1.07363 0.08003 -0.11262 0.12590 0.04690 -0.05357 -0.62513 -0.00505 -0.00088 0.00423 -0.00901 -0.02759 0.00057 -0.00072 0.00032 0.00081 0.00105 0.00770 -0.02073 -0.03578 0.00804 -0.11737 0.01310 -0.02749 -0.05339 0.08274 0.03253 0.01115 -0.08071 -0.00274 0.00415 0.15591 0.51666 1.28685 -0.46224 -0.01027 0.35396 0.59030 0.62635 0.26106 0.08535 -0.16079 -0.44599 0.10210 0.22737 0.13651 0.21657 0.38384 -0.20235 0.64431 0.10593 -0.63064 0.07124 -0.04610 0.27082 0.10780 0.50021 0.33432 -1.22782 0.14933 1.31245 -1.22134 0.35448 0.66801 0.20629 -0.39966 0.13685 0.10749 0.27585 -0.01861 -0.02448 -0.05030 0.03960 -0.01896 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13227 0.85948 0.94912 0.88760 1.16999 0.99387 1.30881 0.39981 0.19160 0.52599 1.17443 0.81413 0.78261 0.23487 0.83464 0.89973 0.81957 -0.01203 -0.05677 0.17247 1.17439 0.81415 0.76269 0.45523 0.92416 0.88170 0.82586 0.00323 0.17841 0.19781 1.17429 0.81434 0.74304 0.57622 0.94143 0.91351 0.80970 0.25213 0.12399 0.31351 1.17444 0.81424 0.75983 0.56789 0.93846 0.87060 0.81111 0.14270 0.22519 0.23780 0.51958 0.26278 0.51173 0.25998 0.51328 0.24608 0.51721 0.26108 0.51543 0.24129 0.49451 0.15279 -1.8844 -1.2721 0.2123 2.2835 -31.9202 -24.8850 -32.8582 0.1779 0.2126 -1.7047 -2.0324 5.0028 -2.9704 0.1779 0.2126 -1.7047 -8.2057 -10.6337 0.1086 4.7952 2.1317 -0.5588 1.0157 -2.7155 0.5839 1.6677 -333.9896 -147.3262 -46.7274 11.5801 -0.1149 -15.2749 2.3420 -0.5697 1.5759 -80.3169 -69.5141 -38.3726 -4.7931 -2.0181 -3.2803 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;; 0.000000 1.421775 0.000000 2.456726 1.481813 0.000000 2.387013 1.361010 2.536321 0.000000 3.684267 2.523182 1.360535 3.142896 0.000000 2.668144 2.198197 1.102131 3.406897 2.126813 0.000000 2.606729 2.135302 3.516123 1.092991 4.205814 4.292074 0.000000 3.388351 2.132774 2.801994 1.091754 2.979953 3.762860 1.882274 0.000000 4.559323 3.514282 2.144299 4.207773 1.095122 2.465322 5.280658 3.979517 0.000000 4.077987 2.798227 2.146209 2.981654 1.095814 3.113038 3.988687 2.595919 1.870989 0.000000 0.989545 1.995339 2.467986 3.199983 3.682109 2.393552 3.546134 4.112134 4.398797 4.239823 0.000000 9.1143357 3.9372902 2.8373867 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 895 LenP2D= 3593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.21D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -230.751972452057 -230.802467697601 -0.050495245543 -230.873956514045 -0.071488816444 -230.882323424559 -0.008366910514 -230.885603490204 -0.003280065645 -230.886186326878 -0.000582836674 -230.886190057246 -0.000003730368 -230.886191671608 -0.000001614362 -230.886199455096 -0.000007783488 -230.886199469842 -0.000000014747 -230.886199481158 -0.000000011316 -230.886199487149 -0.000000005991 -230.886199489145 -0.000000001996 -230.886199489151 -0.000000000006 -230.886199489156 -0.000000000005 -230.886199489155 0.000000000001 -230.886199489 16 2.300719694834e+02 -8.605552464885e+02 2.387385012729e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.41399292e-01 -5.00487006e-01 8.35208418e-02 1 2 3 4 5 6 7 8 9 10 11 8 6 6 6 6 1 1 1 1 1 1 0.021506732 -0.001109290 -0.000281065 -0.009672338 0.009341973 0.000345267 -0.002230500 -0.012573908 0.004729753 0.014725225 0.019283931 -0.003061873 -0.015847989 0.003701604 -0.004163194 -0.001016170 -0.009444041 0.006226177 0.005923666 0.002394443 -0.001732296 -0.004347924 0.000195141 0.002390536 -0.007498400 -0.000901271 0.001564665 0.000371493 0.005329362 -0.004792568 -0.001913794 -0.016217943 -0.001225402 0.021506732 0.008325143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -230.890791268116 -230.891130850221 -0.000339582105 -230.891130940001 -0.000000089780 -230.891132447446 -0.000001507445 -230.891135829860 -0.000003382414 -230.891142300025 -0.000006470165 -230.891142317511 -0.000000017486 -230.891142314444 0.000000003067 -230.891142322368 -0.000000007924 -230.891142322803 -0.000000000435 -230.891142322806 -0.000000000003 -230.891142322808 -0.000000000002 -230.891142322809 -0.000000000001 -230.891142323 13 2.297240826633e+02 -8.540557432248e+02 2.357492475960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 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 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 -18.785641 -9.966185 -9.925043 -9.912061 -9.884525 -0.960681 -0.729554 -0.664144 -0.565356 -0.514890 -0.462459 -0.407319 -0.392056 -0.359935 -0.347317 -0.320738 -0.292291 -0.255498 -0.192616 -0.068378 0.016470 0.053335 0.106373 0.110767 0.131281 0.155229 0.172548 0.186863 0.214902 0.250755 0.257065 0.277986 0.322109 0.328848 0.354397 0.380948 0.392675 0.402179 0.440308 0.479048 0.492199 0.507337 0.544872 0.623387 0.702445 0.710534 0.837725 0.861759 0.903222 0.918537 0.998342 1.055416 1.158180 1.160465 1.219453 1.292012 1.656142 22.294433 22.510043 22.648023 22.677582 41.500359 29.117506 15.959030 15.956320 15.956907 15.955911 2.569840 1.647191 1.651169 1.481493 1.707940 1.158480 1.323845 1.318049 1.336564 1.318526 1.380540 2.091106 1.412452 1.519171 1.331937 1.554653 1.512979 1.390615 1.274070 1.234121 1.673900 1.420903 0.771313 0.996541 1.649740 1.212721 1.277629 1.191446 1.419580 1.370460 1.736737 1.794209 1.478781 1.684118 1.868620 2.453326 2.527816 1.940638 3.108410 2.552048 2.426325 2.917901 3.086801 3.042582 3.114436 2.478346 2.672350 2.555375 2.478505 2.730046 2.770850 5.030024 57.402736 57.388020 57.405723 57.390246 105.847945 2.297240826633D+02 PT151.300S 2017-07-19T09:29:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.418548 0.336339 -0.217636 -0.662176 -0.542248 0.217642 0.228298 0.240639 0.221715 0.243276 0.352698 0.00000 -0.96068 -0.72955 -0.66414 -0.56536 -0.51489 -0.46246 -0.40732 -0.39206 -0.35993 -0.34732 -0.32074 -0.29229 -0.25550 -0.19262 -0.06838 0.01647 0.05333 0.10637 0.11077 0.13128 0.15523 0.17255 0.18686 0.21490 0.25076 0.25707 0.27799 0.32211 0.32885 0.35440 0.38095 0.39267 0.40218 0.44031 0.47905 0.49220 0.50734 0.54487 0.62339 0.70245 0.71053 0.83772 0.86176 0.90322 0.91854 0.99834 1.05542 1.15818 1.16046 1.21945 1.29201 1.65614 22.29443 22.51004 22.64802 22.67758 41.50036 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 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 -18.78564 -9.96619 -9.92504 -9.91206 -9.88453 -0.96068 -0.72955 -0.66414 -0.56536 -0.51489 -0.46246 -0.40732 -0.39206 -0.35993 -0.34732 -0.32074 -0.29229 -0.25550 -0.19262 -0.06838 0.01647 0.05333 0.10637 0.11077 0.13128 0.15523 0.17255 0.18686 0.21490 0.25076 0.25707 0.27799 0.32211 0.32885 0.35440 0.38095 0.39267 0.40218 0.44031 0.47905 0.49220 0.50734 0.54487 0.62339 0.70245 0.71053 0.83772 0.86176 0.90322 0.91854 0.99834 1.05542 1.15818 1.16046 1.21945 1.29201 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0.37004 0.31668 0.60732 -1.24420 0.23659 -0.07532 0.02711 0.00163 -0.00145 0.00790 -0.00406 -0.00116 -0.00110 0.00187 0.00120 0.00072 0.01116 0.00072 0.02055 0.03947 -0.02701 -0.04056 -0.03188 0.05708 -0.12356 -0.08286 -0.07539 -0.03049 -0.00548 0.00402 0.06397 0.09832 0.28658 -0.13354 0.40126 -0.40038 0.27910 -0.74816 -0.74856 -1.24526 0.02392 -1.09199 -0.73136 1.21176 -0.67071 -0.72912 -0.09505 0.26551 -0.17535 0.16918 2.10913 -0.68900 0.49768 0.95160 1.05939 -0.93352 0.91851 0.93439 -0.36704 -0.18544 -1.03275 0.24802 -0.69017 -0.51171 -0.90307 3.48318 -0.58511 1.09718 -0.04954 -0.07956 0.00701 -0.06898 0.09468 0.00002 -0.00011 -0.00029 -0.00046 -0.00016 0.00100 0.05164 -0.06665 0.11313 0.06753 -0.03554 -0.15959 -0.14799 0.00890 -0.12242 0.08142 0.09053 -0.00567 -0.00807 0.00418 -0.00765 0.01053 -0.08243 0.00379 0.00971 0.01650 -0.11558 -0.02104 0.13599 -0.00787 0.06183 0.00048 -0.01822 0.00768 -0.01249 -0.03899 0.09761 -0.00326 -0.04431 0.15734 0.00295 -0.13412 -0.14871 0.03298 -0.07046 -0.09007 0.05013 0.11666 0.12932 0.16265 0.24794 0.98259 -0.60144 -0.26872 0.29041 0.82974 -0.05212 0.02345 0.01601 -0.00763 -0.00108 -0.00106 0.00014 -0.00042 0.00099 0.00281 -0.00018 -0.01283 0.01306 -0.01279 0.03434 0.00893 -0.00146 -0.11477 -0.08715 -0.01430 -0.08358 0.05252 0.10680 -0.03041 -0.05684 0.02496 -0.03637 0.20189 -0.97036 0.32324 -0.07074 -0.36702 -1.16935 -0.17710 1.00023 -0.07981 0.25288 -0.04615 -1.11438 -0.05353 -0.56881 -0.26107 1.02913 -0.09157 -0.30370 1.28526 -1.36336 1.16180 -2.28773 -0.54585 0.20640 -1.01600 0.07340 -0.93787 -0.43042 0.22340 -0.19656 -1.69020 1.89334 0.02338 -0.90391 -2.84703 -0.02450 -0.05644 -0.10745 0.03933 0.02568 -0.01971 0.00002 -0.00033 -0.00023 -0.00036 -0.00022 0.00090 0.05575 -0.05651 0.10851 0.05799 0.13136 -0.08428 0.09610 0.01133 0.18158 -0.11301 -0.04107 0.00692 0.00609 -0.00294 -0.01207 -0.02698 -0.02304 0.08242 -0.00014 -0.08888 0.08074 -0.02471 0.10416 0.05963 -0.03161 0.07735 0.10297 -0.06655 -0.02428 -0.04096 -0.04539 -0.02602 0.04476 0.10011 0.02629 -0.16677 -0.03358 0.08695 -0.05072 0.06727 -0.00279 0.27044 0.11834 0.11868 -0.03833 0.44579 0.64837 -1.10149 -0.26348 -0.59337 -0.03956 0.02851 0.00530 -0.00469 -0.00525 -0.00250 -0.00021 0.00221 -0.00053 0.00115 0.00127 0.01119 0.00375 -0.01394 0.05679 0.03389 0.04150 -0.04205 0.04372 0.01092 0.12014 -0.10361 -0.04989 0.01344 0.00277 -0.03892 -0.04274 -0.17656 -0.47177 0.72040 -0.20894 -0.79238 0.47619 -0.46849 1.27923 0.57162 0.04564 0.65147 1.63477 -0.48896 0.25687 -0.02642 -0.91823 -0.20661 0.13131 -0.59005 1.34725 -1.50015 2.01196 0.73661 -0.26933 0.70461 -0.43540 -0.92551 0.05459 -0.53754 -0.02237 -0.85640 -1.62890 2.11093 1.01786 2.62006 0.14140 -0.09222 0.04489 0.04480 0.05157 0.02142 0.00029 0.00019 0.00000 0.00002 -0.00010 0.13195 -0.05949 -0.07921 0.04118 -0.20141 0.06213 -0.02651 -0.07232 0.10430 -0.00958 0.01107 -0.11805 0.01674 0.02330 0.00634 0.09563 0.14996 -0.01859 0.04212 0.04368 0.05093 0.02690 0.01676 0.01285 -0.00604 -0.06083 0.01293 0.05247 0.01213 0.04131 0.06923 0.08231 0.05011 -0.00224 0.14722 -0.02024 -0.02777 0.16949 -0.04300 0.28010 -0.41582 0.31804 -0.07151 0.52457 -0.06777 -1.11620 0.13354 -0.15629 0.04690 -0.00391 -0.05744 -0.58685 -0.00217 0.00189 -0.00373 0.00693 -0.02623 0.00051 -0.00046 0.00032 0.00062 0.00105 0.01151 -0.02014 -0.03385 0.01388 -0.11498 0.02721 -0.02443 -0.05568 0.09054 0.01143 -0.00319 -0.08850 -0.00200 0.03914 0.12466 0.59120 1.21027 -0.47530 0.12444 0.33912 0.42462 0.61847 0.32490 0.07831 -0.13820 -0.39427 0.10044 0.09132 0.17436 0.19401 0.21275 0.39456 0.44003 0.36168 0.45419 0.20874 0.11786 0.21055 0.14334 -0.34105 0.55225 -1.48831 0.24071 -1.22219 -0.60790 0.48380 0.55037 0.33413 0.18223 0.17440 0.11084 0.30396 -0.02205 -0.01618 0.03981 -0.03804 -0.01525 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13233 0.85945 0.94934 0.90456 1.14627 0.99392 1.30563 0.40988 0.21433 0.53066 1.17455 0.81414 0.78197 0.29025 0.81354 0.87836 0.81106 -0.02755 -0.06064 0.18809 1.17445 0.81419 0.76073 0.48177 0.90541 0.87852 0.81387 -0.00001 0.18007 0.20251 1.17434 0.81435 0.74493 0.59067 0.93856 0.90611 0.79713 0.24536 0.12435 0.30644 1.17447 0.81428 0.75937 0.58247 0.93160 0.86430 0.80264 0.14077 0.21725 0.23724 0.51212 0.26790 0.50713 0.26130 0.51046 0.25670 0.51224 0.26744 0.51070 0.25632 0.48605 0.16333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.446379 0.336232 -0.211538 -0.642224 -0.524392 0.219978 0.231568 0.232838 0.220318 0.232975 0.350623 0.00000 -7.54411544e-01 -4.52086871e-01 -8.61631636e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9175 -1.1491 -0.2190 2.2462 -31.7102 -24.8445 -32.9902 0.1422 -0.6371 -0.9825 -1.8619 5.0038 -3.1419 0.1422 -0.6371 -0.9825 -8.7431 -10.7149 -1.8029 5.6064 2.0353 -2.3627 1.4157 -2.8690 -0.9261 2.9251 -350.7395 -150.7270 -46.4624 10.2867 -5.2060 -17.5443 6.1774 -3.4774 4.6289 -82.9515 -73.2975 -38.6912 -2.6409 -4.5655 -3.9509 0 -230.8911423 3.606E-9 3.395E-4 -1.3842613,3.7202145,-2.3359532,0.1056885,-0.4736518,-0.7304298 C01 [X(C4H6O1)] -0.7544115 -0.4520869 -0.0861632 @ -0.000889269 0.000424096 -0.000012627 0.001359661 -0.000735659 0.000059727 -0.000196822 0.000225940 -0.000009919 -0.000426348 -0.000091948 0.000107839 -0.000028826 -0.000032681 -0.000106913 -0.000043980 -0.000028784 0.000060492 0.000030892 0.000211817 0.000001855 0.000139231 0.000113173 -0.000092306 -0.000043687 -0.000011042 0.000028860 -0.000061909 -0.000014692 0.000025726 0.000161056 -0.000060220 -0.000062734 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000143595 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10626.inp" -scrdir="/scratch/" chk=000143595-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000143595 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.001374 0.000342 0.017685 0.006455 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.322341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 157.6912659055 62 144 62 19 19 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;; 0.000000 1.421776 0.000000 2.456726 1.481813 0.000000 2.387013 1.361010 2.536321 0.000000 3.684267 2.523181 1.360535 3.142896 0.000000 2.668144 2.198197 1.102131 3.406897 2.126812 0.000000 2.606730 2.135302 3.516123 1.092991 4.205814 4.292074 0.000000 3.388351 2.132774 2.801994 1.091754 2.979952 3.762860 1.882273 0.000000 4.559323 3.514281 2.144298 4.207773 1.095122 2.465321 5.280658 3.979517 0.000000 4.077987 2.798226 2.146209 2.981654 1.095814 3.113038 3.988687 2.595919 1.870990 0.000000 0.989545 1.995339 2.467986 3.199983 3.682109 2.393553 3.546135 4.112134 4.398797 4.239823 0.000000 C4H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;; 9.1143329 3.9372907 2.8373867 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= 903 NPrTT= 4588 LenC2= 895 LenP2D= 3593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.21D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -230.763560981135 -230.811198439893 -0.047637458759 -230.876227287001 -0.065028847108 -230.886863653312 -0.010636366311 -230.890358846115 -0.003495192803 -230.891131066560 -0.000772220445 -230.891136095631 -0.000005029071 -230.891138982501 -0.000002886870 -230.891137495063 0.000001487438 -230.891137496117 -0.000000001054 -230.891137522572 -0.000000026455 -230.891137529580 -0.000000007008 -230.891137531888 -0.000000002308 -230.891137531911 -0.000000000023 -230.891137531915 -0.000000000005 -230.891137531916 -0.000000000001 -230.891137532 16 2.297241185206e+02 -8.540558090311e+02 2.357492870731e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821009. IVT= 30952 IEndB= 30952 NGot= 939524096 MDV= 937585064 LenX= 937585064 LenY= 937580779 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= 1953 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2791720. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.27D-15 2.78D-09 XBig12= 1.30D+02 7.56D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.27D-15 2.78D-09 XBig12= 2.55D+01 1.41D+00. 33 vectors produced by pass 2 Test12= 2.27D-15 2.78D-09 XBig12= 1.44D-01 8.73D-02. 33 vectors produced by pass 3 Test12= 2.27D-15 2.78D-09 XBig12= 3.30D-05 1.03D-03. 14 vectors produced by pass 4 Test12= 2.27D-15 2.78D-09 XBig12= 1.37D-09 6.96D-06. 2 vectors produced by pass 5 Test12= 2.27D-15 2.78D-09 XBig12= 7.43D-14 4.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 148 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.381 3.615 55.542 2.246 -1.810 25.042 115.671 5.861 110.518 8.935 -4.022 36.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT97.900S 2017-07-19T09:30:09.000+02:00 -18.78564 -9.96618 -9.92504 -9.91206 -9.88452 -0.96068 -0.72955 -0.66414 -0.56536 -0.51489 -0.46246 -0.40732 -0.39205 -0.35993 -0.34732 -0.32074 -0.29229 -0.25550 -0.19262 -0.06838 0.01647 0.05334 0.10637 0.11077 0.13128 0.15523 0.17256 0.18687 0.21490 0.25075 0.25708 0.27801 0.32211 0.32885 0.35439 0.38097 0.39268 0.40219 0.44032 0.47906 0.49220 0.50734 0.54487 0.62339 0.70245 0.71054 0.83772 0.86176 0.90322 0.91854 0.99834 1.05542 1.15818 1.16047 1.21946 1.29202 1.65615 22.29444 22.51005 22.64803 22.67759 41.50036 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.446382 0.336266 -0.211511 -0.642256 -0.524419 0.219969 0.231573 0.232840 0.220327 0.232972 0.350621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.095762 0.336266 0.008459 -0.177844 -0.071120 0.00000 -7.50769891e-01 -4.52581559e-01 -1.11894963e-01 6.23808032e+01 3.61486826e+00 5.55422455e+01 2.24552365e+00 -1.81018838e+00 2.50424530e+01 -8.9759 -5.6738 -0.0004 -0.0004 -0.0004 7.8823 113.5887 255.3061 300.8434 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 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 113.5377 255.3018 300.8410 392.2646 433.1425 549.3161 696.8381 722.3203 805.3129 867.1079 932.1729 953.5819 986.7736 1063.2653 1184.1556 1225.2090 1294.9465 1397.2911 1430.7834 1639.7389 1665.2222 3075.6851 3105.1589 3132.5693 3212.3589 3248.7053 3576.8683 2.2695 2.5940 1.1448 1.8386 2.8309 2.8034 1.1331 1.8547 3.0106 1.3966 1.8451 1.3500 1.1242 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