Gaussian 09 GINC-KIMIK2065 CBGUSER 000078535 EM64L-G09RevD.01 13-Jun-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 110.0477 0 1 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.1,7.1/rA:11OO1O1NC3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s7;s8;s1;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1281.inp" -scrdir="/scratch/" chk=000078535.chk nprocshared=4 mem=3GB #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 000078535 1 2 3 4 5 6 7 8 9 10 11 16 16 16 14 12 12 12 12 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 4 4 5 6 7 7 8 4 11 5 6 5 6 7 8 8 9 10 1.3775 0.9722 1.2175 1.2176 1.3507 1.3505 1.4748 1.4748 1.3376 1.0769 1.0769 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 4 1 1 5 2 2 4 3 3 4 5 5 8 6 6 7 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 5 6 6 4 7 7 4 8 8 8 9 9 7 10 10 101.0039 123.1323 123.1154 113.7192 130.4258 124.7866 104.7806 130.4301 124.773 104.7903 108.2644 124.4876 127.2453 108.2556 124.4917 127.2503 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 11 11 1 1 6 6 1 1 5 5 2 2 4 4 3 3 4 4 5 5 9 9 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 5 6 2 7 2 7 3 8 3 8 8 9 8 9 7 10 7 10 6 10 6 10 91.1107 -91.1119 1.4541 -177.6044 -176.5126 4.429 -1.4664 177.6182 176.5006 -4.4147 178.3087 -1.1305 -2.5641 177.9968 -178.3246 1.1448 2.5237 -178.0069 0.025 -179.4256 179.4443 -0.0063 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 59 100 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= 1485 NPrTT= 7927 LenC2= 1446 LenP2D= 5707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.46D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00512 0.01592 0.01645 0.01652 0.01956 0.02093 0.02383 0.04289 0.15426 0.15997 0.19731 0.22529 0.22840 0.23540 0.24295 0.24995 0.33321 0.33483 0.36373 0.36409 0.40443 0.51469 0.52672 0.53309 0.58271 0.95590 0.96469 RFO step: Lambda=-9.03424887D-08. 1 2 0.00036149 0.00000022 0.00000982 0.00000982 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.68667 1.88428 2.36021 2.36021 2.70660 2.70662 2.85110 2.85109 2.57493 2.06068 2.06068 1.84691 2.12937 2.12936 1.95363 2.20767 2.25521 1.82019 2.20766 2.25522 1.82019 1.91256 2.12015 2.25037 1.91256 2.12016 2.25037 1.78454 -1.78453 -0.30443 2.85195 -3.05730 0.09908 0.30447 -2.85197 3.05734 -0.09909 3.09816 -0.05725 -0.05878 3.06900 -3.09817 0.05721 0.05882 -3.06898 -0.00003 3.12644 -3.12647 0.00000 0.00022 0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00013 0.00009 0.00009 -0.00001 -0.00001 0.00011 0.00011 -0.00008 0.00003 0.00003 -0.00024 0.00022 0.00022 0.00014 -0.00009 0.00016 -0.00008 -0.00008 0.00016 -0.00008 0.00004 -0.00010 0.00006 0.00004 -0.00010 0.00006 -0.00103 0.00103 0.00092 0.00098 -0.00095 -0.00089 -0.00092 -0.00098 0.00095 0.00089 0.00060 0.00068 0.00054 0.00062 -0.00060 -0.00069 -0.00053 -0.00062 -0.00001 0.00009 -0.00010 0.00000 0.00029 0.00000 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 0.00001 -0.00003 -0.00003 0.00019 -0.00006 -0.00006 0.00006 0.00007 -0.00004 -0.00003 0.00008 -0.00004 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00008 -0.00007 -0.00036 -0.00016 -0.00020 0.00001 0.00026 0.00021 0.00010 0.00004 0.00015 0.00019 -0.00006 -0.00002 -0.00014 -0.00009 -0.00008 -0.00003 0.00009 0.00003 0.00005 -0.00001 0.00051 0.00013 0.00004 0.00004 -0.00005 -0.00005 0.00007 0.00007 -0.00006 0.00000 0.00000 -0.00005 0.00020 0.00021 0.00023 -0.00001 0.00012 -0.00012 -0.00001 0.00012 -0.00011 0.00005 -0.00014 0.00009 0.00005 -0.00014 0.00009 -0.00093 0.00095 0.00056 0.00082 -0.00114 -0.00088 -0.00065 -0.00078 0.00105 0.00093 0.00075 0.00088 0.00048 0.00060 -0.00074 -0.00078 -0.00061 -0.00065 0.00008 0.00012 -0.00005 -0.00001 2.68718 1.88442 2.36026 2.36025 2.70655 2.70657 2.85117 2.85116 2.57487 2.06068 2.06068 1.84686 2.12957 2.12957 1.95385 2.20766 2.25534 1.82007 2.20766 2.25534 1.82007 1.91262 2.12001 2.25046 1.91261 2.12002 2.25046 1.78360 -1.78359 -0.30387 2.85277 -3.05844 0.09820 0.30381 -2.85275 3.05839 -0.09817 3.09892 -0.05638 -0.05829 3.06960 -3.09891 0.05643 0.05821 -3.06963 0.00005 3.12656 -3.12652 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000034 0.001625 0.000361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.000962e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 4 4 5 6 7 7 8 4 11 5 6 5 6 7 8 8 9 10 1.4217 0.9971 1.249 1.249 1.4323 1.4323 1.5087 1.5087 1.3626 1.0905 1.0905 -DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 4 1 1 5 2 2 4 3 3 4 5 5 8 6 6 7 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 5 6 6 4 7 7 4 8 8 8 9 9 7 10 10 105.8201 122.0038 122.0034 111.9345 126.4904 129.2141 104.2892 126.4898 129.2148 104.2891 109.5819 121.4758 128.9367 109.5817 121.476 128.9367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 11 11 1 1 6 6 1 1 5 5 2 2 4 4 3 3 4 4 5 5 9 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 5 6 2 7 2 7 3 8 3 8 8 9 8 9 7 10 7 10 6 10 6 102.2465 -102.2463 -17.4426 163.4047 -175.1705 5.6768 17.4446 -163.4057 175.1726 -5.6777 177.5116 -3.2803 -3.3676 175.8405 -177.5122 3.2781 3.3701 -175.8396 -0.0016 179.1319 -179.1333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.1,7.1/rA:11OO1O1NC3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s7;s8;s1;/rC:;;;;;;;;;;; 0.000000 2.902150 0.000000 2.901724 4.595600 0.000000 1.377538 2.332301 2.332205 0.000000 2.399168 1.217529 3.446333 1.350711 0.000000 2.398776 3.446215 1.217610 1.350483 2.261800 0.000000 3.577848 2.388765 3.442821 2.239597 1.474781 2.280405 0.000000 3.577784 3.442875 2.388736 2.239608 2.280489 1.474832 1.337600 0.000000 4.566945 2.781514 4.458066 3.272839 2.265675 3.332738 1.076909 2.166226 0.000000 4.566770 4.458093 2.781426 3.272787 3.332775 2.265725 2.166234 1.076864 2.641200 0.000000 0.972191 3.186691 3.186334 1.831397 2.743767 2.743401 3.868005 3.868029 4.824039 4.823983 0.000000 3.5247799 2.3507394 1.4192597 -10.04160 -9.95032 -9.94971 -1.09374 -1.01112 -1.00815 -0.91386 -0.75743 -0.67029 -0.59853 -0.59699 -0.50295 -0.47661 -0.45394 -0.42808 -0.40295 -0.39673 -0.39065 -0.38648 -0.30615 -0.29255 -0.26977 -0.25977 -0.23989 -0.14679 -0.01590 0.00248 0.00740 0.04981 0.11566 0.12231 0.13667 0.15029 0.15452 0.22136 0.22613 0.25355 0.28718 0.29788 0.30508 0.33298 0.34552 0.35544 0.37214 0.39254 0.40023 0.42723 0.45165 0.47166 0.52500 0.55308 0.57889 0.62018 0.67702 0.68972 0.71443 0.73558 0.73996 0.76635 0.77166 0.77550 0.82135 0.84984 0.88040 0.89856 0.97324 0.99708 1.13355 1.31812 1.32975 1.58184 1.64395 1.67515 22.25125 22.41407 22.47951 22.67275 31.41243 41.42922 41.51189 41.51687 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 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 -18.85152 -18.78842 -18.78838 -14.11769 -10.04164 -10.04160 -9.95032 -9.94971 -1.09374 -1.01112 -1.00815 -0.91386 -0.75743 -0.67029 -0.59853 -0.59699 -0.50295 -0.47661 -0.45394 -0.42808 -0.40295 -0.39673 -0.39065 -0.38648 -0.30615 -0.29255 -0.26977 -0.25977 -0.23989 -0.14679 -0.01590 0.00248 0.00740 0.04981 0.11566 0.12231 0.13667 0.15029 0.15452 0.22136 0.22613 0.25355 0.28718 0.29788 0.30508 0.33298 0.34552 0.35544 0.37214 0.39254 0.40023 0.42723 0.45165 0.47166 0.52500 0.55308 0.57889 0.62018 0.67702 0.68972 0.71443 0.73558 0.73996 0.76635 0.77166 0.77550 0.82135 0.84984 0.88040 0.89856 0.97324 0.99708 1.13355 1.31812 1.32975 1.58184 1.64395 1.67515 22.25125 22.41407 22.47951 22.67275 31.41243 41.42922 41.51189 41.51687 0.58055 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09325 0.00073 0.05890 0.05685 -0.03666 0.00001 0.01660 -0.00001 -0.03283 -0.01253 -0.00242 0.00000 -0.01875 -0.04550 -0.00001 0.00008 0.00000 -0.00024 0.02262 0.00510 0.00000 0.00000 -0.05788 -0.00003 0.02304 0.00147 -0.00001 -0.01531 0.00084 0.00001 -0.00522 -0.00001 0.00828 -0.00310 0.01172 0.00027 -0.00001 0.00002 0.00000 -0.00388 0.00000 -0.00069 -0.00001 -0.00396 0.00000 -0.00001 0.02559 0.00288 -0.00784 0.00000 0.00290 0.00001 -0.01288 0.00514 -0.00005 -0.00002 0.02507 0.00008 0.05191 -0.00002 0.00240 0.00001 0.00004 -0.01882 -0.00205 0.00000 0.00137 0.11060 0.00007 0.09166 -0.00088 0.00000 -0.00065 0.00000 -0.00028 -1.65187 -0.00218 -0.51635 0.45929 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.12369 0.00098 0.07870 0.07567 -0.04892 0.00001 0.02212 -0.00001 -0.04405 -0.01670 -0.00308 0.00001 -0.02515 -0.06111 -0.00002 0.00011 0.00000 -0.00029 0.03042 0.00691 0.00000 0.00000 -0.07728 -0.00004 0.03075 0.00229 -0.00001 -0.02115 0.00038 0.00002 -0.00648 -0.00001 0.01136 -0.00249 0.01707 -0.00053 -0.00001 0.00003 0.00001 -0.00791 0.00000 -0.00041 -0.00002 -0.00587 0.00000 -0.00002 0.03382 0.00647 -0.00925 0.00000 0.00511 0.00001 -0.01796 0.00880 -0.00008 -0.00002 0.03514 0.00011 0.07778 -0.00003 0.00456 0.00002 0.00007 -0.03080 -0.00326 0.00000 0.00086 0.18714 0.00011 0.15557 0.00017 0.00000 0.00012 0.00000 0.00015 1.80033 0.00238 0.56431 0.00880 0.00016 0.00015 -0.00001 -0.00004 -0.00006 -0.00006 0.00000 0.35266 -0.00292 -0.23539 -0.22182 0.14390 -0.00002 -0.06119 0.00002 0.13312 0.04621 0.00575 -0.00002 0.07414 0.18373 0.00005 -0.00032 0.00000 0.00015 -0.09195 -0.02187 -0.00001 0.00000 0.20816 0.00011 -0.08204 -0.01152 0.00005 0.07329 0.01695 -0.00002 0.00497 0.00001 -0.03749 -0.03533 -0.08479 0.02730 0.00008 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0.03752 0.05601 -0.06411 -0.07551 -0.10007 0.09542 -0.06014 0.00912 -0.06998 0.10178 -0.09440 -0.01004 -0.09363 -0.07960 -0.00957 -0.00707 -0.17745 -0.07965 0.00597 0.01355 0.02478 -0.03335 -0.05038 0.01051 0.02656 0.01251 0.03460 -0.05515 -0.06258 -0.03361 0.00818 0.05964 0.05504 -0.04867 0.15194 0.10471 -0.22864 0.06341 -0.10214 -1.01605 -1.14608 -0.32195 0.00429 -0.03047 -0.02418 0.03090 -0.01195 0.01012 -0.00767 -0.00602 0.00089 -0.00191 -0.00062 0.00040 0.00010 0.00037 -0.00153 0.00128 0.00057 0.00194 -0.00060 -0.00325 0.00981 -0.00904 0.01133 -0.01527 -0.00836 0.01363 -0.01319 -0.03132 0.02367 -0.07762 -0.09168 0.09821 -0.00245 -0.06469 0.01223 0.00313 0.00380 -0.01348 0.04087 0.07017 -0.00162 0.13293 0.01452 -0.07645 0.20110 -0.01592 -0.75907 -0.19705 -0.42875 0.82300 -0.38161 -0.01005 -0.20303 0.60004 -0.57220 -0.21441 -2.31647 -1.69792 0.34968 -0.14391 -1.39503 -1.94866 1.62886 0.91830 -0.37537 0.32981 -0.35207 -0.26132 -1.99733 1.12629 0.84833 -1.03556 -0.78181 -0.52665 -0.13249 0.69369 -0.49777 0.15182 -0.23025 -0.16822 0.87426 -0.84658 1.35781 2.73774 3.72442 1.55735 -0.02312 0.15165 -0.54142 -0.11175 0.02843 -0.03499 0.03365 0.08425 -0.03227 0.02034 -0.05896 0.00000 0.00001 0.00003 0.00009 0.00008 -0.00042 -0.00043 -0.00018 0.00268 -0.00304 0.00548 0.01565 0.06689 -0.03581 0.07061 0.10849 -0.07236 0.02840 -0.15330 0.18444 0.07195 0.00353 0.08718 -0.01598 0.02329 0.00042 -0.00701 0.02353 -0.04628 0.00192 0.03523 0.00095 -0.02104 0.03751 -0.05611 -0.06405 -0.07558 0.09945 0.09599 0.06013 0.00916 -0.07012 0.10168 -0.09429 0.00978 0.09410 0.07958 -0.00922 0.00663 -0.17650 0.08147 0.00586 -0.01374 -0.02467 -0.03335 -0.05040 0.01045 -0.02670 0.01256 -0.03460 -0.05518 -0.06232 0.03419 -0.00836 0.05986 -0.05466 -0.04865 -0.15183 0.10417 0.22888 -0.06292 -0.10230 -1.01597 1.14483 -0.32691 0.00419 0.03041 -0.02413 0.03090 0.01196 0.01013 0.00766 -0.00603 0.00089 0.00190 -0.00064 0.00040 0.00037 0.00008 -0.00153 -0.00016 0.00139 0.00194 0.00061 -0.00324 -0.01005 -0.00880 0.01133 -0.01527 0.00835 0.01364 0.01319 -0.03130 0.02364 -0.07771 0.09155 0.09840 -0.00263 0.06435 -0.01233 -0.00316 0.00385 -0.01342 0.04104 -0.07003 0.00157 0.13294 -0.01433 -0.07623 0.20114 0.01535 -0.75875 -0.19757 0.42395 0.82528 0.38242 -0.01120 -0.20497 0.59908 -0.56972 0.21248 2.31925 1.69635 0.35759 0.13948 -1.37097 1.96559 1.62587 -0.92064 0.37648 0.33056 -0.35180 -0.25845 1.99712 1.12877 -0.84544 -1.03827 -0.77522 0.53353 0.13092 0.69065 0.50306 0.15190 0.22990 -0.16654 -0.87503 0.84116 1.36030 2.73745 -3.71815 1.57374 -0.02247 -0.15199 -0.54152 -0.11172 -0.02846 -0.03503 -0.03365 0.08432 -0.03223 -0.02081 -0.05881 0.00024 0.00006 0.00006 0.00004 -0.00007 -0.00012 -0.00011 0.00000 0.08642 -0.00082 -0.06684 -0.07980 0.08727 -0.00002 -0.19306 0.00005 -0.09493 0.05037 -0.04290 -0.00001 -0.05196 -0.11872 -0.00002 0.00023 0.00000 -0.00612 0.11919 0.01116 -0.00002 0.00000 -0.13634 0.00001 -0.02839 0.12543 -0.00002 0.01045 -0.04853 0.00010 -0.04192 -0.00012 0.07228 -0.02623 -0.03382 0.12437 0.00015 -0.00007 -0.00007 0.04995 -0.00017 -0.04033 0.00017 -0.05450 -0.00001 0.00005 -0.13486 -0.11499 0.14775 -0.00031 -0.04652 -0.00003 -0.46182 0.00182 -0.00018 -0.00047 0.50498 0.00154 0.76747 -0.00015 -0.26318 0.00007 0.00167 -0.85356 0.10740 -0.00006 0.00777 -0.39778 -0.00027 -0.44264 0.00751 0.00000 0.00121 0.00000 -0.00147 -0.02503 -0.00006 -0.01530 0.00062 -0.00018 -0.00018 -0.00025 -0.00001 -0.00001 0.00063 0.00000 0.00367 0.00013 0.00989 -0.01618 0.02507 0.00000 -0.10279 0.00003 -0.05482 0.04438 -0.02207 0.00000 -0.01579 -0.07566 -0.00004 0.00014 0.00002 0.00010 0.12229 -0.00651 -0.00004 0.00002 -0.80662 -0.00025 0.06997 1.26970 -0.00021 0.01493 -0.42750 0.00071 -0.27409 -0.00040 0.17795 0.35792 -0.18837 0.32613 0.00032 0.00010 0.00060 -0.09126 -0.00035 -0.39870 0.00194 0.19740 -0.00021 0.00017 -0.07143 0.17119 0.25686 -0.00021 -0.68120 -0.00078 -0.17578 -0.10079 0.00150 -0.00010 0.02288 -0.00019 -2.03527 0.00052 -0.69724 -0.00098 -0.00076 0.48153 -0.13925 0.00087 0.36023 0.25516 0.00026 0.20739 -0.01753 0.00000 -0.02712 0.00001 0.01914 -0.01999 0.00000 -0.00070 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13249 0.85917 0.96840 0.93864 1.41075 0.87624 1.11575 0.50563 0.21477 0.30274 1.13250 0.85914 0.98168 0.83194 1.08059 1.33316 0.97256 0.21155 0.41129 0.33704 1.13250 0.85914 0.98168 0.83197 1.08048 1.33323 0.97255 0.21155 0.41138 0.33707 1.15910 0.83096 0.84223 0.61136 1.03631 0.86091 1.22539 0.02994 0.07316 0.42450 1.17438 0.81416 0.79800 0.16261 0.87831 0.92428 0.76449 0.04798 0.12225 0.15418 1.17438 0.81416 0.79799 0.16261 0.87836 0.92429 0.76451 0.04794 0.12227 0.15421 1.17439 0.81410 0.76721 0.51499 0.95599 0.92733 0.74447 0.02064 0.13114 0.21966 1.17439 0.81410 0.76722 0.51501 0.95597 0.92737 0.74441 0.02062 0.13120 0.21962 0.51211 0.20334 0.51213 0.20329 0.49306 0.13341 0.0013 -2.2057 -2.0708 3.0254 -59.4724 -38.8054 -41.9802 -0.0021 0.0006 -4.6363 -12.7197 7.9473 4.7725 -0.0021 0.0006 -4.6363 0.0098 -7.3963 -0.1937 -0.0024 -10.5998 -0.5984 -0.0007 8.0990 -10.4442 0.0034 -622.9868 -339.6774 -40.6898 -0.0134 -0.0007 0.0021 -20.9545 0.0025 -2.3652 -139.9134 -89.6470 -65.3452 0.6568 0.0021 -0.0004 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.1,7.1/rA:11OO1O1NC3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s7;s8;s1;/rC:;;;;;;;;;;; 0.000000 2.954328 0.000000 2.954323 4.724913 0.000000 1.421725 2.395614 2.395616 0.000000 2.496213 1.248971 3.574410 1.432271 0.000000 2.496217 3.574415 1.248969 1.432282 2.373906 0.000000 3.676113 2.493769 3.557670 2.322581 1.508735 2.347539 0.000000 3.676116 3.557673 2.493771 2.322585 2.347543 1.508732 1.362595 0.000000 4.664456 2.868494 4.598099 3.358415 2.276721 3.416409 1.090463 2.216616 0.000000 4.664461 4.598101 2.868503 3.358421 3.416414 2.276720 2.216616 1.090463 2.733223 0.000000 0.997119 3.327646 3.327628 1.946405 2.984170 2.984173 4.189338 4.189336 5.156006 5.156003 0.000000 3.2973194 2.2126057 1.3321252 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= 85 85 85 85 85 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 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= 1485 NPrTT= 7927 LenC2= 1440 LenP2D= 5641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.00D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -433.838017642284 -433.628717170058 0.209300472226 -433.889452087559 -0.260734917501 -434.041790074727 -0.152337987168 -434.041862695612 -0.000072620885 -434.042277849510 -0.000415153899 -434.042290132693 -0.000012283182 -434.042291461263 -0.000001328570 -434.042292015196 -0.000000553933 -434.042319731872 -0.000027716676 -434.042319651273 0.000000080599 -434.042319786262 -0.000000134989 -434.042319798337 -0.000000012075 -434.042319812950 -0.000000014613 -434.042319813851 -0.000000000902 -434.042319813915 -0.000000000063 -434.042319813919 -0.000000000005 -434.042319814 17 4.332363343471e+02 -1.736947752590e+03 5.101985132802e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 402653184 MDV= 395611982 LenX= 395611982 LenY= 395604145 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.16451953e-04 -8.67779513e-01 -8.14707290e-01 1 2 3 4 5 6 7 8 9 10 11 8 8 8 7 6 6 6 6 1 1 1 0.000015810 0.024358502 0.015045051 0.051962581 0.028684541 0.000520577 -0.051885706 0.028653632 0.000493528 0.000099924 0.039930933 0.003233547 0.016931604 -0.045667354 -0.000714388 -0.017155246 -0.045783189 -0.000617758 0.005987820 -0.020828698 0.001422242 -0.005937706 -0.020742688 0.001369501 0.009311079 -0.003941007 0.000142995 -0.009327162 -0.003966189 0.000139806 -0.000002999 0.019301518 -0.021035102 0.051962581 0.022145403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -434.065283512550 -434.065329006636 -0.000045494086 -434.065325552781 0.000003453855 -434.065330427690 -0.000004874909 -434.065330516953 -0.000000089263 -434.065330623036 -0.000000106083 -434.065330623083 -0.000000000047 -434.065330623100 -0.000000000017 -434.065330623101 -0.000000000001 -434.065330623100 0.000000000001 -434.065330623 10 4.322678163558e+02 -1.713557892238e+03 4.992892333348e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 402653184 MDV= 395611982 LenX= 395611982 LenY= 395604145 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.845189 -18.793921 -18.793920 -14.111213 -10.048642 -10.048620 -9.966098 -9.965613 -1.048263 -0.992891 -0.987663 -0.875761 -0.747411 -0.650053 -0.579519 -0.575531 -0.489522 -0.463855 -0.441390 -0.426422 -0.403358 -0.390153 -0.387308 -0.375527 -0.295554 -0.292978 -0.266952 -0.258929 -0.239986 -0.154632 -0.041503 -0.008663 -0.008134 0.049815 0.100546 0.105069 0.117068 0.136144 0.138778 0.202300 0.224315 0.233084 0.293333 0.294534 0.299207 0.305333 0.322901 0.355014 0.360957 0.371302 0.373397 0.426693 0.429739 0.451841 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5.120857 57.412490 57.411204 57.381673 57.390910 80.073881 105.851891 105.842706 105.844207 4.322678163558D+02 PT280S 2017-06-13T09:42:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C H H H -0.324587 -0.151461 -0.151565 -0.093855 0.159360 0.159287 -0.269925 -0.269905 0.284548 0.284580 0.373524 0.00000 -10.04862 -9.96610 -9.96561 -1.04826 -0.99289 -0.98766 -0.87576 -0.74741 -0.65005 -0.57952 -0.57553 -0.48952 -0.46386 -0.44139 -0.42642 -0.40336 -0.39015 -0.38731 -0.37553 -0.29555 -0.29298 -0.26695 -0.25893 -0.23999 -0.15463 -0.04150 -0.00866 -0.00813 0.04981 0.10055 0.10507 0.11707 0.13614 0.13878 0.20230 0.22432 0.23308 0.29333 0.29453 0.29921 0.30533 0.32290 0.35501 0.36096 0.37130 0.37340 0.42669 0.42974 0.45184 0.50552 0.52860 0.59047 0.59156 0.66489 0.68087 0.71014 0.72395 0.72518 0.75693 0.76635 0.80076 0.82952 0.85092 0.87137 0.87847 0.92097 0.97775 1.12175 1.29821 1.33176 1.55718 1.64716 1.64864 22.23673 22.40325 22.45431 22.63767 31.41096 41.41406 41.50122 41.50620 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 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 -18.84519 -18.79392 -18.79392 -14.11121 -10.04864 -10.04862 -9.96610 -9.96561 -1.04826 -0.99289 -0.98766 -0.87576 -0.74741 -0.65005 -0.57952 -0.57553 -0.48952 -0.46386 -0.44139 -0.42642 -0.40336 -0.39015 -0.38731 -0.37553 -0.29555 -0.29298 -0.26695 -0.25893 -0.23999 -0.15463 -0.04150 -0.00866 -0.00813 0.04981 0.10055 0.10507 0.11707 0.13614 0.13878 0.20230 0.22432 0.23308 0.29333 0.29453 0.29921 0.30533 0.32290 0.35501 0.36096 0.37130 0.37340 0.42669 0.42974 0.45184 0.50552 0.52860 0.59047 0.59156 0.66489 0.68087 0.71014 0.72395 0.72518 0.75693 0.76635 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13255 0.85917 0.96902 0.94267 1.40257 0.84269 1.12655 0.52250 0.19026 0.35886 1.13258 0.85908 0.98600 0.84682 1.07575 1.30449 0.97635 0.23157 0.40666 0.34753 1.13258 0.85908 0.98600 0.84682 1.07570 1.30453 0.97635 0.23152 0.40670 0.34753 1.15936 0.83087 0.84117 0.70117 0.99202 0.81947 1.20024 0.09082 0.09389 0.44274 1.17457 0.81418 0.79998 0.22682 0.84913 0.89474 0.73888 0.03893 0.10409 0.16286 1.17457 0.81418 0.79998 0.22682 0.84915 0.89472 0.73888 0.03893 0.10409 0.16286 1.17446 0.81415 0.76727 0.53348 0.94155 0.91092 0.73757 0.01418 0.12106 0.22277 1.17446 0.81415 0.76727 0.53348 0.94153 0.91094 0.73757 0.01414 0.12109 0.22277 0.50587 0.21707 0.50587 0.21707 0.47798 0.14074 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C H H H -0.346845 -0.166817 -0.166814 -0.171736 0.195813 0.195817 -0.237408 -0.237409 0.277061 0.277061 0.381277 0.00000 7.85328240e-05 -8.95104457e-01 -6.39849456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -2.2751 -1.6263 2.7966 -59.2221 -35.9000 -43.4017 -0.0037 0.0015 -4.8342 -13.0475 10.2746 2.7729 -0.0037 0.0015 -4.8342 0.0085 3.2114 5.4728 -0.0038 -11.3673 2.8306 -0.0003 7.6012 -9.4310 0.0028 -658.7957 -330.9998 -44.0303 -0.0314 0.0177 -0.0178 -27.3121 0.0116 2.2347 -146.6407 -95.1122 -71.4843 1.8324 0.0088 -0.0038 0 -434.0653306 4.454E-9 5.61E-5 -9.7005089,7.6389186,2.0615903,-0.0027323,0.0011485,-3.5940794 C01 [X(C4H3N1O3)] 0.0000785 -0.8951045 -0.6398495 @ 0.000000376 0.000188766 0.000070667 0.000011945 0.000017531 -0.000017159 -0.000013178 0.000017434 -0.000014446 -0.000003173 -0.000217476 -0.000000303 0.000027729 -0.000019408 0.000008979 -0.000023659 -0.000017357 -0.000000019 -0.000068940 -0.000008732 -0.000010343 0.000069017 -0.000008734 -0.000005712 0.000011250 0.000009123 0.000001734 -0.000011250 0.000009189 0.000002329 -0.000000117 0.000029663 -0.000035725 110.0477 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.1,7.1/rA:11OO1O1NC3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s7;s8;s1;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000078535 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H3NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.0477 0 1 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.1,7.1/rA:11OO1O1NC3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s7;s8;s1;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12876.inp" -scrdir="/scratch/" chk=000078535-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 000078535 1 2 3 4 5 6 7 8 9 10 11 16 16 16 14 12 12 12 12 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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| 0.000197 0.000054 0.001544 0.000493 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.264859e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 347.9355305834 86 204 86 29 29 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 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.1,7.1/rA:11OO1O1NC3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s7;s8;s1;/rC:;;;;;;;;;;; 0.000000 2.954328 0.000000 2.954323 4.724912 0.000000 1.421725 2.395614 2.395615 0.000000 2.496213 1.248971 3.574410 1.432272 0.000000 2.496217 3.574415 1.248969 1.432282 2.373906 0.000000 3.676113 2.493768 3.557669 2.322581 1.508735 2.347539 0.000000 3.676117 3.557673 2.493771 2.322585 2.347543 1.508733 1.362594 0.000000 4.664456 2.868494 4.598098 3.358416 2.276720 3.416409 1.090463 2.216615 0.000000 4.664461 4.598100 2.868502 3.358421 3.416414 2.276720 2.216616 1.090463 2.733223 0.000000 0.997119 3.327646 3.327627 1.946404 2.984171 2.984172 4.189337 4.189335 5.156006 5.156002 0.000000 C4H3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.1,7.1/rA:11OO1O1NC3C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s7;s8;s1;/rC:;;;;;;;;;;; 3.2973192 2.2126061 1.3321253 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= 1485 NPrTT= 7927 LenC2= 1440 LenP2D= 5641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.00D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -433.853925823376 -433.512932132691 0.340993690685 -433.819330352516 -0.306398219825 -434.063611538412 -0.244281185895 -434.064491897405 -0.000880358993 -434.065220403146 -0.000728505741 -434.065281700030 -0.000061296884 -434.065290168702 -0.000008468672 -434.065333549179 -0.000043380477 -434.065333131268 0.000000417911 -434.065333630287 -0.000000499019 -434.065333662675 -0.000000032388 -434.065333670907 -0.000000008232 -434.065333674671 -0.000000003765 -434.065333675093 -0.000000000421 -434.065333675107 -0.000000000015 -434.065333675106 0.000000000001 -434.065333675 17 4.322677970667e+02 -1.713557878742e+03 4.992892174165e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948279. IVT= 41932 IEndB= 41932 NGot= 939524096 MDV= 932482754 LenX= 932482754 LenY= 932474917 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= 3741 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= 939523896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7924544. 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= 3741 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= 4.59D-15 2.78D-09 XBig12= 3.97D+02 1.57D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.59D-15 2.78D-09 XBig12= 1.53D+02 3.29D+00. 33 vectors produced by pass 2 Test12= 4.59D-15 2.78D-09 XBig12= 1.77D+00 2.43D-01. 33 vectors produced by pass 3 Test12= 4.59D-15 2.78D-09 XBig12= 2.85D-03 1.10D-02. 31 vectors produced by pass 4 Test12= 4.59D-15 2.78D-09 XBig12= 6.10D-07 1.43D-04. 6 vectors produced by pass 5 Test12= 4.59D-15 2.78D-09 XBig12= 2.02D-11 6.62D-07. 2 vectors produced by pass 6 Test12= 4.59D-15 2.78D-09 XBig12= 2.82D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 171 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.354 0.000 59.912 0.000 1.597 26.310 262.608 0.000 97.935 0.001 1.462 38.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT164.700S 2017-06-13T09:42:49.000+02:00 -18.84519 -18.79392 -18.79392 -14.11122 -10.04864 -10.04862 -9.96610 -9.96561 -1.04826 -0.99289 -0.98766 -0.87576 -0.74741 -0.65005 -0.57952 -0.57553 -0.48952 -0.46386 -0.44139 -0.42642 -0.40336 -0.39015 -0.38731 -0.37553 -0.29556 -0.29298 -0.26695 -0.25893 -0.23999 -0.15463 -0.04150 -0.00866 -0.00813 0.04982 0.10054 0.10507 0.11707 0.13614 0.13877 0.20229 0.22431 0.23308 0.29333 0.29453 0.29921 0.30532 0.32289 0.35501 0.36096 0.37130 0.37339 0.42672 0.42974 0.45184 0.50552 0.52860 0.59047 0.59156 0.66488 0.68086 0.71014 0.72394 0.72518 0.75693 0.76635 0.80075 0.82952 0.85091 0.87138 0.87847 0.92097 0.97773 1.12175 1.29821 1.33175 1.55718 1.64716 1.64863 22.23673 22.40325 22.45431 22.63767 31.41096 41.41406 41.50122 41.50620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C H H H -0.346843 -0.166804 -0.166801 -0.171730 0.195791 0.195793 -0.237406 -0.237407 0.277062 0.277062 0.381283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N C C C C 0.034440 -0.166804 -0.166801 -0.171730 0.195791 0.195793 0.039656 0.039655 0.00000 2.08105807e-05 -8.72015639e-01 6.70954089e-01 8.53541785e+01 5.76422116e-05 5.99115820e+01 1.82440074e-04 1.59692575e+00 2.63096446e+01 -8.9203 -6.5931 -5.1246 0.0000 0.0003 0.0004 136.1098 182.4088 223.9762 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 136.1098 182.4088 223.9762 271.6479 290.8367 338.6847 555.0220 571.2519 586.3017 662.6534 695.4115 736.0882 806.9748 936.1278 1000.9267 1013.0892 1098.9449 1101.6354 1249.1171 1287.4603 1387.2672 1579.5221 1646.0717 1690.5913 3201.2838 3228.6077 3480.6511 11.9174 6.3678 1.1165 9.2982 4.0905 12.2636 4.1949 4.6439 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