Gaussian 09 GINC-KIMIK2035 CBGUSER 000192737 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 82.0376 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:3.3,5.1/rA:11OO1NCCC3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-733.inp" -scrdir="/scratch/" chk=000192737.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000192737 1 2 3 4 5 6 7 8 9 10 11 16 16 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 R11 1 1 2 3 3 4 4 4 4 5 5 3 5 6 6 11 5 6 7 8 9 10 1.4195 1.4767 1.205 1.4351 1.0195 1.5264 1.5206 1.1075 1.1067 1.1021 1.1006 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 3 1 1 6 5 5 5 6 6 7 1 1 1 4 4 9 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 5 6 11 11 6 7 8 7 8 8 4 9 10 9 10 10 3 4 4 106.8133 109.6346 105.7551 121.2576 104.1495 112.9647 113.2 110.6214 110.2521 105.7446 106.4132 106.673 103.3144 113.3928 115.0095 111.0498 123.1976 129.1922 107.351 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 5 5 3 3 3 1 1 11 11 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 5 5 5 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 11 4 9 10 2 4 2 4 1 9 10 1 9 10 1 9 10 2 3 2 3 2 3 -24.6772 -156.9822 21.8589 -99.4927 143.3667 -168.0772 17.2879 -44.4494 140.9157 -11.1973 105.759 -124.9215 -131.2835 -14.3271 114.9923 108.5675 -134.4762 -5.1568 -177.367 -3.1611 -55.7134 118.4925 60.8938 -124.9003 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 64 100 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= 1081 NPrTT= 5601 LenC2= 1068 LenP2D= 4305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.98D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.01039 0.01120 0.02385 0.04509 0.05075 0.05586 0.05990 0.08409 0.09326 0.11342 0.11502 0.15060 0.21014 0.24451 0.25816 0.27667 0.29363 0.32001 0.32898 0.33019 0.33456 0.33660 0.36248 0.43104 0.44912 0.95294 RFO step: Lambda=-2.35803094D-06. 1 2 3 0.00167654 0.00000532 0.00000000 0.00001304 0.00001158 0.00001158 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.77583 2.84773 2.38197 2.61670 1.92785 2.90808 2.91969 2.08049 2.08746 2.09062 2.07882 1.76803 1.99445 1.97729 2.24865 1.80621 1.97867 1.97212 1.92354 1.88931 1.89098 1.83262 1.89051 1.83594 1.94673 2.01518 1.93267 2.19462 2.24624 1.84231 -0.45107 3.02950 0.55384 -1.52801 2.68791 -2.99896 0.14757 -0.26031 2.88622 -0.48488 1.55894 -2.49803 -2.56853 -0.52471 1.70150 1.55450 -2.68487 -0.45866 -2.92072 0.21574 -0.79959 2.33687 1.26566 -1.88107 -0.00031 0.00015 0.00020 -0.00021 0.00021 -0.00003 0.00056 -0.00008 0.00006 0.00000 0.00006 0.00027 0.00002 0.00027 -0.00026 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00021 0.00002 0.00024 0.00011 -0.00011 -0.00005 -0.00009 0.00016 -0.00007 -0.00003 -0.00003 0.00000 -0.00003 -0.00011 -0.00003 -0.00001 0.00011 0.00013 0.00010 0.00006 0.00000 0.00008 0.00005 -0.00001 0.00006 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00050 -0.00015 -0.00022 0.00005 -0.00007 0.00001 0.00002 -0.00005 0.00006 0.00007 -0.00004 -0.00005 0.00042 0.00008 0.00049 -0.00001 0.00029 -0.00029 0.00014 -0.00011 -0.00002 -0.00020 0.00006 0.00000 0.00005 0.00007 0.00001 0.00020 0.00020 -0.00040 0.00050 -0.00197 0.00029 0.00031 0.00027 -0.00064 -0.00117 0.00218 0.00165 -0.00099 -0.00101 -0.00090 -0.00131 -0.00132 -0.00121 -0.00128 -0.00129 -0.00118 0.00077 0.00131 0.00118 0.00172 0.00116 0.00171 -0.00160 0.00033 -0.00024 -0.00057 0.00034 -0.00001 0.00188 -0.00026 0.00027 0.00001 0.00015 0.00182 0.00068 0.00266 -0.00016 0.00059 -0.00001 -0.00072 -0.00004 -0.00007 0.00026 -0.00012 0.00022 0.00139 0.00051 -0.00118 -0.00064 -0.00039 0.00069 -0.00030 0.00339 -0.00475 -0.00391 -0.00455 -0.00463 -0.00267 -0.00163 0.00772 0.00876 0.00345 0.00390 0.00244 0.00313 0.00358 0.00212 0.00337 0.00382 0.00236 0.00016 -0.00093 0.00047 -0.00062 0.00071 -0.00037 -0.00209 0.00018 -0.00046 -0.00052 0.00027 -0.00001 0.00190 -0.00031 0.00033 0.00008 0.00011 0.00178 0.00106 0.00269 0.00027 0.00057 0.00029 -0.00101 0.00010 -0.00018 0.00023 -0.00032 0.00028 0.00139 0.00056 -0.00111 -0.00064 -0.00020 0.00089 -0.00069 0.00390 -0.00672 -0.00361 -0.00423 -0.00436 -0.00332 -0.00280 0.00990 0.01042 0.00245 0.00289 0.00154 0.00183 0.00226 0.00091 0.00210 0.00253 0.00118 0.00092 0.00038 0.00164 0.00110 0.00188 0.00133 2.77374 2.84791 2.38151 2.61618 1.92811 2.90807 2.92159 2.08018 2.08779 2.09071 2.07893 1.76981 1.99551 1.97998 2.24892 1.80678 1.97896 1.97111 1.92364 1.88913 1.89121 1.83230 1.89079 1.83733 1.94729 2.01407 1.93204 2.19443 2.24713 1.84161 -0.44717 3.02278 0.55023 -1.53224 2.68355 -3.00228 0.14476 -0.25040 2.89664 -0.48242 1.56183 -2.49649 -2.56670 -0.52245 1.70241 1.55660 -2.68234 -0.45747 -2.91980 0.21612 -0.79794 2.33797 1.26753 -1.87974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000562 0.000139 0.006394 0.001676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.046935e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 4 4 4 4 5 5 3 5 6 6 11 5 6 7 8 9 10 1.4689 1.507 1.2605 1.3847 1.0202 1.5389 1.545 1.1009 1.1046 1.1063 1.1001 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 1 1 6 5 5 5 6 6 7 1 1 1 4 4 9 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 5 6 11 11 6 7 8 7 8 8 4 9 10 9 10 10 3 4 4 101.3005 114.2734 113.2903 128.8381 103.4884 113.3693 112.9944 110.2106 108.2494 108.3452 105.0013 108.318 105.1917 111.5392 115.4614 110.734 125.7427 128.7002 105.5564 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 3 3 3 1 1 11 11 6 6 6 7 7 7 8 8 8 5 5 7 7 8 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 5 5 5 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 4 9 10 2 4 2 4 1 9 10 1 9 10 1 9 10 2 3 2 3 2 -25.8444 173.5778 31.7329 -87.5483 154.0058 -171.828 8.4549 -14.9144 165.3684 -27.7814 89.3207 -143.1268 -147.1658 -30.0637 97.4888 89.0664 -153.8315 -26.279 -167.3449 12.361 -45.813 133.8929 72.5167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:3.3,5.1/rA:11OO1NCCC3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; 0.000000 3.472315 0.000000 1.419538 2.324929 0.000000 2.405085 2.465751 2.381876 0.000000 1.476749 3.588077 2.325640 1.526373 0.000000 2.333185 1.204997 1.435122 1.520582 2.403481 0.000000 3.255257 2.827719 3.126424 1.107472 2.208027 2.173671 0.000000 3.101864 2.847765 3.165196 1.106683 2.210308 2.168393 1.765328 0.000000 2.080722 4.208528 2.879255 2.209146 1.102129 3.076147 2.409415 3.042907 0.000000 2.034879 4.382207 3.148409 2.227467 1.100610 3.230816 2.961200 2.429416 1.815877 0.000000 1.959722 2.721502 1.019545 3.267234 3.166048 2.148835 4.087025 3.880720 3.781949 3.810859 0.000000 7.3700214 3.5354101 2.4862007 -9.92976 -1.02858 -0.98459 -0.78279 -0.73520 -0.59371 -0.56612 -0.47677 -0.44906 -0.42247 -0.40312 -0.38108 -0.36917 -0.35661 -0.32288 -0.29372 -0.22760 -0.18350 -0.04325 0.01963 0.05711 0.06585 0.09911 0.10501 0.13059 0.16936 0.19803 0.21310 0.23497 0.24069 0.24827 0.28842 0.31154 0.33073 0.33441 0.35632 0.37531 0.41742 0.48474 0.50650 0.54686 0.59506 0.64057 0.70354 0.73938 0.79871 0.81214 0.83750 0.87390 0.88880 0.91728 0.97945 1.03182 1.04199 1.15802 1.25691 1.35036 1.64007 1.65746 22.36347 22.49688 22.61323 31.40533 41.47733 41.52977 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 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 -18.80592 -18.75669 -14.06704 -10.01613 -9.96691 -9.92976 -1.02858 -0.98459 -0.78279 -0.73520 -0.59371 -0.56612 -0.47677 -0.44906 -0.42247 -0.40312 -0.38108 -0.36917 -0.35661 -0.32288 -0.29372 -0.22760 -0.18350 -0.04325 0.01963 0.05711 0.06585 0.09911 0.10501 0.13059 0.16936 0.19803 0.21310 0.23497 0.24069 0.24827 0.28842 0.31154 0.33073 0.33441 0.35632 0.37531 0.41742 0.48474 0.50650 0.54686 0.59506 0.64057 0.70354 0.73938 0.79871 0.81214 0.83750 0.87390 0.88880 0.91728 0.97945 1.03182 1.04199 1.15802 1.25691 1.35036 1.64007 1.65746 22.36347 22.49688 22.61323 31.40533 41.47733 41.52977 0.58055 0.00001 0.00000 0.00000 0.00000 0.00000 -0.09665 0.04822 0.05709 0.04488 0.03046 -0.00441 0.02178 0.02139 0.01904 0.00877 -0.00106 0.01366 0.01248 0.03928 0.00414 -0.00927 -0.00231 -0.00706 -0.06148 -0.00766 -0.00280 0.01627 -0.00247 -0.00569 0.00666 0.00461 0.01044 -0.00910 -0.00203 -0.00323 0.00200 0.01732 0.00700 -0.00478 -0.00686 0.01451 -0.01086 0.01270 -0.00496 -0.00080 -0.01207 -0.01222 -0.00738 -0.01975 -0.01403 0.01030 0.01031 0.00872 0.00675 -0.00947 0.01444 0.00558 0.00339 -0.00674 -0.04343 -0.00323 -0.00973 0.14325 -0.00283 -0.00020 -0.00025 -0.00136 -1.72497 0.14012 0.45930 0.00001 0.00001 0.00003 0.00001 0.00002 -0.12818 0.06398 0.07609 0.05994 0.04080 -0.00580 0.02931 0.02879 0.02550 0.01174 -0.00142 0.01835 0.01684 0.05279 0.00552 -0.01255 -0.00341 -0.00974 -0.08205 -0.00996 -0.00322 0.02104 -0.00305 -0.00756 0.00839 0.00672 0.01370 -0.01273 -0.00268 -0.00412 0.00351 0.02622 0.01071 -0.00734 -0.01011 0.01981 -0.01459 0.01647 -0.00439 0.00016 -0.01805 -0.01745 -0.00908 -0.02935 -0.02060 0.01563 0.01615 0.01273 0.01154 -0.01621 0.02147 0.00948 0.00570 -0.01050 -0.07040 -0.00671 -0.01597 0.24044 0.00060 0.00013 0.00002 0.00087 1.88012 -0.15297 0.00874 -0.00004 0.00001 -0.00024 0.00010 -0.00014 0.36604 -0.18276 -0.22357 -0.17729 -0.12392 0.01485 -0.08879 -0.08725 -0.07394 -0.03562 0.00429 -0.05566 -0.05357 -0.15963 -0.01522 0.03897 0.01842 0.03466 0.22411 0.02139 -0.00212 -0.03950 0.00043 0.01949 -0.01235 -0.03158 -0.03004 0.04814 0.00705 0.00621 -0.02952 -0.15236 -0.06448 0.04384 0.04995 -0.06245 0.03793 -0.02394 -0.05535 -0.03938 0.09366 0.07604 0.00167 0.15149 0.09380 -0.08191 -0.10546 -0.04787 -0.09969 0.15406 -0.10153 -0.08160 -0.04618 0.06809 0.51464 0.10721 0.12948 -2.12161 0.01229 -0.00615 0.00428 0.00371 -0.45877 0.03879 -0.00696 0.00010 0.00110 0.00019 0.00093 -0.00003 0.30174 -0.16431 -0.21636 -0.17685 -0.13647 0.03451 -0.08732 -0.09380 -0.12075 -0.04974 0.01455 -0.08010 -0.03800 -0.18304 -0.02275 0.03913 -0.02881 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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 63 64 65 66 67 68 69 70 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 N 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 1.13251 0.85917 0.96352 0.91118 0.93907 1.02858 1.40516 0.24930 0.26149 0.48730 1.13244 0.85924 0.97474 0.82840 1.07399 1.30357 1.03480 0.19878 0.42938 0.34874 1.15955 0.83069 0.86986 0.73867 0.79968 0.98474 1.19595 0.05745 0.14816 0.45991 1.17419 0.81428 0.72953 0.62803 0.86203 0.90705 0.94438 0.06344 0.16264 0.24723 1.17441 0.81423 0.75340 0.59669 0.93135 0.68293 0.98190 0.09921 0.04888 0.20680 1.17456 0.81413 0.80227 0.22591 0.88624 0.86988 0.74157 0.05112 0.10679 0.15461 0.50408 0.23107 0.50556 0.23572 0.51621 0.25348 0.51519 0.25152 0.49413 0.17735 -2.4782 1.5072 -0.5989 2.9618 -43.6835 -29.3882 -34.7695 -2.8917 1.1511 1.6923 -7.7364 6.5588 1.1776 -2.8917 1.1511 1.6923 -17.0800 -10.9349 -6.0884 3.6715 6.0552 0.5210 -0.0511 2.8656 -3.7361 0.0358 -385.0779 -167.6499 -54.1317 0.5457 28.4852 9.1814 12.8985 18.0206 9.8442 -95.1361 -65.0731 -41.1259 3.6641 7.1205 1.7744 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:3.3,5.1/rA:11OO1NCCC3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; 0.000000 3.602307 0.000000 1.468904 2.354853 0.000000 2.416531 2.532048 2.334963 0.000000 1.506954 3.650619 2.301328 1.538891 0.000000 2.397371 1.260482 1.384700 1.545035 2.421669 0.000000 3.347921 2.825136 3.167491 1.100950 2.219084 2.185069 0.000000 2.945567 2.936934 2.975343 1.104636 2.217323 2.162470 1.788255 0.000000 2.131380 4.062989 2.763822 2.200501 1.106311 2.931653 2.439862 3.101513 0.000000 2.085635 4.571286 3.207804 2.243629 1.100063 3.355369 2.874843 2.485795 1.815428 0.000000 2.093667 2.780082 1.020172 3.329202 3.242241 2.174841 4.152706 3.870019 3.647680 4.072128 0.000000 7.4491882 3.3555380 2.4209207 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= 70 70 70 70 70 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 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= 1081 NPrTT= 5601 LenC2= 1069 LenP2D= 4299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.24D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -321.940190908457 -321.850938877196 0.089252031261 -322.034203876389 -0.183264999193 -322.056335929617 -0.022132053228 -322.062259022119 -0.005923092502 -322.063569724982 -0.001310702864 -322.063608624777 -0.000038899795 -322.063611399383 -0.000002774605 -322.063624842631 -0.000013443249 -322.063624703975 0.000000138657 -322.063624903601 -0.000000199626 -322.063624901834 0.000000001766 -322.063624909947 -0.000000008112 -322.063624910320 -0.000000000373 -322.063624910323 -0.000000000003 -322.063624910322 0.000000000001 -322.063624910 16 3.210528549643e+02 -1.233563035200e+03 3.511936141614e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.75016648e-01 5.92990615e-01 -2.35633535e-01 1 2 3 4 5 6 7 8 9 10 11 8 8 7 6 6 6 1 1 1 1 1 -0.038892548 -0.009565067 -0.003922844 0.076395738 -0.001806786 -0.014593453 0.020228253 0.013166454 -0.005665244 -0.003982375 0.014739487 -0.002190941 -0.009298589 0.002290140 0.003411274 -0.055354434 -0.013898357 0.019455436 0.000245845 -0.004002380 -0.000605830 0.001811738 -0.003979409 0.000261104 -0.000347045 0.005160723 0.000796225 -0.000679619 0.004974055 0.001783271 0.009873036 -0.007078861 0.001271003 0.076395738 0.019465852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -322.075188817023 -322.075501549541 -0.000312732518 -322.075406955969 0.000094593571 -322.075511985494 -0.000105029525 -322.075517020124 -0.000005034630 -322.075553101855 -0.000036081731 -322.075553093201 0.000000008655 -322.075553149531 -0.000000056330 -322.075553159918 -0.000000010387 -322.075553165488 -0.000000005570 -322.075553166325 -0.000000000838 -322.075553166342 -0.000000000017 -322.075553166346 -0.000000000004 -322.075553166 13 3.206890270673e+02 -1.227407580352e+03 3.483767399294e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 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 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 -18.824062 -18.745662 -14.075385 -10.015343 -9.972585 -9.928187 -1.011112 -0.946127 -0.791939 -0.731156 -0.595094 -0.573493 -0.478187 -0.448586 -0.410603 -0.404485 -0.374897 -0.363183 -0.354013 -0.329289 -0.282131 -0.216084 -0.195849 -0.032747 -0.015024 0.044366 0.063986 0.096512 0.097756 0.137073 0.162257 0.182962 0.192058 0.226621 0.243797 0.256930 0.293098 0.303260 0.320591 0.336944 0.351909 0.373340 0.420655 0.477190 0.495456 0.518408 0.608886 0.651718 0.719085 0.772686 0.781773 0.819258 0.838605 0.862947 0.886430 0.919281 0.975893 1.037750 1.085990 1.152457 1.242898 1.325954 1.614765 1.648984 22.365915 22.496617 22.605741 31.393458 41.452265 41.538420 29.118726 29.117798 22.046454 15.958422 15.958881 15.955673 2.315520 2.657487 2.377651 1.628652 1.565110 1.589745 1.569088 1.481854 1.540492 1.641992 1.316648 1.637499 2.105306 2.011220 1.992805 2.365381 2.392111 2.249813 2.874687 2.165432 1.333305 1.278430 1.163643 1.464727 1.639806 1.160079 1.748582 1.430827 1.353357 1.200681 1.661473 1.864610 2.167318 1.351132 2.152361 1.911142 1.850774 2.668575 3.372365 1.981544 2.302132 2.196025 2.598026 2.669080 2.606842 2.758969 2.869096 2.878148 2.940257 2.895401 2.651705 2.560463 2.809661 2.731478 3.139588 3.184404 5.134779 5.135401 57.412079 57.400390 57.380045 80.073883 105.846760 105.845343 3.206890270673D+02 PT197.100S 2017-10-18T18:16:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C H H H H H -0.237274 -0.184082 -0.244656 -0.532790 -0.289799 0.172915 0.264851 0.258721 0.230307 0.233288 0.328519 0.00000 -9.92819 -1.01111 -0.94613 -0.79194 -0.73116 -0.59509 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-0.21959 -0.01299 -0.42296 -0.72541 -0.33551 -0.07595 -0.04805 -0.07981 -0.00373 -0.00269 -0.03455 -0.00083 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 N 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 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 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 N 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 1.13266 0.85902 0.97507 0.92867 0.90290 1.03469 1.37948 0.24808 0.26640 0.47671 1.13254 0.85917 0.97718 0.85166 1.02291 1.30085 1.04777 0.21634 0.45248 0.38065 1.15937 0.83098 0.85009 0.69640 0.80714 0.99927 1.21357 0.07981 0.18580 0.46837 1.17423 0.81427 0.73074 0.63086 0.84970 0.90507 0.94218 0.05745 0.17112 0.23829 1.17445 0.81419 0.75331 0.61654 0.93275 0.67887 0.96478 0.10601 0.04783 0.19628 1.17457 0.81425 0.79565 0.20383 0.87199 0.86245 0.74475 0.04377 0.10786 0.16769 0.50662 0.23739 0.50724 0.23522 0.51330 0.25898 0.51390 0.24913 0.48491 0.17153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C H H H H H -0.203690 -0.241537 -0.290797 -0.513913 -0.285000 0.213172 0.255986 0.257537 0.227717 0.236964 0.343562 0.00000 -1.17274813e+00 3.97386278e-01 3.34761888e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9808 1.0101 0.0851 3.1485 -44.6777 -28.5682 -34.4871 -3.5186 -0.3589 0.0996 -8.7667 7.3428 1.4239 -3.5186 -0.3589 0.0996 -20.8868 -14.5305 -2.0397 3.7825 5.8262 0.2093 0.6848 1.5788 -0.3787 0.3699 -410.5833 -160.6527 -47.9769 -3.0089 10.3073 6.1464 4.4786 5.4442 3.1734 -96.6101 -68.4781 -40.0870 0.5486 3.5961 1.5855 0 -322.0755532 6.304E-9 2.494E-4 -6.5178124,5.459204,1.0586084,-2.6159769,-0.2668305,0.0740231 C01 [X(C3H5N1O2)] -1.1727481 0.3973863 0.0334762 @ 0.000591263 -0.000057842 0.000210154 0.000194686 -0.000111224 0.000008694 -0.000629376 0.000280405 -0.000393954 -0.000368890 0.000500108 0.000064501 -0.000141072 -0.000050809 0.000060749 0.000141786 -0.000550104 -0.000008279 -0.000024299 -0.000103835 0.000010410 -0.000021183 -0.000004663 -0.000067600 -0.000111926 0.000065538 -0.000022909 0.000028254 0.000189338 -0.000017010 0.000340759 -0.000156912 0.000155244 82.0376 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:3.3,5.1/rA:11OO1NCCC3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000192737 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 82.0376 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:3.3,5.1/rA:11OO1NCCC3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1138.inp" -scrdir="/scratch/" chk=000192737-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 000192737 1 2 3 4 5 6 7 8 9 10 11 16 16 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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| 0.000669 0.000262 0.019427 0.006977 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.788478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 236.2662572661 70 164 70 23 23 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 82.0376 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:3.3,5.1/rA:11OO1NCCC3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; 0.000000 3.602307 0.000000 1.468904 2.354853 0.000000 2.416530 2.532048 2.334963 0.000000 1.506954 3.650619 2.301328 1.538891 0.000000 2.397370 1.260482 1.384700 1.545035 2.421670 0.000000 3.347921 2.825136 3.167491 1.100950 2.219084 2.185069 0.000000 2.945566 2.936934 2.975344 1.104637 2.217324 2.162470 1.788255 0.000000 2.131379 4.062989 2.763822 2.200501 1.106311 2.931652 2.439862 3.101514 0.000000 2.085635 4.571286 3.207804 2.243629 1.100063 3.355368 2.874842 2.485795 1.815428 0.000000 2.093667 2.780082 1.020172 3.329202 3.242241 2.174841 4.152705 3.870019 3.647680 4.072128 0.000000 C3H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:3.3,5.1/rA:11OO1NCCC3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; 7.4491896 3.3555375 2.4209206 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= 1081 NPrTT= 5601 LenC2= 1069 LenP2D= 4299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.24D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -321.942071266662 -321.666147186856 0.275924079805 -321.914767217908 -0.248620031051 -322.070741836758 -0.155974618851 -322.071372735746 -0.000630898988 -322.075445806291 -0.004073070545 -322.075528160775 -0.000082354484 -322.075557623886 -0.000029463111 -322.075560285698 -0.000002661812 -322.075563408320 -0.000003122622 -322.075563427217 -0.000000018897 -322.075563437787 -0.000000010570 -322.075563460275 -0.000000022488 -322.075563465590 -0.000000005316 -322.075563465713 -0.000000000123 -322.075563465720 -0.000000000006 -322.075563465723 -0.000000000003 -322.075563466 17 3.206890053613e+02 -1.227407575119e+03 3.483767490255e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013379. IVT= 34228 IEndB= 34228 NGot= 939524096 MDV= 936401014 LenX= 936401014 LenY= 936395673 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= 2485 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= 939523912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3985919. 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= 2485 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= 3.00D-15 2.78D-09 XBig12= 1.03D+02 6.21D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.00D-15 2.78D-09 XBig12= 6.25D+01 1.74D+00. 33 vectors produced by pass 2 Test12= 3.00D-15 2.78D-09 XBig12= 2.64D-01 7.73D-02. 33 vectors produced by pass 3 Test12= 3.00D-15 2.78D-09 XBig12= 1.30D-04 1.55D-03. 21 vectors produced by pass 4 Test12= 3.00D-15 2.78D-09 XBig12= 1.67D-08 2.71D-05. 3 vectors produced by pass 5 Test12= 3.00D-15 2.78D-09 XBig12= 2.34D-12 2.36D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 156 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.193 0.516 44.696 -0.053 -0.349 29.191 116.228 13.816 76.068 1.626 -0.272 44.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT121.300S 2017-10-18T18:16:45.000+02:00 -18.82406 -18.74566 -14.07538 -10.01534 -9.97259 -9.92819 -1.01111 -0.94613 -0.79194 -0.73116 -0.59509 -0.57349 -0.47819 -0.44859 -0.41060 -0.40449 -0.37490 -0.36318 -0.35401 -0.32929 -0.28213 -0.21608 -0.19585 -0.03275 -0.01502 0.04436 0.06399 0.09651 0.09776 0.13707 0.16225 0.18296 0.19204 0.22662 0.24379 0.25693 0.29311 0.30326 0.32057 0.33692 0.35191 0.37335 0.42066 0.47719 0.49545 0.51842 0.60888 0.65172 0.71909 0.77268 0.78177 0.81929 0.83861 0.86296 0.88640 0.91928 0.97590 1.03775 1.08600 1.15246 1.24290 1.32596 1.61477 1.64898 22.36591 22.49661 22.60574 31.39347 41.45227 41.53842 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C H H H H H -0.203684 -0.241503 -0.290763 -0.513979 -0.285064 0.213136 0.256007 0.257569 0.227744 0.236984 0.343555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O N C C C -0.203684 -0.241503 0.052791 -0.000404 0.179663 0.213136 0.00000 -1.19759107e+00 3.16543981e-01 -1.17790700e-03 5.61930592e+01 5.16419311e-01 4.46961763e+01 -5.27064157e-02 -3.48941878e-01 2.91913068e+01 -12.1767 -1.3948 -0.0003 0.0003 0.0012 11.3795 149.7706 216.1659 408.0731 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 149.7542 216.1638 408.0716 433.3619 522.8209 610.7802 664.8153 797.1604 830.1242 906.8912 945.7624 1008.2884 1055.0153 1156.4968 1188.0674 1247.1953 1267.1818 1323.6734 1337.9084 1447.6731 1469.8352 1655.1458 3006.5686 3028.2876 3104.6341 3119.2368 3596.2124 2.9521 3.9627 1.2917 3.1815 2.8302 4.6069 6.0809 1.9890 6.4255 2.3115 4.1232 2.8793 1.7184 1.2120 1.4320 2.0841 1.3700 1.8071 1.3719 1.0916 1.0999 9.6212 1.0653 1.0635 1.0993 1.1040 1.0819 0.0390 0.1091 0.1267 0.3520 0.4558 1.0126 1.5835 0.7447 2.6088 1.1201 2.1730 1.7246 1.1269 0.9551 1.1909 1.9100 1.2961 1.8655 1.4468 1.3479 1.4001 15.5293 5.6734 5.7461 6.2427 6.3286 8.2438 2.6496 3.6981 150.0929 47.3877 23.7342 8.7607 5.9351 20.2697 7.7847 6.8625 25.8750 6.5063 0.6955 2.3795 22.6033 42.1625 9.3488 20.1247 5.1283 11.9005 3.4611 326.0247 51.3817 8.9636 4.2515 21.6445 59.6554 8 8 7 6 6 6 1 1 1 1 1 -0.03 0.02 0.04 -0.01 0.02 0.19 0.00 0.00 -0.21 -0.02 -0.03 -0.19 0.06 0.00 0.16 0.00 0.00 -0.04 0.07 0.15 -0.44 -0.21 -0.30 -0.30 0.38 -0.06 0.23 -0.10 0.03 0.43 -0.04 -0.04 0.08 -0.05 -0.08 0.29 0.02 0.01 0.06 0.04 0.01 -0.29 0.03 0.02 0.07 -0.05 0.06 -0.15 0.01 -0.01 -0.03 -0.01 -0.13 0.27 0.18 0.24 0.16 -0.37 0.34 -0.23 0.12 -0.07 -0.48 0.00 -0.04 0.11 -0.03 0.02 0.04 -0.02 0.07 0.01 0.00 -0.08 0.03 0.03 -0.04 -0.01 0.02 0.03 -0.02 -0.01 -0.03 0.04 0.04 0.04 -0.11 0.08 -0.18 -0.06 -0.02 0.10 -0.03 0.05 0.03 -0.06 0.02 0.02 -0.95 -0.06 0.04 -0.04 -0.03 0.27 -0.02 -0.06 -0.13 0.00 0.11 -0.13 0.04 0.06 0.05 0.01 -0.01 -0.15 -0.02 0.29 -0.27 0.13 0.17 -0.01 0.09 0.04 0.04 0.00 0.11 0.15 -0.01 -0.28 -0.25 0.67 0.00 -0.05 0.03 -0.07 0.00 0.13 -0.01 -0.02 0.11 0.04 0.08 -0.05 0.08 -0.02 -0.01 -0.04 0.00 -0.31 0.17 -0.31 0.38 -0.02 0.65 0.16 0.20 -0.04 0.02 0.00 -0.04 0.10 0.07 0.03 -0.26 -0.03 0.15 -0.01 0.24 0.01 0.08 0.03 0.01 0.06 -0.14 -0.15 0.02 -0.25 0.03 0.07 0.19 -0.08 -0.23 0.02 -0.14 -0.05 -0.45 -0.09 0.02 -0.57 0.11 0.00 -0.07 0.03 -0.20 -0.25 -0.06 -0.13 0.38 0.18 0.02 -0.25 -0.06 0.01 0.14 -0.15 -0.04 -0.11 0.01 0.03 -0.04 0.14 0.07 -0.17 -0.12 -0.05 0.27 0.02 -0.15 -0.25 -0.17 -0.04 -0.42 0.26 -0.02 0.05 -0.20 -0.30 0.09 -0.17 0.16 0.05 0.14 0.05 0.05 0.01 -0.02 -0.02 -0.07 -0.02 -0.10 0.04 -0.08 -0.01 -0.08 -0.08 0.03 -0.06 0.09 -0.38 -0.17 0.29 0.23 0.37 0.06 0.40 0.00 0.01 -0.31 -0.23 0.27 -0.27 -0.14 -0.05 0.08 0.23 0.09 -0.11 0.00 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