Gaussian 09 GINC-KIMIK2027 CBGUSER 000168725 EM64L-G09RevD.01 8-Sep-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 102.993361 0 1 AuxInfo=1/0/N:6,5,2,3,4,1/E:(3,4)/CRV:1.3,2.3,5.1,6.4/rA:11P4OOO1C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20957.inp" -scrdir="/scratch/" chk=000168725.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 000168725 1 2 3 4 5 6 7 8 9 10 11 31 16 16 16 12 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 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 1 1 2 3 5 5 6 6 2 3 4 5 8 9 6 7 10 11 1.6263 1.6253 1.5075 1.7439 0.9811 0.981 1.3367 1.0861 1.0842 1.084 estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 5 5 10 1 1 1 1 1 1 2 3 5 5 5 6 6 6 3 4 5 4 5 5 8 9 6 7 7 10 11 11 100.646 111.4478 104.6003 111.8442 104.3153 121.6881 119.3611 118.6631 122.1484 119.88 117.9715 120.5977 121.1706 118.2317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 7 7 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 9 9 9 6 7 6 7 6 7 10 11 10 11 86.8507 -154.4236 -21.1452 73.2999 -45.137 -178.4795 -97.2228 82.6111 157.4997 -22.6664 29.9959 -150.1702 179.9203 -0.0133 0.0833 -179.8503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 100 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= 1275 NPrTT= 6245 LenC2= 1248 LenP2D= 4529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 3.26D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00278 0.01750 0.02324 0.03185 0.03685 0.08497 0.11593 0.12042 0.13278 0.14368 0.15952 0.16027 0.16690 0.18089 0.20347 0.22854 0.31495 0.35342 0.35526 0.35986 0.37027 0.45948 0.51018 0.52428 0.59655 0.84262 RFO step: Lambda=-1.32601195D-06. 1 2 3 0.00230670 0.00000497 0.00000000 0.00000512 0.00000185 0.00000185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.25610 3.30251 3.01190 3.45547 1.87123 1.87480 2.55578 2.06815 2.07031 2.07226 1.75419 2.06734 1.73506 1.96945 1.84221 2.05484 2.01551 1.96351 2.09961 2.02350 2.16004 2.11064 2.12005 2.05248 -1.17766 0.97494 -3.06063 2.37266 0.15351 -2.11356 -2.28679 0.86377 2.18529 -0.94734 -0.03094 3.11963 -3.13233 0.01582 -0.00044 -3.13547 0.00008 -0.00029 0.00051 0.00012 0.00004 -0.00013 0.00005 0.00002 0.00002 0.00003 -0.00016 0.00020 -0.00009 0.00008 0.00008 -0.00013 0.00023 0.00024 0.00013 -0.00010 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00009 -0.00003 0.00014 -0.00005 0.00001 -0.00009 -0.00010 0.00008 0.00008 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00023 -0.00067 0.00008 -0.00034 -0.00024 -0.00021 0.00007 0.00004 0.00009 0.00004 0.00073 0.00032 -0.00093 -0.00007 -0.00028 0.00021 0.00015 0.00104 0.00034 0.00018 -0.00052 -0.00005 0.00016 -0.00011 0.00185 0.00251 0.00220 0.00138 0.00055 0.00055 0.00078 0.00046 0.00038 0.00006 0.00057 0.00025 -0.00047 -0.00047 -0.00013 -0.00013 -0.00001 -0.00086 0.00065 0.00046 0.00018 -0.00029 0.00004 0.00004 0.00002 0.00007 -0.00137 0.00074 -0.00005 0.00084 -0.00007 -0.00036 0.00165 0.00159 0.00074 -0.00066 -0.00008 -0.00001 0.00017 -0.00016 -0.00123 -0.00078 -0.00082 0.00376 0.00331 0.00323 0.00110 0.00124 0.00259 0.00273 0.00179 0.00192 0.00068 0.00046 0.00053 0.00032 -0.00024 -0.00153 0.00074 0.00012 -0.00006 -0.00050 0.00011 0.00008 0.00011 0.00011 -0.00064 0.00106 -0.00099 0.00077 -0.00035 -0.00016 0.00181 0.00263 0.00109 -0.00049 -0.00060 -0.00006 0.00033 -0.00027 0.00062 0.00172 0.00138 0.00514 0.00385 0.00378 0.00188 0.00170 0.00297 0.00279 0.00235 0.00217 0.00021 -0.00001 0.00040 0.00019 3.25586 3.30098 3.01264 3.45559 1.87117 1.87430 2.55590 2.06824 2.07042 2.07237 1.75355 2.06841 1.73407 1.97022 1.84186 2.05468 2.01732 1.96614 2.10069 2.02301 2.15945 2.11059 2.12037 2.05221 -1.17703 0.97666 -3.05925 2.37779 0.15736 -2.10978 -2.28491 0.86547 2.18826 -0.94455 -0.02858 3.12180 -3.13212 0.01582 -0.00003 -3.13528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000506 0.000131 0.005747 0.002309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.775458e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 2 3 5 5 6 6 2 3 4 5 8 9 6 7 10 11 1.7231 1.7476 1.5938 1.8286 0.9902 0.9921 1.3525 1.0944 1.0956 1.0966 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A14 2 2 2 3 3 4 1 1 1 1 6 5 5 10 1 1 1 1 1 1 2 3 5 5 5 6 6 6 3 4 5 4 5 5 8 9 6 7 7 10 11 11 100.5076 118.4501 99.4116 112.8414 105.5508 117.7338 115.4803 112.501 120.2986 115.9379 123.7614 120.9309 121.4697 117.5984 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 7 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 8 8 8 9 9 9 6 7 6 7 6 7 10 11 10 -67.4747 55.8599 -175.361 135.9432 8.7955 -121.0981 -131.0234 49.4905 125.2077 -54.2784 -1.7725 178.7414 -179.4692 0.9066 -0.025 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 102.993361 AuxInfo=1/0/N:6,5,2,3,4,1/E:(3,4)/CRV:1.3,2.3,5.1,6.4/rA:11P4OOO1C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;; 0.000000 1.626334 0.000000 1.625279 2.502624 0.000000 1.507502 2.590458 2.595648 0.000000 1.743932 2.667608 2.661667 2.841802 0.000000 2.703538 3.523502 3.900941 3.309904 1.336748 0.000000 2.471463 3.200844 2.801638 3.754403 1.086104 2.080491 0.000000 2.274251 0.981104 2.988174 3.454339 2.715614 3.553936 3.010365 0.000000 2.265670 2.871743 0.980953 2.838619 3.590249 4.781532 3.778449 3.481777 0.000000 3.706792 4.440634 4.736646 4.378360 2.106624 1.084220 2.398182 4.301174 5.668206 0.000000 2.878630 3.657507 4.315289 3.001598 2.112343 1.084010 3.058522 3.870581 5.075506 1.860790 0.000000 4.2816506 2.3953776 2.3065789 -9.93816 -6.47868 -4.69509 -4.69458 -4.69240 -1.01178 -0.95244 -0.90038 -0.75458 -0.63133 -0.55556 -0.52544 -0.49034 -0.42422 -0.38340 -0.37041 -0.35623 -0.32396 -0.30537 -0.28988 -0.27759 -0.24338 -0.23771 -0.08895 0.00475 0.02420 0.04671 0.10008 0.10321 0.11062 0.13630 0.14881 0.18923 0.23127 0.26796 0.27969 0.31749 0.34138 0.36014 0.40196 0.44379 0.48713 0.52537 0.56135 0.58684 0.60019 0.64110 0.65374 0.70376 0.73538 0.78188 0.81115 0.82285 0.84173 0.87515 0.91967 1.00631 1.04527 1.14952 1.27750 1.38329 1.52941 1.70023 4.62538 4.67998 4.71202 6.16500 22.36954 22.64206 41.41604 41.50081 41.55035 166.52744 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 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 -76.49995 -18.78757 -18.78609 -18.72638 -9.94478 -9.93816 -6.47868 -4.69509 -4.69458 -4.69240 -1.01178 -0.95244 -0.90038 -0.75458 -0.63133 -0.55556 -0.52544 -0.49034 -0.42422 -0.38340 -0.37041 -0.35623 -0.32396 -0.30537 -0.28988 -0.27759 -0.24338 -0.23771 -0.08895 0.00475 0.02420 0.04671 0.10008 0.10321 0.11062 0.13630 0.14881 0.18923 0.23127 0.26796 0.27969 0.31749 0.34138 0.36014 0.40196 0.44379 0.48713 0.52537 0.56135 0.58684 0.60019 0.64110 0.65374 0.70376 0.73538 0.78188 0.81115 0.82285 0.84173 0.87515 0.91967 1.00631 1.04527 1.14952 1.27750 1.38329 1.52941 1.70023 4.62538 4.67998 4.71202 6.16500 22.36954 22.64206 41.41604 41.50081 41.55035 166.52744 0.39763 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11315 0.00020 0.00057 -0.00026 0.01600 -0.00068 0.00971 0.00611 0.01736 0.00683 0.00093 -0.00504 0.00282 0.01113 -0.00251 0.00372 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74217 1.22745 0.95168 1.02986 1.03966 0.13175 1.83368 1.83459 1.82887 0.16397 0.16384 0.16629 0.62065 0.61926 0.54727 0.32775 0.12617 0.27980 1.13220 0.85964 0.92407 0.93694 1.23799 1.14489 1.12100 0.53642 0.41210 0.38309 1.13215 0.85972 0.91894 0.93967 1.03546 1.23032 1.24912 0.30816 0.52445 0.51742 1.13258 0.85913 0.95892 0.98846 1.18309 1.01174 1.18400 0.48218 0.33157 0.48114 1.17426 0.81419 0.75341 0.56442 0.93188 0.94931 0.81536 0.04554 0.21706 0.26087 1.17449 0.81421 0.76841 0.55851 0.94768 0.94283 0.70816 0.09583 0.19917 0.21682 0.50865 0.20747 0.47238 0.13278 0.46458 0.12220 0.51532 0.23974 0.51350 0.21972 2.5031 3.8780 -0.6791 4.6654 -33.6509 -46.9525 -44.4965 -2.3043 -3.2843 -2.4143 8.0490 -5.2526 -2.7965 -2.3043 -3.2843 -2.4143 2.5335 12.7362 -3.9356 10.7580 3.0532 10.9450 2.2021 4.2518 -7.9800 2.6677 -343.2543 -202.0732 -163.9788 -6.4678 -24.3913 -4.7506 -4.1534 -4.2777 -16.2525 -106.2553 -107.2559 -52.8626 7.6198 6.2578 -1.1353 0 0 0 0 0 0 0 0 0 0 0 102.993361 AuxInfo=1/0/N:6,5,2,3,4,1/E:(3,4)/CRV:1.3,2.3,5.1,6.4/rA:11P4OOO1C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;; 0.000000 1.723054 0.000000 1.747611 2.668587 0.000000 1.593830 2.850580 2.785124 0.000000 1.828557 2.709794 2.848018 2.931969 0.000000 2.769137 3.828542 3.916895 3.261901 1.352463 0.000000 2.508390 2.896154 3.094074 3.876996 1.094420 2.161497 0.000000 2.327540 0.990211 2.943563 3.132922 3.641535 4.734801 3.841155 0.000000 2.316346 3.450095 0.992101 2.806615 3.530259 4.390769 3.929204 3.582067 0.000000 3.794444 4.696179 4.806018 4.354460 2.133686 1.095562 2.523971 5.648146 5.313509 0.000000 2.919323 4.163847 4.198412 2.828288 2.140134 1.096594 3.133912 4.956119 4.475598 1.875076 0.000000 3.7545798 2.2408358 2.1312467 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= 77 77 77 77 77 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 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 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 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 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= 1275 NPrTT= 6245 LenC2= 1241 LenP2D= 4455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 3.78D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -645.264619136868 -645.043420949286 0.221198187582 -645.425233066581 -0.381812117295 -645.549435330609 -0.124202264028 -645.623297219348 -0.073861888739 -645.631002539292 -0.007705319944 -645.631862635341 -0.000860096049 -645.632122542324 -0.000259906983 -645.632125734427 -0.000003192103 -645.632126277229 -0.000000542802 -645.632071919350 0.000054357878 -645.632071634157 0.000000285193 -645.632072034049 -0.000000399892 -645.632072049621 -0.000000015572 -645.632072052948 -0.000000003327 -645.632072053220 -0.000000000272 -645.632072053236 -0.000000000017 -645.632072053242 -0.000000000005 -645.632072053 18 6.441347316594e+02 -2.180515669943e+03 5.640819052437e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.84804248e-01 1.52573736e+00 -2.67162633e-01 1 2 3 4 5 6 7 8 9 10 11 15 8 8 8 6 6 1 1 1 1 1 0.007320493 0.012430030 0.006580689 -0.014478785 0.015409380 -0.059673055 -0.023103943 0.039878876 0.038328310 -0.006375086 -0.083336640 0.007505314 0.025548680 0.022717314 0.011550256 0.009549964 -0.008753641 -0.002609042 -0.005279669 0.007100282 0.003295969 -0.000861358 0.003011045 -0.004847526 -0.001949672 -0.001108941 0.001603318 0.007614925 0.001766950 -0.000681893 0.002014452 -0.009114654 -0.001052339 0.083336640 0.022462922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -645.663485225016 -645.663525739683 -0.000040514667 -645.663513534079 0.000012205603 -645.663527847739 -0.000014313659 -645.663528440506 -0.000000592767 -645.663539978935 -0.000011538429 -645.663540012944 -0.000000034010 -645.663540005543 0.000000007402 -645.663540034132 -0.000000028589 -645.663540035636 -0.000000001504 -645.663540035719 -0.000000000083 -645.663540035731 -0.000000000012 -645.663540035730 0.000000000001 -645.663540036 13 6.432838356756e+02 -2.150482576976e+03 5.497017157646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 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 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 -76.504856 -18.798863 -18.796320 -18.749526 -9.944136 -9.941038 -6.475953 -4.692970 -4.692686 -4.690105 -0.975851 -0.936915 -0.882506 -0.737319 -0.621240 -0.531776 -0.495255 -0.468400 -0.413261 -0.404202 -0.363465 -0.347049 -0.321236 -0.297837 -0.291265 -0.271546 -0.246330 -0.243835 -0.083675 -0.040566 0.023113 0.026772 0.064771 0.073535 0.081498 0.107257 0.134921 0.189663 0.238656 0.271860 0.280716 0.324995 0.349619 0.357749 0.407325 0.436552 0.459240 0.498674 0.559436 0.601006 0.611795 0.617205 0.691519 0.694752 0.737693 0.750482 0.780168 0.816732 0.828734 0.857038 0.897429 0.989749 1.042755 1.148439 1.274760 1.299168 1.446301 1.649915 4.597065 4.639381 4.671350 6.140119 22.360778 22.628356 41.367668 41.449875 41.501691 166.490205 106.133144 29.117954 29.118396 29.119282 15.954233 15.957087 15.606534 14.673119 14.671945 14.674881 2.548077 2.753052 2.844958 1.653543 1.987906 1.649903 1.992668 1.299752 1.434247 2.268569 1.521994 2.130103 2.270550 2.134142 1.667059 1.964915 2.235871 2.258034 1.511430 3.054840 2.113318 2.130940 2.009291 1.862502 2.117400 1.180045 1.610131 0.885164 1.366755 1.404044 1.513583 1.433766 1.594148 1.551719 2.518868 2.401383 2.785605 2.733481 2.526682 2.565080 2.469859 2.505394 2.670233 2.535454 2.497125 2.788532 2.684725 2.711961 3.132478 3.160040 2.677410 2.451854 2.728256 2.581321 3.106785 4.571242 4.973724 4.973694 11.470498 11.483121 11.518041 25.416600 57.391671 57.401821 105.859617 105.853224 105.848472 431.321079 6.432838356756D+02 PT571.700S Fri Sep 8 14:19:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O C C H H H H H 1.365289 -0.688333 -0.715403 -0.612803 -0.526303 -0.426113 0.283879 0.394839 0.413223 0.244938 0.266787 0.00000 -9.94104 -6.47595 -4.69297 -4.69269 -4.69011 -0.97585 -0.93691 -0.88251 -0.73732 -0.62124 -0.53178 -0.49525 -0.46840 -0.41326 -0.40420 -0.36346 -0.34705 -0.32124 -0.29784 -0.29127 -0.27155 -0.24633 -0.24383 -0.08367 -0.04057 0.02311 0.02677 0.06477 0.07353 0.08150 0.10726 0.13492 0.18966 0.23866 0.27186 0.28072 0.32500 0.34962 0.35775 0.40732 0.43655 0.45924 0.49867 0.55944 0.60101 0.61180 0.61721 0.69152 0.69475 0.73769 0.75048 0.78017 0.81673 0.82873 0.85704 0.89743 0.98975 1.04275 1.14844 1.27476 1.29917 1.44630 1.64991 4.59706 4.63938 4.67135 6.14012 22.36078 22.62836 41.36767 41.44988 41.50169 166.49020 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 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 -76.50486 -18.79886 -18.79632 -18.74953 -9.94414 -9.94104 -6.47595 -4.69297 -4.69269 -4.69011 -0.97585 -0.93691 -0.88251 -0.73732 -0.62124 -0.53178 -0.49525 -0.46840 -0.41326 -0.40420 -0.36346 -0.34705 -0.32124 -0.29784 -0.29127 -0.27155 -0.24633 -0.24383 -0.08367 -0.04057 0.02311 0.02677 0.06477 0.07353 0.08150 0.10726 0.13492 0.18966 0.23866 0.27186 0.28072 0.32500 0.34962 0.35775 0.40732 0.43655 0.45924 0.49867 0.55944 0.60101 0.61180 0.61721 0.69152 0.69475 0.73769 0.75048 0.78017 0.81673 0.82873 0.85704 0.89743 0.98975 1.04275 1.14844 1.27476 1.29917 1.44630 1.64991 4.59706 4.63938 4.67135 6.14012 22.36078 22.62836 41.36767 41.44988 41.50169 166.49020 0.39764 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11319 -0.00024 0.00048 -0.00022 0.01347 0.00087 0.00983 0.00646 0.01876 -0.00836 -0.00104 -0.00524 0.00091 0.01304 0.00099 0.00219 -0.00096 0.00178 0.00037 0.00017 -0.00109 -0.00047 -0.00032 0.01998 0.00673 -0.00445 0.00542 -0.00131 -0.01280 -0.00258 0.00026 -0.00652 0.00578 -0.00016 -0.00424 -0.00415 -0.00678 -0.00409 -0.01419 -0.00177 -0.00062 -0.00467 0.00957 0.00144 0.00159 -0.00361 -0.00414 -0.00882 0.00145 0.00121 0.00281 -0.00814 0.00070 -0.00124 0.00031 0.00235 0.00405 -0.00014 -0.00106 -0.00057 -0.00298 0.00018 -0.00097 -0.00285 0.00074 0.10831 -0.00095 -0.00021 0.00010 -0.00022 -0.00042 -1.51665 0.66912 0.00001 0.00000 0.00001 0.00002 0.00001 -0.31676 -0.00069 0.00138 -0.00065 0.03958 0.00257 0.02897 0.01902 0.05545 -0.02475 -0.00309 -0.01556 0.00262 0.03867 0.00295 0.00652 -0.00283 0.00528 0.00116 0.00055 -0.00320 -0.00136 -0.00100 0.05982 0.02037 -0.01345 0.01600 -0.00388 -0.03800 -0.00777 0.00091 -0.01933 0.01680 -0.00042 -0.01242 -0.01174 -0.01884 -0.01118 -0.04021 -0.00492 -0.00122 -0.01314 0.02698 0.00353 0.00530 -0.01026 -0.01147 -0.02444 0.00413 0.00325 0.00789 -0.02296 0.00177 -0.00359 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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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74226 1.22731 0.95364 1.02804 1.05429 0.23981 1.83211 1.83086 1.82704 0.16446 0.16450 0.16681 0.59533 0.57941 0.51586 0.37072 0.13363 0.32257 1.13238 0.85950 0.93785 0.95578 1.09156 1.22588 1.11807 0.37566 0.53781 0.43817 1.13240 0.85949 0.93955 0.95434 1.17486 1.13713 1.11415 0.46761 0.47946 0.41077 1.13273 0.85905 0.96630 1.00398 1.19387 0.93959 1.17576 0.50861 0.34255 0.50479 1.17441 0.81421 0.75743 0.57389 0.87388 0.95842 0.79088 0.05652 0.16720 0.25389 1.17452 0.81427 0.76762 0.56490 0.93289 0.95799 0.69321 0.11854 0.17545 0.22222 0.50441 0.22072 0.46991 0.13522 0.47033 0.14135 0.50942 0.25271 0.50628 0.22898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O C C H H H H H 1.251325 -0.672654 -0.669765 -0.627230 -0.420725 -0.421608 0.274864 0.394868 0.388317 0.237869 0.264740 0.00000 2.54896996e-01 4.25760359e-01 3.98064859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6479 1.0822 1.0118 1.6170 -31.9418 -50.5256 -41.9585 -1.1578 2.4827 -1.9647 9.5335 -9.0503 -0.4832 -1.1578 2.4827 -1.9647 -1.1422 -12.8469 21.1616 10.9427 -4.2762 5.9941 -18.4663 -9.2080 7.0876 5.5616 -375.1707 -232.6845 -183.8089 12.9739 -4.0213 18.8057 7.0140 -15.3395 9.4207 -113.4853 -81.6962 -77.4129 -7.9942 -1.5715 -1.4966 0 -645.66354 4.736E-9 1.672E-4 7.0878915,-6.728653,-0.3592385,-0.8607967,1.8458373,-1.4606937 C01 [X(C2H5O3P1)] 0.254897 0.4257604 0.3980649 @ -0.000256433 0.000529217 0.000185073 -0.000018405 0.000072630 0.000116215 0.000044580 -0.000309374 -0.000261976 0.000034391 -0.000519949 0.000057706 0.000104115 -0.000080667 -0.000001934 0.000036381 0.000042641 0.000000691 -0.000023747 0.000022217 -0.000027471 -0.000028557 0.000103849 -0.000082044 0.000068971 0.000182091 0.000026189 0.000017647 -0.000002758 0.000008976 0.000021055 -0.000039897 -0.000021426 102.993361 AuxInfo=1/0/N:6,5,2,3,4,1/E:(3,4)/CRV:1.3,2.3,5.1,6.4/rA:11P4OOO1C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000168725 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H5O3P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.993361 0 1 AuxInfo=1/0/N:6,5,2,3,4,1/E:(3,4)/CRV:1.3,2.3,5.1,6.4/rA:11P4OOO1C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21855.inp" -scrdir="/scratch/" chk=000168725-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 000168725 1 2 3 4 5 6 7 8 9 10 11 31 16 16 16 12 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 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| 0.000540 0.000168 0.058465 0.021148 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.119944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 311.8335058437 78 176 78 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 102.993361 AuxInfo=1/0/N:6,5,2,3,4,1/E:(3,4)/CRV:1.3,2.3,5.1,6.4/rA:11P4OOO1C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;; 0.000000 1.723054 0.000000 1.747610 2.668586 0.000000 1.593830 2.850579 2.785124 0.000000 1.828557 2.709794 2.848018 2.931969 0.000000 2.769137 3.828542 3.916895 3.261900 1.352463 0.000000 2.508390 2.896154 3.094075 3.876996 1.094420 2.161497 0.000000 2.327540 0.990211 2.943563 3.132922 3.641535 4.734801 3.841155 0.000000 2.316346 3.450095 0.992102 2.806615 3.530260 4.390769 3.929205 3.582067 0.000000 3.794444 4.696179 4.806018 4.354459 2.133686 1.095562 2.523971 5.648146 5.313509 0.000000 2.919322 4.163847 4.198412 2.828288 2.140134 1.096594 3.133912 4.956118 4.475599 1.875076 0.000000 C2H5O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 102.993361 AuxInfo=1/0/N:6,5,2,3,4,1/E:(3,4)/CRV:1.3,2.3,5.1,6.4/rA:11P4OOO1C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;; 3.7545810 2.2408360 2.1312468 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= 1275 NPrTT= 6245 LenC2= 1241 LenP2D= 4455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 3.78D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -645.290368530796 -645.038485456059 0.251883074737 -645.323844561150 -0.285359105091 -644.806512245133 0.517332316017 -645.652245087426 -0.845732842293 -645.661509586116 -0.009264498691 -645.663246934253 -0.001737348136 -645.663538646656 -0.000291712404 -645.663550772323 -0.000012125667 -645.663551145463 -0.000000373140 -645.663552649502 -0.000001504038 -645.663551924976 0.000000724526 -645.663552752386 -0.000000827410 -645.663552762342 -0.000000009956 -645.663552773702 -0.000000011360 -645.663552774921 -0.000000001219 -645.663552774932 -0.000000000011 -645.663552774938 -0.000000000006 -645.663552775 18 6.432837432564e+02 -2.150482404397e+03 5.497016025224e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684325. IVT= 37888 IEndB= 37888 NGot= 939524096 MDV= 934738388 LenX= 934738388 LenY= 934731863 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= 3081 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= 939523904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5649763. 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= 3081 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= 3.89D-15 2.78D-09 XBig12= 9.82D+01 5.94D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.89D-15 2.78D-09 XBig12= 4.38D+01 1.44D+00. 33 vectors produced by pass 2 Test12= 3.89D-15 2.78D-09 XBig12= 1.29D-01 7.81D-02. 33 vectors produced by pass 3 Test12= 3.89D-15 2.78D-09 XBig12= 4.71D-05 9.55D-04. 22 vectors produced by pass 4 Test12= 3.89D-15 2.78D-09 XBig12= 7.97D-09 2.21D-05. 4 vectors produced by pass 5 Test12= 3.89D-15 2.78D-09 XBig12= 1.18D-12 2.00D-07. 1 vectors produced by pass 6 Test12= 3.89D-15 2.78D-09 XBig12= 2.11D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.74D-15 Solved reduced A of dimension 159 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.533 -2.932 51.166 1.675 -3.561 39.741 109.721 -15.718 110.907 9.361 -18.331 71.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT126.300S Fri Sep 8 14:19:52 2017 -76.50486 -18.79886 -18.79632 -18.74953 -9.94415 -9.94105 -6.47596 -4.69297 -4.69269 -4.69011 -0.97585 -0.93691 -0.88251 -0.73732 -0.62124 -0.53178 -0.49525 -0.46840 -0.41327 -0.40420 -0.36347 -0.34705 -0.32124 -0.29783 -0.29127 -0.27155 -0.24633 -0.24384 -0.08368 -0.04057 0.02311 0.02676 0.06476 0.07353 0.08148 0.10725 0.13492 0.18966 0.23865 0.27183 0.28071 0.32499 0.34960 0.35777 0.40728 0.43653 0.45923 0.49867 0.55944 0.60100 0.61179 0.61718 0.69152 0.69476 0.73766 0.75047 0.78015 0.81673 0.82872 0.85704 0.89743 0.98974 1.04275 1.14844 1.27476 1.29916 1.44631 1.64991 4.59703 4.63936 4.67134 6.14011 22.36077 22.62835 41.36767 41.44988 41.50169 166.49020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O C C H H H H H 1.251149 -0.672619 -0.669760 -0.627173 -0.420661 -0.421609 0.274864 0.394868 0.388325 0.237879 0.264738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 P O O O C C 1.251149 -0.277752 -0.281436 -0.627173 -0.145797 0.081008 0.00000 -2.38941722e-01 -2.60440817e-01 5.29029307e-01 6.65334241e+01 -2.93213624e+00 5.11660961e+01 1.67545988e+00 -3.56080866e+00 3.97408985e+01 -12.6770 -0.0040 -0.0036 -0.0025 6.0237 13.1804 94.5860 102.4107 182.4984 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 94.5428 102.4061 182.4973 207.5024 277.9335 314.7023 320.8609 357.6519 430.8935 604.0541 631.7205 710.7504 735.1631 982.0452 991.2455 998.8570 1014.1928 1018.8064 1085.8565 1248.7391 1407.8151 1623.0863 3099.3861 3168.8146 3212.2131 3583.3100 3604.0131 2.5019 2.7695 3.3764 2.2517 1.3047 2.8823 3.5415 2.6910 4.8006 1.7885 5.0017 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