Gaussian 09 GINC-KIMIK2032 CBGUSER 000100851 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.1066 0 1 AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,6.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19703.inp" -scrdir="/scratch/" chk=000100851.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 000100851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 4 5 5 5 7 7 7 4 7 6 15 6 5 6 8 9 10 11 12 13 14 1.8185 1.807 1.3595 0.981 1.2242 1.5236 1.5143 1.0956 1.0961 1.0938 1.0967 1.0938 1.0931 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 6 1 1 1 5 5 6 4 4 4 9 9 10 2 2 3 1 1 1 12 12 13 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 15 5 6 8 6 8 8 9 10 11 10 11 11 3 4 4 12 13 14 13 14 14 98.2582 111.8503 110.0174 108.4843 107.7963 111.6684 110.732 108.0233 112.0909 112.538 109.9291 108.9723 106.539 106.4458 122.7539 112.2352 125.0108 108.6138 111.1872 111.0343 108.0193 107.5785 110.275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 7 7 7 4 4 4 15 15 1 1 1 6 6 6 8 8 8 1 1 5 5 8 8 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 6 8 12 13 14 3 4 9 10 11 9 10 11 9 10 11 2 3 2 3 2 3 57.5781 179.9992 -63.2614 165.6418 46.9155 -76.2622 -0.0109 179.9269 52.8993 -70.3523 171.1903 -67.6203 169.1282 50.6707 171.9578 48.7062 -69.7512 149.0512 -31.0127 -89.5369 90.3992 32.4578 -147.6061 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 70 100 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9486 LenC2= 1893 LenP2D= 6667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.08D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00391 0.00427 0.00884 0.02181 0.04401 0.04591 0.05242 0.05588 0.05677 0.08454 0.09631 0.10077 0.12175 0.15029 0.15557 0.16009 0.16182 0.16433 0.16971 0.17428 0.18850 0.21612 0.23968 0.25326 0.26556 0.29223 0.30389 0.33422 0.34009 0.34189 0.34334 0.34423 0.34516 0.34971 0.36239 0.47125 0.51010 0.87558 RFO step: Lambda=-6.24684432D-07. 1 2 3 0.00224757 0.00000266 0.00000000 0.00000239 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3.63016 3.55953 2.66451 1.88194 2.36114 2.89699 2.86913 2.08379 2.08417 2.08325 2.08804 2.08143 2.07870 2.08176 1.74672 1.89799 1.89801 1.87952 1.84947 1.95952 1.95913 1.91313 1.93426 1.92328 1.92516 1.90343 1.87703 1.89972 2.12632 1.93724 2.21957 1.85175 1.91440 1.92674 1.92368 1.91661 1.92925 2.70647 -1.44926 0.59698 3.03490 0.95740 -1.17264 0.03617 -3.09502 1.07270 -1.03578 -3.13374 -1.00532 -3.11380 1.07143 3.11331 1.00483 -1.09313 1.41892 -1.71158 -2.77543 0.37726 -0.58551 2.56718 0.00015 0.00012 0.00015 0.00001 -0.00020 0.00000 -0.00007 -0.00007 0.00005 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00019 0.00012 -0.00007 -0.00008 0.00004 0.00017 0.00000 -0.00007 0.00003 0.00002 0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00005 -0.00004 -0.00002 -0.00014 0.00001 -0.00002 0.00005 0.00011 0.00000 0.00010 0.00000 -0.00005 0.00006 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00005 -0.00004 0.00002 0.00004 -0.00015 -0.00002 0.00003 -0.00001 -0.00004 -0.00004 -0.00011 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00005 -0.00008 -0.00010 0.00004 -0.00001 -0.00005 0.00002 0.00011 -0.00004 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00003 -0.00005 0.00002 -0.00002 -0.00006 0.00004 0.00001 -0.00002 0.00005 0.00244 0.00235 0.00248 0.00043 0.00046 0.00041 -0.00007 0.00015 -0.00008 -0.00007 -0.00008 -0.00003 -0.00002 -0.00004 -0.00014 -0.00013 -0.00015 -0.00035 -0.00011 -0.00048 -0.00024 -0.00041 -0.00017 0.00108 0.00093 0.00049 0.00001 -0.00021 0.00010 -0.00016 -0.00022 0.00015 -0.00001 0.00004 0.00003 -0.00004 -0.00012 -0.00016 0.00051 -0.00089 -0.00039 0.00006 0.00078 0.00041 -0.00006 0.00002 0.00005 0.00027 -0.00036 -0.00023 0.00025 -0.00025 0.00035 -0.00010 -0.00027 -0.00104 -0.00001 -0.00027 0.00053 0.00099 -0.00022 -0.00004 -0.00027 0.00070 0.00172 0.00118 0.00046 0.00048 -0.00155 -0.00114 -0.00165 -0.00096 -0.00055 -0.00106 -0.00179 -0.00138 -0.00189 -0.00001 0.00001 -0.00089 -0.00088 0.00016 0.00018 0.00093 0.00091 0.00052 0.00000 -0.00025 0.00006 -0.00028 -0.00023 0.00013 -0.00002 0.00003 0.00001 -0.00006 -0.00011 -0.00020 0.00043 -0.00098 -0.00036 0.00005 0.00073 0.00043 0.00004 -0.00001 0.00002 0.00030 -0.00034 -0.00023 0.00026 -0.00022 0.00029 -0.00008 -0.00029 -0.00110 0.00003 -0.00026 0.00051 0.00104 0.00222 0.00231 0.00221 0.00113 0.00219 0.00159 0.00039 0.00063 -0.00163 -0.00121 -0.00174 -0.00099 -0.00057 -0.00109 -0.00193 -0.00151 -0.00204 -0.00036 -0.00011 -0.00137 -0.00112 -0.00025 0.00000 3.63109 3.56044 2.66503 1.88194 2.36089 2.89705 2.86885 2.08356 2.08429 2.08323 2.08807 2.08144 2.07864 2.08165 1.74651 1.89842 1.89703 1.87917 1.84952 1.96025 1.95956 1.91317 1.93425 1.92330 1.92546 1.90309 1.87679 1.89997 2.12610 1.93754 2.21950 1.85146 1.91330 1.92677 1.92342 1.91712 1.93029 2.70869 -1.44695 0.59919 3.03603 0.95959 -1.17105 0.03656 -3.09439 1.07108 -1.03699 -3.13547 -1.00630 -3.11437 1.07033 3.11138 1.00332 -1.09517 1.41856 -1.71168 -2.77680 0.37614 -0.58576 2.56719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000069 0.007155 0.002248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.425475e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 4 5 5 5 7 7 7 4 7 6 15 6 5 6 8 9 10 11 12 13 14 1.921 1.8836 1.41 0.9959 1.2495 1.533 1.5183 1.1027 1.1029 1.1024 1.1049 1.1014 1.1 1.1016 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 6 1 1 1 5 5 6 4 4 4 9 9 10 2 2 3 1 1 1 12 12 13 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 15 5 6 8 6 8 8 9 10 11 10 11 11 3 4 4 12 13 14 13 14 14 100.0794 108.7469 108.7482 107.6888 105.9667 112.2721 112.2496 109.6141 110.8251 110.1956 110.3038 109.0583 107.5457 108.8457 121.829 110.9958 127.1721 106.0977 109.6868 110.3943 110.2186 109.8135 110.538 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 7 7 7 4 4 4 15 15 1 1 1 6 6 6 8 8 8 1 1 5 5 8 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 5 6 8 12 13 14 3 4 9 10 11 9 10 11 9 10 11 2 3 2 3 2 155.0693 -83.0364 34.2043 173.8869 54.8552 -67.1872 2.0722 -177.3315 61.4615 -59.3459 -179.5499 -57.6004 -178.4078 61.3883 178.3797 57.5724 -62.6316 81.2981 -98.0661 -159.0205 21.6153 -33.5471 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,6.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.881826 0.000000 2.969456 2.268916 0.000000 1.818510 2.387351 2.432884 0.000000 2.743204 3.205399 3.279340 1.523598 0.000000 2.710376 1.359531 1.224217 1.514280 2.513593 0.000000 1.806963 5.079418 4.632670 2.741542 3.043015 4.115917 0.000000 2.392745 2.462248 3.222780 1.095615 2.168769 2.126043 2.903362 0.000000 2.898673 3.774182 3.227578 2.186066 1.096096 2.854518 3.348462 3.088972 0.000000 3.059444 4.078916 4.287679 2.189801 1.093784 3.471773 2.674540 2.477172 1.782509 0.000000 3.716700 2.948454 3.552889 2.159411 1.096655 2.690502 4.072334 2.569820 1.757397 1.754479 0.000000 2.392325 5.986612 5.357587 3.710927 4.112914 4.977569 1.093796 3.836102 4.311594 3.737420 5.157864 0.000000 2.426487 4.960433 5.002785 2.799866 3.157380 4.250550 1.093136 2.545851 3.771578 2.628473 4.022370 1.769481 0.000000 2.424087 5.454694 4.942866 3.075762 2.823049 4.463588 1.092618 3.420503 2.920587 2.274648 3.851671 1.764107 1.793468 0.000000 4.594349 0.980954 2.389935 3.259638 4.037439 1.950208 5.944064 3.415610 4.455422 4.977840 3.715963 6.810848 5.888274 6.320783 0.000000 3.9846212 1.3821349 1.1919336 -9.91326 -9.90152 -7.67646 -5.70006 -5.69472 -5.68435 -1.04409 -0.95651 -0.77298 -0.69476 -0.62937 -0.59686 -0.52568 -0.46851 -0.42654 -0.42169 -0.40692 -0.38811 -0.37606 -0.35498 -0.35318 -0.33734 -0.32711 -0.28633 -0.27190 -0.23795 -0.18566 -0.05231 0.01908 0.03438 0.05714 0.09038 0.10422 0.12417 0.13686 0.14613 0.16661 0.16863 0.18372 0.19185 0.23028 0.24184 0.25447 0.25792 0.28139 0.29017 0.32393 0.34549 0.35212 0.39665 0.41499 0.43147 0.46972 0.49914 0.52233 0.56973 0.59207 0.61872 0.63515 0.68820 0.72418 0.77892 0.80261 0.82754 0.85562 0.88533 0.92113 1.00137 1.01384 1.05407 1.06748 1.08818 1.10769 1.16030 1.19067 1.26482 1.58305 1.67888 5.14952 5.15872 5.24269 7.38795 22.37869 22.54808 22.58001 22.63182 41.44471 41.52431 191.63115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07296 -18.82049 -18.76937 -10.04446 -9.94615 -9.91326 -9.90152 -7.67646 -5.70006 -5.69472 -5.68435 -1.04409 -0.95651 -0.77298 -0.69476 -0.62937 -0.59686 -0.52568 -0.46851 -0.42654 -0.42169 -0.40692 -0.38811 -0.37606 -0.35498 -0.35318 -0.33734 -0.32711 -0.28633 -0.27190 -0.23795 -0.18566 -0.05231 0.01908 0.03438 0.05714 0.09038 0.10422 0.12417 0.13686 0.14613 0.16661 0.16863 0.18372 0.19185 0.23028 0.24184 0.25447 0.25792 0.28139 0.29017 0.32393 0.34549 0.35212 0.39665 0.41499 0.43147 0.46972 0.49914 0.52233 0.56973 0.59207 0.61872 0.63515 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74103 1.22738 0.97718 1.00894 1.07435 0.85766 1.78819 1.79585 1.81281 0.21244 0.21175 0.20880 0.57080 0.66340 0.88299 0.26284 0.50129 0.93177 1.13229 0.85944 0.95249 0.86467 1.01664 1.23082 1.22958 0.20378 0.45250 0.45684 1.13250 0.85918 0.97781 0.83678 1.29623 1.04790 1.04871 0.42154 0.26316 0.31758 1.17424 0.81411 0.71479 0.74279 0.84433 0.87123 0.94587 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2.919640 1.533021 0.000000 2.787075 1.410000 1.249463 1.518276 2.533698 0.000000 1.883620 3.249715 4.587612 2.916298 4.237400 3.498006 0.000000 2.464049 2.502418 3.285406 1.102692 2.201417 2.155246 2.798931 0.000000 3.007398 4.146644 2.756263 2.183738 1.102893 2.781607 4.694601 3.113761 0.000000 2.977652 4.559023 3.995762 2.175394 1.102410 3.485113 4.362419 2.532542 1.796023 0.000000 3.817509 3.952130 3.025871 2.178671 1.104941 2.804082 5.041024 2.567189 1.781017 1.795312 0.000000 2.431407 4.155685 5.390418 3.879969 5.101300 4.407505 1.101445 3.869660 5.425086 5.151053 5.991351 0.000000 2.480733 2.490522 4.205969 3.017408 4.506963 3.123733 1.099999 2.881645 4.954576 4.860666 5.164485 1.805722 0.000000 2.491546 3.710727 5.176546 3.147746 4.364813 3.989228 1.101620 2.668152 5.026783 4.301882 5.076300 1.802585 1.809369 0.000000 4.133644 0.995877 2.392224 3.277268 4.475120 1.970393 4.050531 3.468237 4.729209 5.383621 4.591651 4.843938 3.175327 4.604229 0.000000 2.7031951 1.7135678 1.2352798 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9486 LenC2= 1894 LenP2D= 6658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.68D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -705.050329636276 -705.025260985040 0.025068651235 -705.187121572102 -0.161860587062 -705.059022473249 0.128099098853 -705.246696133622 -0.187673660374 -705.266080067383 -0.019383933760 -705.266306369500 -0.000226302117 -705.266348540478 -0.000042170979 -705.266350606985 -0.000002066506 -705.266423213764 -0.000072606779 -705.266423361853 -0.000000148090 -705.266423333002 0.000000028851 -705.266423367720 -0.000000034718 -705.266423369469 -0.000000001749 -705.266423369556 -0.000000000087 -705.266423369562 -0.000000000005 -705.266423369560 0.000000000002 -705.266423370 17 7.033195493404e+02 -2.430409754354e+03 6.394108922499e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96608737e-01 1.17655830e+00 4.11274965e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.001948721 -0.043339950 -0.004308024 -0.005452103 0.023598564 0.019842688 -0.012246843 -0.030735732 -0.024117126 -0.006659296 0.013519863 0.005739119 -0.010806830 0.014325417 -0.006188958 0.022324760 0.006744812 0.003379250 0.018546235 0.009058791 0.001580600 -0.001333688 0.005435442 0.004462356 0.001458841 -0.004963038 -0.003368562 0.005318924 0.000276576 0.001960364 -0.004556108 0.006217411 0.000819054 0.002150017 -0.005147003 0.001361076 0.000823705 0.005000948 0.005347813 0.002532597 0.005134920 -0.003244133 -0.010151489 -0.005127021 -0.003265516 0.043339950 0.012123231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.282303743558 -705.282485349707 -0.000181606150 -705.282485771643 -0.000000421935 -705.282486019891 -0.000000248249 -705.282486545885 -0.000000525994 -705.282597373826 -0.000110827940 -705.282597460506 -0.000000086680 -705.282597422536 0.000000037970 -705.282597472552 -0.000000050016 -705.282597476108 -0.000000003555 -705.282597476355 -0.000000000247 -705.282597476364 -0.000000000009 -705.282597476369 -0.000000000006 -705.282597476 13 7.027686304006e+02 -2.418031636624e+03 6.336121863048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.087289 -18.816986 -18.772252 -10.043283 -9.956188 -9.919114 -9.899507 -7.687608 -5.711288 -5.706588 -5.696048 -1.020852 -0.941615 -0.754414 -0.686227 -0.620806 -0.580033 -0.521000 -0.462448 -0.421811 -0.417414 -0.386873 -0.382456 -0.374273 -0.357195 -0.347022 -0.328863 -0.317799 -0.282466 -0.278969 -0.241842 -0.196702 -0.070212 0.003234 0.023573 0.033740 0.096612 0.104586 0.124431 0.143651 0.152836 0.166622 0.171587 0.175301 0.179358 0.213046 0.219210 0.250696 0.256702 0.264795 0.275395 0.304098 0.324410 0.365634 0.382683 0.399171 0.422015 0.471869 0.481022 0.527685 0.565350 0.599989 0.619102 0.654760 0.672415 0.727489 0.773819 0.791034 0.808859 0.869313 0.888085 0.904418 0.968184 1.014573 1.045981 1.075191 1.083475 1.103522 1.155434 1.168641 1.254042 1.562536 1.669896 5.136058 5.151160 5.222025 7.381780 22.367561 22.520221 22.570976 22.630148 41.443345 41.520473 191.615228 121.096370 29.116348 29.117148 15.958014 15.957778 15.956591 15.956827 18.393612 17.453653 17.460857 17.474625 2.509148 2.856351 1.629186 1.642607 1.583088 1.908863 1.847492 1.368505 1.593345 1.981774 1.331168 1.102885 1.312204 1.719839 1.491270 1.450501 1.587316 2.256958 1.942361 2.407644 1.919988 2.332597 1.842078 2.151982 1.623110 1.351999 1.163173 2.033428 1.404811 0.931967 1.213339 1.236010 1.301825 1.121340 1.202664 1.795726 1.340625 1.532406 1.534835 1.551429 1.356354 1.664620 1.794417 2.341189 2.003559 1.376389 2.227696 3.328175 2.664216 2.590305 2.615577 2.705552 2.722866 2.578220 2.487900 2.651994 2.968598 2.665330 2.736955 2.970386 3.095966 2.867024 3.064732 2.716884 2.638403 2.620648 2.624281 2.719747 2.584407 2.738667 4.877331 5.196712 13.863036 13.862153 13.876271 29.701868 57.406148 57.396250 57.398824 57.378306 105.854914 105.843055 495.154242 7.027686304006D+02 PT889.300S 2017-07-25T04:04:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.270536 -0.399078 -0.201377 -0.520997 -0.669478 0.217539 -0.898232 0.294156 0.253343 0.246025 0.236942 0.264218 0.254801 0.266536 0.385066 0.00000 -9.91911 -9.89951 -7.68761 -5.71129 -5.70659 -5.69605 -1.02085 -0.94161 -0.75441 -0.68623 -0.62081 -0.58003 -0.52100 -0.46245 -0.42181 -0.41741 -0.38687 -0.38246 -0.37427 -0.35719 -0.34702 -0.32886 -0.31780 -0.28247 -0.27897 -0.24184 -0.19670 -0.07021 0.00323 0.02357 0.03374 0.09661 0.10459 0.12443 0.14365 0.15284 0.16662 0.17159 0.17530 0.17936 0.21305 0.21921 0.25070 0.25670 0.26479 0.27539 0.30410 0.32441 0.36563 0.38268 0.39917 0.42201 0.47187 0.48102 0.52769 0.56535 0.59999 0.61910 0.65476 0.67241 0.72749 0.77382 0.79103 0.80886 0.86931 0.88809 0.90442 0.96818 1.01457 1.04598 1.07519 1.08348 1.10352 1.15543 1.16864 1.25404 1.56254 1.66990 5.13606 5.15116 5.22202 7.38178 22.36756 22.52022 22.57098 22.63015 41.44335 41.52047 191.61523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08729 -18.81699 -18.77225 -10.04328 -9.95619 -9.91911 -9.89951 -7.68761 -5.71129 -5.70659 -5.69605 -1.02085 -0.94161 -0.75441 -0.68623 -0.62081 -0.58003 -0.52100 -0.46245 -0.42181 -0.41741 -0.38687 -0.38246 -0.37427 -0.35719 -0.34702 -0.32886 -0.31780 -0.28247 -0.27897 -0.24184 -0.19670 -0.07021 0.00323 0.02357 0.03374 0.09661 0.10459 0.12443 0.14365 0.15284 0.16662 0.17159 0.17530 0.17936 0.21305 0.21921 0.25070 0.25670 0.26479 0.27539 0.30410 0.32441 0.36563 0.38268 0.39917 0.42201 0.47187 0.48102 0.52769 0.56535 0.59999 0.61910 0.65476 0.67241 0.72749 0.77382 0.79103 0.80886 0.86931 0.88809 0.90442 0.96818 1.01457 1.04598 1.07519 1.08348 1.10352 1.15543 1.16864 1.25404 1.56254 1.66990 5.13606 5.15116 5.22202 7.38178 22.36756 22.52022 22.57098 22.63015 41.44335 41.52047 191.61523 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 -0.00011 0.00171 0.00005 0.00045 0.00006 0.01595 0.01580 -0.00005 0.02002 -0.01142 -0.00258 -0.00579 0.00384 0.00053 0.00068 -0.00090 -0.00015 0.00321 0.00263 0.00431 -0.00550 -0.00819 0.00042 -0.00002 0.00482 -0.00691 -0.01025 -0.00464 -0.00403 -0.00218 -0.00249 0.00059 -0.00036 -0.00119 -0.00143 -0.00161 -0.00095 -0.00023 -0.00076 -0.00195 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74108 1.22730 0.97824 1.00834 1.07878 0.87519 1.79678 1.80382 1.79350 0.21201 0.21068 0.21192 0.66768 0.76135 0.63325 0.59379 0.74099 0.48530 1.13238 0.85937 0.95422 0.89118 1.17178 1.20698 1.06193 0.40027 0.45158 0.29774 1.13255 0.85915 0.97946 0.84811 1.08518 1.07082 1.21623 0.27408 0.36490 0.39173 1.17438 0.81410 0.71543 0.74647 0.81567 0.85443 0.92957 0.11491 0.16829 0.13357 1.17423 0.81437 0.72393 0.69621 0.93520 0.91279 0.86664 0.20296 0.19519 0.13977 1.17472 0.81397 0.81168 0.20995 0.86167 0.77304 0.77657 0.08924 0.17039 0.05610 1.17427 0.81438 0.72283 0.82309 0.93744 0.94730 0.80967 0.22707 0.24063 0.14668 0.50788 0.20191 0.50608 0.24478 0.50815 0.25645 0.50748 0.26688 0.50565 0.24249 0.50396 0.20421 0.50796 0.23570 0.47244 0.14953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.179986 -0.427431 -0.222209 -0.466812 -0.661285 0.262672 -0.843369 0.290215 0.249132 0.235399 0.225643 0.251861 0.291828 0.256340 0.378030 0.00000 3.87112669e-01 3.93562072e-01 9.13683077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9839 1.0003 2.3224 2.7133 -50.7956 -47.2899 -48.7892 -0.0578 -1.1816 -4.0406 -1.8374 1.6684 0.1690 -0.0578 -1.1816 -4.0406 -64.7502 -22.7185 21.9010 -24.5745 -13.1979 28.1659 -30.0652 -11.2099 8.7204 2.9970 -743.6500 -245.2821 -382.0867 11.1134 -3.2159 28.8150 70.6317 -19.1640 65.3107 -153.0424 -181.7603 -101.6720 15.9606 -2.1217 18.2465 0 -705.2825975 8.55E-9 1.008E-4 -1.3660337,1.2403984,0.1256353,-0.0429768,-0.8785271,-3.0040976 C01 [X(C4H8O2S1)] 0.3871127 0.3935621 0.9136831 @ 0.000042032 -0.000173319 -0.000210303 -0.000064769 -0.000044552 0.000083093 0.000154968 0.000076917 0.000102732 -0.000258092 0.000249807 0.000060373 0.000144227 -0.000009218 0.000074017 0.000017173 -0.000004127 -0.000149318 0.000099661 0.000176572 0.000251677 -0.000018995 -0.000069388 -0.000032654 -0.000003304 -0.000013345 -0.000060333 0.000003634 -0.000019140 -0.000028655 -0.000044416 -0.000002065 -0.000034073 -0.000039697 -0.000058397 -0.000001880 -0.000049605 -0.000087273 -0.000075528 -0.000000260 -0.000015883 -0.000043777 0.000017443 -0.000006590 0.000064628 112.1066 AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,6.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000100851 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.1066 0 1 AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,6.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20634.inp" -scrdir="/scratch/" chk=000100851-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 000100851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000358 0.000119 0.046665 0.011556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.840898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 376.3682487297 94 212 94 32 32 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,6.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.339270 0.000000 3.607492 2.325402 0.000000 1.920996 2.413987 2.481679 0.000000 2.816635 3.743828 2.919639 1.533021 0.000000 2.787076 1.410000 1.249462 1.518276 2.533698 0.000000 1.883620 3.249714 4.587611 2.916298 4.237400 3.498007 0.000000 2.464048 2.502418 3.285406 1.102692 2.201417 2.155246 2.798930 0.000000 3.007398 4.146644 2.756263 2.183737 1.102893 2.781607 4.694600 3.113760 0.000000 2.977652 4.559023 3.995762 2.175394 1.102410 3.485113 4.362419 2.532542 1.796023 0.000000 3.817509 3.952130 3.025871 2.178670 1.104941 2.804081 5.041024 2.567189 1.781017 1.795312 0.000000 2.431406 4.155684 5.390418 3.879969 5.101300 4.407505 1.101445 3.869660 5.425085 5.151053 5.991350 0.000000 2.480732 2.490522 4.205969 3.017408 4.506962 3.123734 1.099998 2.881644 4.954576 4.860666 5.164485 1.805722 0.000000 2.491545 3.710727 5.176546 3.147747 4.364813 3.989229 1.101619 2.668152 5.026783 4.301882 5.076301 1.802584 1.809368 0.000000 4.133644 0.995877 2.392225 3.277268 4.475120 1.970393 4.050531 3.468236 4.729209 5.383621 4.591651 4.843938 3.175327 4.604229 0.000000 C4H8O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,6.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;; 2.7031956 1.7135680 1.2352799 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9486 LenC2= 1894 LenP2D= 6658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.68D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -705.061598889385 -704.999142407098 0.062456482286 -705.182164392293 -0.183021985195 -705.083187849867 0.098976542426 -705.266889836747 -0.183701986879 -705.282209758484 -0.015319921738 -705.282445670512 -0.000235912028 -705.282473975390 -0.000028304878 -705.282476723449 -0.000002748058 -705.282568523177 -0.000091799728 -705.282568663038 -0.000000139861 -705.282568568278 0.000000094760 -705.282568684802 -0.000000116524 -705.282568686972 -0.000000002170 -705.282568687155 -0.000000000183 -705.282568687175 -0.000000000021 -705.282568687166 0.000000000010 -705.282568687 17 7.027687772161e+02 -2.418032050235e+03 6.336124556015e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932269. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10920374. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.13D-15 2.08D-09 XBig12= 1.26D+02 6.50D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.13D-15 2.08D-09 XBig12= 5.84D+01 2.16D+00. 45 vectors produced by pass 2 Test12= 4.13D-15 2.08D-09 XBig12= 2.57D-01 8.41D-02. 45 vectors produced by pass 3 Test12= 4.13D-15 2.08D-09 XBig12= 1.08D-04 1.20D-03. 25 vectors produced by pass 4 Test12= 4.13D-15 2.08D-09 XBig12= 1.32D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 4.13D-15 2.08D-09 XBig12= 6.12D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 208 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.476 -5.939 67.482 1.085 -3.136 51.770 146.323 -13.727 107.238 6.391 -16.324 94.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT234.600S 2017-07-25T04:06:04.000+02:00 -88.08727 -18.81699 -18.77225 -10.04329 -9.95619 -9.91911 -9.89951 -7.68759 -5.71127 -5.70657 -5.69603 -1.02085 -0.94162 -0.75441 -0.68622 -0.62081 -0.58003 -0.52100 -0.46245 -0.42181 -0.41742 -0.38687 -0.38245 -0.37427 -0.35720 -0.34702 -0.32886 -0.31779 -0.28246 -0.27897 -0.24184 -0.19668 -0.07021 0.00324 0.02358 0.03374 0.09662 0.10459 0.12443 0.14365 0.15283 0.16663 0.17158 0.17530 0.17935 0.21304 0.21920 0.25069 0.25669 0.26479 0.27539 0.30409 0.32442 0.36562 0.38268 0.39918 0.42201 0.47188 0.48102 0.52771 0.56539 0.59999 0.61914 0.65477 0.67243 0.72750 0.77382 0.79104 0.80884 0.86933 0.88808 0.90441 0.96818 1.01457 1.04598 1.07519 1.08347 1.10352 1.15543 1.16864 1.25406 1.56252 1.66990 5.13608 5.15116 5.22203 7.38180 22.36756 22.52022 22.57097 22.63014 41.44334 41.52047 191.61525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.180028 -0.427419 -0.222192 -0.466839 -0.661300 0.262678 -0.843373 0.290221 0.249130 0.235397 0.225648 0.251849 0.291816 0.256324 0.378031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O O C C C C 0.180028 -0.049388 -0.222192 -0.176618 0.048875 0.262678 -0.043383 0.00000 4.54122508e-01 -5.02983774e-01 8.24671222e-01 8.24756786e+01 -5.93909610e+00 6.74815503e+01 1.08505148e+00 -3.13636784e+00 5.17699191e+01 -11.9331 -10.8368 -0.0014 -0.0006 0.0022 7.1668 64.5837 84.5477 133.8632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.5416 84.5123 133.8425 165.0857 203.0288 218.0326 260.1978 292.7078 446.5802 551.1848 582.0966 634.6260 659.6405 720.1413 797.0130 968.0738 978.7930 998.4060 1025.8099 1075.6985 1123.1751 1200.1732 1245.4387 1333.3074 1347.3746 1399.3478 1443.1136 1463.8877 1467.9176 1471.8699 1662.9585 3000.1833 3006.6663 3057.8122 3095.5406 3116.0469 3124.4100 3138.1516 3512.5971 6.1816 3.8746 1.0781 3.3698 1.1977 3.2012 3.6203 3.6315 4.7307 2.5485 4.2979 1.4919 7.0960 4.8637 3.2454 1.1837 1.2064 1.8642 2.2677 1.5143 2.3423 1.2148 1.4775 1.6190 1.3098 1.2039 1.0530 1.0415 1.0529 1.0497 8.3521 1.0362 1.0287 1.0867 1.0984 1.1010 1.1044 1.1042 1.0639 0.0152 0.0163 0.0114 0.0541 0.0291 0.0897 0.1444 0.1833 0.5559 0.4562 0.8580 0.3540 1.8192 1.4861 1.2146 0.6536 0.6810 1.0949 1.4060 1.0324 1.7410 1.0310 1.3503 1.6957 1.4010 1.3889 1.2921 1.3149 1.3367 1.3399 13.6085 5.4953 5.4790 5.9866 6.2016 6.2985 6.3523 6.4066 7.7344 0.7617 2.6835 0.2030 1.1009 1.2313 2.4382 1.9457 1.7460 22.9256 28.9289 13.0233 118.2870 2.1268 21.5726 2.2908 16.8885 5.4206 41.7372 179.2410 18.6374 38.1656 7.6230 1.9992 25.0517 7.0973 23.5464 10.4134 16.0602 14.7026 8.7583 252.8651 18.2321 26.2537 4.6702 17.3607 14.8803 15.7906 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