Gaussian 09 GINC-KIMIK2021 CBGUSER 000177856 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 233.0770609999999 0 1 AuxInfo=1/0/N:14,12,13,11,16,9,15,10,7,8,6,2,3,4,5,1/E:(13,14)/CRV:5.3,7.3,9.2,10.2,15.1,16.4/rA:30P4OOOO1NN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s2;s9s10;s9;s10;s12s13;s6s7s10;s7s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s6;s3;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24309.inp" -scrdir="/scratch/" chk=000177856.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 000177856 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 4 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 3 4 5 9 10 26 28 29 8 15 27 15 16 16 11 12 17 11 13 15 18 19 14 20 21 14 22 23 24 25 30 1.6067 1.6068 1.4825 1.8219 1.4361 0.9727 0.9808 0.9808 1.3415 1.3544 1.0133 1.3061 1.3656 1.3347 1.5344 1.529 1.0974 1.5427 1.5413 1.5353 1.0974 1.0977 1.5243 1.0959 1.097 1.5302 1.0975 1.0976 1.096 1.0967 1.0797 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|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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 3 3 4 4 5 10 1 1 8 8 15 15 6 1 1 1 11 11 12 2 2 2 11 11 13 9 9 9 10 10 18 9 9 9 14 14 20 10 10 10 14 14 22 12 12 12 13 13 24 6 6 7 7 7 8 1 1 1 1 1 1 2 3 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 4 5 9 5 9 9 26 28 29 15 27 27 16 16 11 12 17 12 17 17 11 13 15 13 15 15 10 18 19 18 19 19 14 20 21 20 21 21 14 22 23 22 23 23 13 24 25 24 25 25 7 10 10 8 30 30 104.2874 116.7492 101.9419 116.7389 101.9422 113.1321 107.9264 119.2815 119.2714 110.8331 119.269 129.8977 102.0134 100.9326 110.7107 110.7744 106.4679 111.0518 108.923 108.7694 107.5856 106.6498 108.5252 110.8645 112.1258 110.8533 112.4639 108.7515 109.0837 109.8356 110.2857 106.2144 112.0367 109.8653 109.5829 109.4578 109.462 106.2689 112.2699 110.421 110.1066 108.6158 108.3254 106.9299 111.7039 109.5582 109.5277 109.4307 109.82 106.6699 110.4213 121.9625 127.6161 115.7995 123.137 121.0634 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|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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 5 9 3 5 9 3 3 3 4 4 4 5 5 5 26 26 26 15 27 8 8 27 27 16 16 15 15 6 6 1 1 1 12 12 12 17 17 17 1 1 1 11 11 11 17 17 17 2 2 2 13 13 13 15 15 15 2 2 2 11 11 11 15 15 15 2 2 11 11 13 13 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 8 8 15 15 15 15 15 15 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 28 28 28 29 29 29 11 12 17 11 12 17 11 12 17 11 13 15 16 16 7 10 7 10 6 10 8 30 7 30 10 18 19 10 18 19 10 18 19 14 20 21 14 20 21 14 20 21 9 18 19 9 18 19 9 18 19 14 22 23 14 22 23 14 22 23 6 7 6 7 6 7 13 24 25 13 24 25 13 24 25 12 24 25 12 24 25 12 24 25 -75.6698 54.7424 178.5401 75.68 -54.7383 -178.5302 170.1483 -66.1989 51.8998 62.5369 -173.8103 -55.7115 -63.6512 60.0016 178.1004 58.7067 177.703 -62.8203 0.005 -179.8709 0.0136 -179.9683 179.8725 -0.1094 -0.0249 179.9558 0.0303 -179.9915 -0.0222 179.9991 177.7477 -60.3729 55.0618 54.2546 176.134 -68.4313 -65.509 56.3704 171.8051 -178.2401 59.8657 -56.538 -54.7835 -176.6776 66.9186 65.0716 -56.8225 -173.2262 63.0859 -58.176 -174.9073 -53.1754 -174.4372 68.8315 -177.6618 61.0763 -55.6549 -64.0331 174.5976 56.7454 52.805 -68.5644 173.5834 178.011 56.6417 -61.2105 -176.8272 3.1942 64.4736 -115.505 -60.0191 120.0023 54.8803 176.3049 -67.0155 177.0073 -61.5681 55.1115 -66.8912 54.5334 171.213 -54.0029 -175.5013 67.7244 68.3951 -53.1033 -169.8775 -175.803 62.6986 -54.0757 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|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|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|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-06 180 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7489 LenP2D= 24585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.35D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00507 0.00532 0.00663 0.00720 0.00864 0.01418 0.01688 0.01913 0.02054 0.02264 0.02366 0.03249 0.03737 0.03950 0.04203 0.04455 0.04734 0.04865 0.05016 0.05128 0.05456 0.05574 0.05840 0.06632 0.06770 0.07195 0.07346 0.07571 0.07762 0.07867 0.07883 0.08183 0.08644 0.08851 0.10124 0.12022 0.12283 0.13831 0.14164 0.14512 0.15717 0.16005 0.16047 0.16093 0.16219 0.16768 0.17592 0.19887 0.21581 0.23288 0.24246 0.25424 0.26842 0.27569 0.27736 0.28923 0.28981 0.29268 0.30046 0.33101 0.33937 0.33952 0.33962 0.33997 0.34013 0.34046 0.34111 0.34139 0.34494 0.36162 0.38242 0.40466 0.45436 0.46198 0.49555 0.50765 0.51224 0.51413 0.52969 0.54575 0.56222 0.66102 0.70775 RFO step: Lambda=-6.95773691D-07. 1 2 3 0.00153208 0.00000330 0.00000000 0.00000301 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.28239 3.28242 3.01989 3.52104 2.77867 1.89125 1.87253 1.87235 2.65002 2.60073 1.92386 2.56674 2.62638 2.57280 2.91767 2.92633 2.08908 2.94688 2.93538 2.86108 2.08625 2.09575 2.92281 2.08742 2.09625 2.91689 2.09831 2.08728 2.08980 2.08858 2.05232 1.84581 1.97880 1.76116 1.97733 1.76370 2.10455 1.86858 1.98762 1.98937 1.93831 2.07335 2.27152 1.81799 1.77090 1.91615 1.92518 1.84582 1.96269 1.89357 1.91652 1.89332 1.88197 1.87505 1.93255 1.92132 1.95723 1.90865 1.92489 1.92118 1.89952 1.92109 1.88835 1.91681 1.91672 1.91361 1.92117 1.92043 1.87468 1.92867 1.91143 1.89511 1.91629 1.92801 1.88361 1.95170 1.91282 1.91348 1.91489 1.89236 1.87699 1.89707 2.24583 2.14016 2.00050 2.16138 2.12131 -1.73015 0.44665 2.72208 1.70727 -0.47044 -2.74682 2.98299 -1.12785 0.94343 1.08707 -3.02377 -0.95249 -1.10668 1.06566 3.13694 1.90858 -2.28084 -0.16793 0.00111 3.13977 -0.00153 -3.12650 -3.13976 0.01846 0.00122 3.12740 -0.00055 3.13985 -0.00034 -3.14077 -3.13372 -1.04546 1.03689 0.99902 3.08729 -1.11355 -1.12434 0.96393 3.04627 -3.12719 1.04094 -1.01502 -0.98181 -3.09687 1.13035 1.12843 -0.98663 -3.04259 1.06542 -1.03840 -3.10513 -0.99650 -3.10032 1.11613 3.11254 1.00872 -1.05802 -1.06960 3.10042 1.04755 0.99922 -1.11395 3.11637 -3.13038 1.03963 -1.01323 -3.02148 0.13881 1.20328 -1.91962 -0.95659 2.20370 0.96634 3.09373 -1.13306 3.07873 -1.07707 0.97932 -1.14171 0.98568 3.04207 -0.98801 -3.11421 1.12369 1.12226 -1.00393 -3.04922 -3.08554 1.07144 -0.97384 -0.00009 0.00001 -0.00016 -0.00007 0.00002 0.00004 0.00005 0.00007 -0.00012 -0.00006 -0.00001 -0.00028 0.00005 -0.00010 -0.00002 -0.00005 0.00003 0.00002 -0.00008 0.00006 0.00001 0.00002 0.00001 0.00001 0.00002 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00008 0.00002 0.00005 -0.00010 -0.00008 -0.00005 -0.00006 0.00003 -0.00002 0.00000 -0.00005 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00005 0.00001 0.00000 0.00007 -0.00008 0.00000 0.00002 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00007 0.00004 -0.00002 -0.00001 0.00004 0.00004 -0.00003 -0.00010 -0.00008 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00007 0.00008 0.00001 -0.00006 -0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00021 0.00029 0.00036 0.00015 -0.00001 -0.00018 0.00006 0.00006 0.00002 -0.00017 -0.00003 -0.00021 -0.00005 -0.00018 -0.00010 -0.00010 -0.00006 0.00002 0.00001 -0.00002 -0.00005 -0.00004 -0.00004 -0.00005 -0.00007 -0.00007 -0.00009 0.00002 -0.00004 -0.00004 -0.00001 -0.00007 0.00012 0.00001 0.00013 -0.00005 -0.00016 -0.00007 -0.00020 -0.00028 -0.00004 0.00005 -0.00001 0.00004 0.00001 0.00002 0.00002 -0.00020 -0.00006 0.00013 0.00009 -0.00012 0.00001 0.00002 -0.00001 0.00001 0.00009 0.00011 -0.00004 -0.00015 0.00009 -0.00003 0.00002 -0.00001 0.00006 -0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00006 0.00011 0.00005 -0.00007 -0.00005 0.00008 0.00007 -0.00008 0.00003 -0.00005 0.00002 -0.00004 -0.00002 0.00006 0.00181 0.00200 0.00188 -0.00188 -0.00207 -0.00191 0.00004 -0.00001 -0.00001 0.00012 0.00007 0.00007 0.00010 0.00004 0.00005 -0.00105 -0.00113 -0.00101 0.00041 -0.00030 -0.00037 -0.00030 0.00044 0.00051 0.00016 0.00009 0.00011 0.00002 -0.00032 -0.00023 -0.00002 0.00013 0.00004 -0.00002 0.00013 0.00004 -0.00017 -0.00002 -0.00012 -0.00003 0.00000 -0.00005 -0.00004 0.00000 -0.00006 0.00014 0.00018 0.00012 0.00001 -0.00006 -0.00012 0.00009 0.00002 -0.00005 -0.00002 -0.00010 -0.00016 0.00000 0.00005 -0.00008 -0.00015 -0.00009 -0.00023 -0.00008 -0.00003 -0.00017 0.00218 0.00226 0.00230 0.00239 0.00225 0.00234 0.00013 0.00022 0.00005 0.00016 0.00025 0.00008 0.00018 0.00027 0.00010 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00004 0.00003 0.00003 0.00004 -0.00028 -0.00004 0.00003 -0.00020 -0.00004 0.00011 0.00008 0.00014 -0.00013 -0.00009 0.00000 -0.00040 0.00012 -0.00015 -0.00002 -0.00010 0.00008 -0.00015 -0.00007 0.00014 0.00002 0.00007 0.00008 0.00003 0.00007 0.00005 0.00003 0.00001 0.00003 0.00007 -0.00003 -0.00029 -0.00001 0.00061 0.00013 0.00048 -0.00081 -0.00028 -0.00043 -0.00051 -0.00015 0.00002 0.00014 -0.00012 0.00006 -0.00021 -0.00012 0.00029 0.00004 -0.00009 0.00010 -0.00038 0.00056 0.00005 -0.00023 0.00062 -0.00061 -0.00019 0.00015 -0.00006 -0.00027 0.00031 0.00007 0.00003 0.00022 0.00001 -0.00007 -0.00006 -0.00013 -0.00018 -0.00025 0.00041 0.00008 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00012 -0.00008 -0.00003 0.00024 0.00000 -0.00022 -0.00003 -0.00006 0.00008 -0.00197 -0.00202 -0.00261 0.00029 0.00044 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0.00087 0.00111 0.00090 -0.00158 -0.00284 -0.00137 -0.00263 -0.00114 -0.00240 -0.00016 0.00005 -0.00015 0.00012 0.00033 0.00013 -0.00010 0.00011 -0.00009 -0.00023 -0.00027 -0.00025 -0.00065 -0.00068 -0.00066 -0.00056 -0.00060 -0.00058 3.28232 3.28267 3.02027 3.52099 2.77861 1.89118 1.87267 1.87254 2.64991 2.60048 1.92382 2.56613 2.62645 2.57247 2.91755 2.92613 2.08910 2.94676 2.93532 2.86120 2.08622 2.09578 2.92284 2.08740 2.09626 2.91687 2.09825 2.08731 2.08979 2.08862 2.05228 1.84545 1.97890 1.76178 1.97759 1.76413 2.10358 1.86823 1.98699 1.98858 1.93812 2.07341 2.27165 1.81791 1.77098 1.91595 1.92509 1.84592 1.96267 1.89361 1.91671 1.89282 1.88254 1.87512 1.93230 1.92195 1.95670 1.90857 1.92499 1.92097 1.89933 1.92137 1.88843 1.91682 1.91701 1.91358 1.92105 1.92038 1.87459 1.92845 1.91118 1.89554 1.91634 1.92792 1.88370 1.95172 1.91273 1.91346 1.91509 1.89235 1.87689 1.89733 2.24578 2.13997 2.00043 2.16130 2.12145 -1.73031 0.44662 2.72136 1.70568 -0.47207 -2.74770 2.98399 -1.12708 0.94443 1.08817 -3.02291 -0.95139 -1.10565 1.06646 3.13797 1.91571 -2.27395 -0.16131 0.00071 3.13890 -0.00111 -3.12720 -3.13881 0.01829 0.00099 3.12821 -0.00058 3.14030 -0.00007 -3.14096 -3.13374 -1.04569 1.03670 0.99929 3.08734 -1.11346 -1.12432 0.96373 3.04612 -3.12663 1.04145 -1.01455 -0.98160 -3.09670 1.13048 1.12881 -0.98629 -3.04230 1.06501 -1.03878 -3.10568 -0.99716 -3.10095 1.11534 3.11227 1.00848 -1.05841 -1.06859 3.10166 1.04859 0.99983 -1.11310 3.11701 -3.12951 1.04074 -1.01234 -3.02306 0.13597 1.20191 -1.92225 -0.95773 2.20129 0.96618 3.09378 -1.13321 3.07885 -1.07673 0.97946 -1.14180 0.98579 3.04199 -0.98824 -3.11448 1.12345 1.12162 -1.00462 -3.04988 -3.08611 1.07084 -0.97442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000042 0.007529 0.001532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.393260e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 4 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 3 4 5 9 10 26 28 29 8 15 27 15 16 16 11 12 17 11 13 15 18 19 14 20 21 14 22 23 24 25 30 1.737 1.737 1.5981 1.8633 1.4704 1.0008 0.9909 0.9908 1.4023 1.3762 1.0181 1.3583 1.3898 1.3615 1.544 1.5485 1.1055 1.5594 1.5533 1.514 1.104 1.109 1.5467 1.1046 1.1093 1.5436 1.1104 1.1045 1.1059 1.1052 1.086 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 3 3 4 4 5 10 1 1 8 8 15 15 6 1 1 1 11 11 12 2 2 2 11 11 13 9 9 9 10 10 18 9 9 9 14 14 20 10 10 10 14 14 22 12 12 12 13 13 24 6 6 7 7 7 8 1 1 1 1 1 1 2 3 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 4 5 9 5 9 9 26 28 29 15 27 27 16 16 11 12 17 12 17 17 11 13 15 13 15 15 10 18 19 18 19 19 14 20 21 20 21 21 14 22 23 22 23 23 13 24 25 24 25 25 7 10 10 8 30 30 105.757 113.3769 100.9073 113.2929 101.0526 120.5819 107.0616 113.8822 113.9823 111.057 118.7942 130.1485 104.1633 101.4653 109.7874 110.3048 105.7579 112.4539 108.4934 109.8087 108.4791 107.8291 107.4325 110.7267 110.0837 112.1407 109.3575 110.2878 110.0756 108.8344 110.0702 108.1942 109.8251 109.8202 109.642 110.0749 110.0326 107.4112 110.5049 109.5168 108.5818 109.7954 110.4668 107.9231 111.8239 109.5964 109.6344 109.7151 108.4242 107.5439 108.6941 128.6767 122.6223 114.6202 123.8379 121.5419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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|-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 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 5 9 3 5 9 3 3 3 4 4 4 5 5 5 26 26 26 15 27 8 8 27 27 16 16 15 15 6 6 1 1 1 12 12 12 17 17 17 1 1 1 11 11 11 17 17 17 2 2 2 13 13 13 15 15 15 2 2 2 11 11 11 15 15 15 2 2 11 11 13 13 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 8 8 15 15 15 15 15 15 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 28 28 28 29 29 29 11 12 17 11 12 17 11 12 17 11 13 15 16 16 7 10 7 10 6 10 8 30 7 30 10 18 19 10 18 19 10 18 19 14 20 21 14 20 21 14 20 21 9 18 19 9 18 19 9 18 19 14 22 23 14 22 23 14 22 23 6 7 6 7 6 7 13 24 25 13 24 25 13 24 25 12 24 25 12 24 25 12 24 -99.1302 25.5909 155.9639 97.8193 -26.954 -157.3811 170.9126 -64.6213 54.0545 62.2847 -173.2493 -54.5735 -63.4082 61.0579 179.7337 109.3533 -130.6824 -9.6216 0.0638 179.8954 -0.0878 -179.1353 -179.8947 1.0577 0.0698 179.1869 -0.0312 179.9004 -0.0193 -179.9526 -179.5491 -59.9002 59.4093 57.2398 176.8887 -63.8018 -64.4198 55.2291 174.5386 -179.1745 59.6415 -58.1566 -56.2535 -177.4374 64.7645 64.6544 -56.5296 -174.3277 61.0443 -59.4957 -177.9108 -57.0952 -177.6352 63.9496 178.3352 57.7952 -60.6199 -61.2836 177.6408 60.0201 57.2512 -63.8244 178.5549 -179.3577 59.5666 -58.054 -173.1179 7.9533 68.9428 -109.986 -54.8086 126.2626 55.3675 177.2579 -64.9196 176.3982 -61.7114 56.1111 -65.415 56.4754 174.2979 -56.6089 -178.4311 64.3829 64.301 -57.5212 -174.7072 -176.7887 61.3891 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.0770609999999 AuxInfo=1/0/N:14,12,13,11,16,9,15,10,7,8,6,2,3,4,5,1/E:(13,14)/CRV:5.3,7.3,9.2,10.2,15.1,16.4/rA:30P4OOOO1NN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s2;s9s10;s9;s10;s12s13;s6s7s10;s7s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s6;s3;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.628029 0.000000 1.606661 5.383139 0.000000 1.606763 4.743889 2.537167 0.000000 1.482465 5.521412 2.631180 2.631123 0.000000 5.731285 3.692656 7.100452 6.003477 5.705404 0.000000 6.309378 2.808697 7.507786 6.206537 6.755864 2.185183 0.000000 6.925792 4.611607 8.338881 7.020700 6.879180 1.341546 2.287482 0.000000 1.821931 2.948853 2.666870 2.666952 2.763926 4.573337 4.930221 5.827684 0.000000 4.177887 1.436142 5.220716 4.543101 4.719130 2.528461 2.551668 3.677925 2.557946 0.000000 2.766043 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6.216133 2.704918 7.467699 6.018933 6.937667 2.221983 0.000000 7.110677 4.630238 8.604788 7.101011 7.341034 1.402329 2.315549 0.000000 1.863256 2.921887 2.777331 2.780245 3.009205 4.694845 4.810833 5.945692 0.000000 4.200252 1.470406 5.300992 4.578935 4.986455 2.605873 2.520784 3.767054 2.532142 0.000000 2.793441 2.459159 4.157197 3.178954 3.528094 3.261012 3.512433 4.456262 1.543964 1.559423 0.000000 2.805749 3.526072 3.216205 4.171996 3.520766 5.075658 5.511358 6.438281 1.548547 2.994787 2.570639 0.000000 4.700318 2.444094 5.557470 5.541820 5.311282 3.193952 3.652995 4.462785 2.966907 1.553337 2.561098 2.559264 0.000000 4.201437 2.928824 4.606934 5.308492 4.965587 4.655344 4.924266 5.956282 2.532753 2.544632 2.989476 1.546683 1.543553 0.000000 5.310826 2.405871 6.615452 5.432276 5.886068 1.376248 1.358260 2.290729 3.872794 1.514017 2.519036 4.406254 2.545152 3.900239 0.000000 7.187480 4.068772 8.577847 6.964327 7.689795 2.139891 1.389819 1.361468 5.917713 3.633361 4.483613 6.570899 4.585875 6.002936 2.168012 0.000000 2.410938 2.574077 2.849798 2.857947 3.848618 5.211552 4.847648 6.358374 1.105493 2.783371 2.165350 2.186408 3.368085 2.809733 4.159277 6.094838 0.000000 2.977602 2.689000 4.408155 2.715772 3.804008 3.525520 3.373140 4.473335 2.187391 2.182245 1.103997 3.524402 3.509262 3.979526 2.731822 4.316245 2.473822 0.000000 2.971576 3.423834 4.512228 3.569346 3.162974 3.026710 3.943785 4.280914 2.188444 2.201983 1.109026 2.854417 2.839963 3.404703 2.775758 4.634651 3.087943 1.792577 0.000000 2.983479 4.251865 2.755167 4.431709 3.779394 6.171721 6.478928 7.525548 2.185901 3.982244 3.520334 1.104616 3.513614 2.187528 5.443842 7.600407 2.499801 4.352088 3.860678 0.000000 2.968729 4.298488 3.602036 4.502886 3.138369 5.012137 5.878858 6.409809 2.187091 3.429771 2.856954 1.109290 2.854699 2.190482 4.636034 6.766721 3.099632 3.865225 2.693841 1.784380 0.000000 4.862480 3.408887 5.871530 5.839793 5.132398 2.943028 4.068413 4.280944 3.381245 2.190491 2.829732 2.841669 1.110380 2.185495 2.792785 4.731292 4.053178 3.833464 2.657045 3.853864 2.688496 0.000000 5.752261 2.671956 6.522930 6.502458 6.414764 3.406773 3.610180 4.470699 3.960756 2.174011 3.509159 3.517564 1.104540 2.189717 2.763910 4.483836 4.177398 4.332217 3.840236 4.352544 3.865595 1.791037 0.000000 4.985573 3.933496 5.226185 6.258589 5.565558 5.298004 5.771769 6.595974 3.493798 3.504841 3.989960 2.182321 2.181098 1.105874 4.716000 6.755541 3.822486 5.025988 4.225835 2.532259 2.500214 2.502695 2.534938 0.000000 4.532582 2.586788 4.705243 5.424967 5.569414 5.178917 4.969896 6.373480 2.808852 2.799279 3.393658 2.182331 2.163895 1.105232 4.190580 6.186128 2.633623 4.199070 4.077117 2.496567 3.099968 3.085561 2.478840 1.783635 0.000000 5.335638 1.000806 6.212436 5.179139 6.442939 3.645326 2.051337 4.245701 3.752845 2.006797 3.023369 4.486867 3.156352 3.875960 2.279160 3.436911 3.388678 2.964890 3.926538 5.238850 5.197136 4.029814 3.193886 4.840990 3.534717 0.000000 5.841419 4.345856 7.318025 6.281475 5.829659 1.018062 3.217825 2.092435 4.748549 3.006108 3.414281 4.936108 3.244469 4.633236 2.176533 3.104381 5.445062 3.860593 2.872694 6.038188 4.655446 2.651207 3.590080 5.142868 5.344419 4.428865 0.000000 2.322192 6.381078 0.990898 3.302645 2.874100 8.138104 8.361467 9.377974 3.660590 6.191728 4.974710 3.964996 6.391010 5.418727 7.469952 9.423044 3.831509 5.211406 5.186206 3.429083 4.158399 6.603232 7.382471 5.935279 5.589228 7.179202 8.006187 0.000000 2.323324 5.654046 3.293204 0.990804 2.878722 6.704366 6.694457 7.593144 3.668030 5.405866 3.944018 4.989140 6.382622 6.198476 6.126208 7.522400 3.839939 3.413246 4.142422 5.228623 5.176732 6.577961 7.368106 7.115386 6.379870 6.034002 6.789223 3.572106 0.000000 8.120971 4.869090 9.499643 7.748994 8.658312 3.188495 2.189084 2.140110 6.886615 4.630516 5.469772 7.599895 5.604960 7.001414 3.215399 1.086043 6.978623 5.185212 5.662961 8.608410 7.835022 5.793072 5.414042 7.756273 7.101813 4.098746 4.109765 10.353510 8.269613 0.000000 0.8820327 0.2557845 0.2326782 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= 194 195 195 195 195 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7446 LenP2D= 24360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.38D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1118.01554380083 -1117.94419925756 0.071344543272 -1118.37165953243 -0.427460274870 -1118.20447012623 0.167189406200 -1118.51383333095 -0.309363204723 -1118.55378658560 -0.039953254647 -1118.55702980619 -0.003243220591 -1118.55748921503 -0.000459408837 -1118.55754839822 -0.000059183195 -1118.55755559087 -0.000007192649 -1118.55749921184 0.000056379028 -1118.55749953327 -0.000000321424 -1118.55749950904 0.000000024222 -1118.55749971460 -0.000000205559 -1118.55749972897 -0.000000014369 -1118.55749972951 -0.000000000535 -1118.55749972958 -0.000000000069 -1118.55749972959 -0.000000000017 -1118.55749973 18 1.115739386894e+03 -5.299995655132e+03 1.731064363900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60654671e+00 2.65850520e-01 -1.14511146e-01 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 15 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.054356855 -0.055872959 -0.033780816 -0.003921369 -0.022027672 -0.007354590 -0.059589387 -0.036142317 -0.019894152 0.008710345 0.051306977 -0.051946758 -0.008281327 0.048767281 0.114283752 -0.029667516 -0.005696299 0.029422571 0.017179329 0.001039403 -0.034559390 0.032351516 0.019056033 0.017904651 0.009513300 -0.010751472 -0.009685817 0.006794635 0.002167829 0.004333058 -0.001243812 0.010255050 0.005669310 -0.008927542 -0.002548774 0.005108486 0.001128665 -0.006648236 -0.000742807 -0.000109732 -0.000152788 -0.004358462 -0.070760169 -0.026828999 0.012999662 0.042683576 0.014473262 -0.020443627 0.000420062 -0.001893160 -0.005348236 0.003752786 0.005070286 -0.004492393 0.000318459 0.002677180 0.007420690 -0.006028199 -0.002855496 -0.001041457 0.000233499 0.003573857 0.007614795 0.001843915 0.004493336 0.005969843 0.006246238 0.000356711 -0.002752339 -0.000347794 -0.004690283 0.004676469 0.001238785 -0.001453743 -0.005724605 0.005197096 0.010542953 -0.013381377 -0.003038469 -0.000840359 0.002591565 -0.005978506 -0.003384887 0.001562712 0.001679233 0.006588020 -0.002278514 0.004245527 0.001419265 -0.001772223 0.114283752 0.023305970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1118.60927458055 -1118.60933814484 -0.000063564287 -1118.60933218306 0.000005961779 -1118.60933928230 -0.000007099237 -1118.60932043354 0.000018848758 -1118.60932067711 -0.000000243575 -1118.60932066209 0.000000015020 -1118.60932090833 -0.000000246241 -1118.60932094401 -0.000000035678 -1118.60932094593 -0.000000001914 -1118.60932094605 -0.000000000123 -1118.60932094610 -0.000000000051 -1118.60932094608 0.000000000016 -1118.60932095 13 1.114062683577e+03 -5.238069957545e+03 1.701251022170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.495061 -18.794576 -18.794418 -18.761451 -18.744069 -14.102478 -14.054244 -14.023602 -9.996919 -9.992938 -9.967038 -9.939367 -9.922435 -9.915086 -9.912420 -9.905168 -6.466161 -4.683466 -4.682917 -4.679940 -1.013762 -0.970271 -0.939892 -0.935312 -0.874644 -0.843959 -0.794140 -0.772072 -0.707316 -0.693341 -0.613788 -0.613487 -0.585422 -0.571618 -0.555633 -0.520019 -0.516044 -0.491983 -0.454573 -0.449486 -0.437760 -0.431770 -0.419472 -0.412792 -0.399399 -0.380560 -0.373263 -0.363833 -0.356021 -0.345634 -0.339029 -0.317156 -0.316522 -0.300265 -0.297663 -0.294783 -0.293310 -0.286924 -0.285850 -0.278197 -0.257145 -0.246213 -0.238375 -0.237929 -0.226687 -0.060657 -0.039162 -0.019774 0.006488 0.019871 0.023339 0.053646 0.067778 0.071621 0.073526 0.087550 0.093810 0.104467 0.111124 0.111594 0.116939 0.126293 0.132654 0.140412 0.151865 0.161828 0.165878 0.173620 0.175828 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-0.461745 -0.407805 0.159850 -0.324150 0.350289 0.268219 0.221635 0.245597 0.219324 0.180228 0.238932 0.208317 0.245854 0.374342 0.342069 0.388925 0.388754 0.273764 0.00000 -1.19343144e-01 -2.36706682e-01 5.19962280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3033 -0.6016 1.3216 1.4835 -99.9791 -99.1507 -109.2854 -2.5875 2.8590 -9.0758 2.8260 3.6544 -6.4803 -2.5875 2.8590 -9.0758 1.6713 -2.4345 12.1695 9.6519 6.1738 -38.8299 63.3581 -16.5715 -10.9089 10.9842 -3905.4446 -994.3575 -542.8033 -55.3004 -111.7805 -34.9920 -30.9899 40.7600 21.8957 -883.2649 -960.3118 -301.5341 -131.3808 34.4253 55.5177 0 -1118.6093209 4.104E-9 7.281E-5 2.1010436,2.7169298,-4.8179733,-1.9237652,2.1255643,-6.7476476 C01 [X(C8H14N3O4P1)] -0.1193431 -0.2367067 0.5199623 @ -0.000095620 -0.000035294 0.000019269 -0.000156809 0.000066996 -0.000061311 0.000079485 0.000023770 0.000032559 0.000131096 -0.000012358 0.000001783 0.000082376 -0.000105639 -0.000117670 0.000114539 -0.000071444 -0.000089701 -0.000209231 -0.000134849 0.000125506 -0.000111438 0.000065155 -0.000040417 -0.000038502 0.000003100 0.000120213 -0.000037877 -0.000051879 -0.000021962 -0.000062959 -0.000045339 0.000001243 -0.000008119 0.000061799 -0.000075482 0.000131411 0.000096442 -0.000054951 -0.000011734 -0.000011705 0.000003121 0.000239481 0.000218653 -0.000067412 0.000021197 -0.000054422 0.000174397 0.000032996 0.000004655 -0.000032234 0.000022934 0.000001423 -0.000001896 -0.000033279 0.000009913 0.000017827 -0.000004750 -0.000020052 0.000010974 -0.000012272 -0.000009403 0.000019980 -0.000005266 0.000030303 -0.000007249 -0.000007936 -0.000039538 0.000027763 -0.000009971 -0.000010142 -0.000013925 0.000004355 -0.000009222 -0.000029718 0.000102142 -0.000028248 0.000038928 0.000019335 -0.000024463 0.000006097 -0.000031438 0.000049133 0.000001093 -0.000126329 0.000024495 -0.000005221 -0.000017817 0.000008161 0.000018396 233.0770609999999 AuxInfo=1/0/N:14,12,13,11,16,9,15,10,7,8,6,2,3,4,5,1/E:(13,14)/CRV:5.3,7.3,9.2,10.2,15.1,16.4/rA:30P4OOOO1NN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s2;s9s10;s9;s10;s12s13;s6s7s10;s7s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s6;s3;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000177856 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H14N3O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.0770609999999 0 1 AuxInfo=1/0/N:14,12,13,11,16,9,15,10,7,8,6,2,3,4,5,1/E:(13,14)/CRV:5.3,7.3,9.2,10.2,15.1,16.4/rA:30P4OOOO1NN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s2;s9s10;s9;s10;s12s13;s6s7s10;s7s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s6;s3;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24418.inp" -scrdir="/scratch/" chk=000177856-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 000177856 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000513 0.000120 0.112550 0.027022 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.165078e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.1469326919 196 452 196 65 65 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.0770609999999 AuxInfo=1/0/N:14,12,13,11,16,9,15,10,7,8,6,2,3,4,5,1/E:(13,14)/CRV:5.3,7.3,9.2,10.2,15.1,16.4/rA:30P4OOOO1NN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s2;s9s10;s9;s10;s12s13;s6s7s10;s7s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s6;s3;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631620 0.000000 1.736966 5.410379 0.000000 1.736985 4.738096 2.769980 0.000000 1.598057 5.766839 2.788112 2.786787 0.000000 5.920425 3.746609 7.372918 6.143251 6.148945 0.000000 6.216134 2.704918 7.467699 6.018933 6.937668 2.221983 0.000000 7.110677 4.630238 8.604787 7.101010 7.341035 1.402329 2.315550 0.000000 1.863256 2.921887 2.777330 2.780245 3.009206 4.694846 4.810833 5.945691 0.000000 4.200252 1.470407 5.300992 4.578935 4.986456 2.605873 2.520784 3.767053 2.532142 0.000000 2.793441 2.459159 4.157197 3.178953 3.528094 3.261012 3.512433 4.456263 1.543964 1.559423 0.000000 2.805748 3.526072 3.216204 4.171996 3.520767 5.075658 5.511358 6.438281 1.548547 2.994788 2.570638 0.000000 4.700318 2.444094 5.557470 5.541820 5.311283 3.193951 3.652994 4.462784 2.966908 1.553337 2.561098 2.559265 0.000000 4.201436 2.928823 4.606933 5.308492 4.965587 4.655344 4.924266 5.956281 2.532753 2.544632 2.989476 1.546683 1.543553 0.000000 5.310825 2.405872 6.615452 5.432275 5.886068 1.376248 1.358261 2.290728 3.872794 1.514017 2.519036 4.406254 2.545152 3.900239 0.000000 7.187480 4.068772 8.577847 6.964326 7.689795 2.139890 1.389818 1.361467 5.917713 3.633360 4.483613 6.570898 4.585874 6.002935 2.168012 0.000000 2.410938 2.574077 2.849798 2.857948 3.848619 5.211552 4.847648 6.358373 1.105493 2.783371 2.165350 2.186408 3.368085 2.809733 4.159277 6.094837 0.000000 2.977602 2.689001 4.408155 2.715771 3.804009 3.525521 3.373140 4.473336 2.187391 2.182245 1.103997 3.524402 3.509262 3.979526 2.731821 4.316245 2.473821 0.000000 2.971575 3.423834 4.512227 3.569345 3.162974 3.026711 3.943786 4.280914 2.188444 2.201983 1.109026 2.854417 2.839963 3.404703 2.775758 4.634651 3.087943 1.792577 0.000000 2.983479 4.251864 2.755167 4.431710 3.779395 6.171720 6.478927 7.525548 2.185901 3.982244 3.520334 1.104615 3.513614 2.187528 5.443841 7.600406 2.499801 4.352087 3.860678 0.000000 2.968729 4.298488 3.602036 4.502886 3.138369 5.012138 5.878858 6.409809 2.187091 3.429771 2.856954 1.109290 2.854699 2.190481 4.636034 6.766721 3.099632 3.865225 2.693841 1.784379 0.000000 4.862480 3.408887 5.871529 5.839793 5.132398 2.943028 4.068413 4.280944 3.381245 2.190491 2.829732 2.841669 1.110381 2.185495 2.792785 4.731292 4.053178 3.833464 2.657045 3.853863 2.688496 0.000000 5.752261 2.671956 6.522930 6.502458 6.414764 3.406773 3.610180 4.470699 3.960757 2.174011 3.509159 3.517565 1.104540 2.189717 2.763911 4.483836 4.177398 4.332217 3.840237 4.352544 3.865594 1.791038 0.000000 4.985572 3.933496 5.226185 6.258589 5.565558 5.298004 5.771769 6.595973 3.493798 3.504841 3.989960 2.182321 2.181098 1.105875 4.716000 6.755540 3.822486 5.025988 4.225835 2.532258 2.500213 2.502695 2.534938 0.000000 4.532582 2.586788 4.705243 5.424968 5.569415 5.178917 4.969896 6.373480 2.808853 2.799279 3.393658 2.182332 2.163895 1.105231 4.190580 6.186128 2.633623 4.199070 4.077117 2.496567 3.099968 3.085561 2.478840 1.783635 0.000000 5.335638 1.000806 6.212436 5.179138 6.442939 3.645326 2.051337 4.245701 3.752844 2.006797 3.023369 4.486867 3.156352 3.875960 2.279160 3.436910 3.388678 2.964890 3.926538 5.238850 5.197136 4.029815 3.193886 4.840990 3.534717 0.000000 5.841419 4.345857 7.318025 6.281476 5.829660 1.018063 3.217826 2.092435 4.748549 3.006108 3.414281 4.936108 3.244469 4.633237 2.176533 3.104380 5.445062 3.860594 2.872695 6.038188 4.655447 2.651207 3.590080 5.142868 5.344419 4.428866 0.000000 2.322192 6.381078 0.990898 3.302645 2.874099 8.138104 8.361467 9.377974 3.660590 6.191728 4.974710 3.964996 6.391010 5.418727 7.469951 9.423044 3.831509 5.211406 5.186206 3.429084 4.158399 6.603232 7.382471 5.935279 5.589229 7.179202 8.006187 0.000000 2.323325 5.654047 3.293204 0.990804 2.878723 6.704367 6.694458 7.593144 3.668030 5.405867 3.944019 4.989140 6.382622 6.198476 6.126208 7.522400 3.839939 3.413246 4.142422 5.228624 5.176733 6.577961 7.368107 7.115387 6.379871 6.034002 6.789225 3.572106 0.000000 8.120971 4.869091 9.499643 7.748993 8.658312 3.188494 2.189085 2.140110 6.886615 4.630515 5.469772 7.599895 5.604959 7.001414 3.215399 1.086043 6.978623 5.185212 5.662961 8.608409 7.835022 5.793072 5.414042 7.756273 7.101813 4.098746 4.109765 10.353510 8.269614 0.000000 C8H14N3O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.0770609999999 AuxInfo=1/0/N:14,12,13,11,16,9,15,10,7,8,6,2,3,4,5,1/E:(13,14)/CRV:5.3,7.3,9.2,10.2,15.1,16.4/rA:30P4OOOO1NN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s2;s9s10;s9;s10;s12s13;s6s7s10;s7s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s6;s3;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8820327 0.2557845 0.2326782 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= 8256 NPrTT= 41418 LenC2= 7446 LenP2D= 24360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.38D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1118.07410491840 -1117.86212154315 0.211983375244 -1118.25760001028 -0.395478467129 -1116.63569622716 1.621903783119 -1118.51135346908 -1.875657241915 -1118.59267003417 -0.081316565092 -1118.60617515203 -0.013505117865 -1118.60892051751 -0.002745365480 -1118.60922366191 -0.000303144391 -1118.60924949614 -0.000025834231 -1118.60925203009 -0.000002533950 -1118.60932486931 -0.000072839228 -1118.60932493750 -0.000000068188 -1118.60932509001 -0.000000152504 -1118.60932544666 -0.000000356649 -1118.60932547023 -0.000000023575 -1118.60932547132 -0.000000001091 -1118.60932547144 -0.000000000123 -1118.60932547149 -0.000000000044 -1118.60932547152 -0.000000000028 -1118.60932547 20 1.114062534987e+03 -5.238069648424e+03 1.701250855274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202008. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.16D-15 1.08D-09 XBig12= 1.96D+02 4.37D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.16D-15 1.08D-09 XBig12= 8.63D+01 1.94D+00. 90 vectors produced by pass 2 Test12= 9.16D-15 1.08D-09 XBig12= 2.94D-01 4.96D-02. 90 vectors produced by pass 3 Test12= 9.16D-15 1.08D-09 XBig12= 1.66D-04 1.22D-03. 66 vectors produced by pass 4 Test12= 9.16D-15 1.08D-09 XBig12= 2.65D-08 3.13D-05. 10 vectors produced by pass 5 Test12= 9.16D-15 1.08D-09 XBig12= 3.20D-12 3.17D-07. 2 vectors produced by pass 6 Test12= 9.16D-15 1.08D-09 XBig12= 7.33D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.591 13.179 122.189 3.717 -0.437 119.857 241.267 32.594 200.254 7.513 -14.441 273.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1812.300S 2017-09-14T11:17:37.000+02:00 -76.49507 -18.79458 -18.79442 -18.76145 -18.74406 -14.10248 -14.05424 -14.02360 -9.99692 -9.99294 -9.96704 -9.93937 -9.92244 -9.91509 -9.91243 -9.90517 -6.46617 -4.68347 -4.68292 -4.67994 -1.01376 -0.97027 -0.93989 -0.93531 -0.87464 -0.84396 -0.79414 -0.77208 -0.70732 -0.69334 -0.61379 -0.61349 -0.58542 -0.57162 -0.55564 -0.52002 -0.51604 -0.49198 -0.45458 -0.44948 -0.43777 -0.43177 -0.41947 -0.41279 -0.39940 -0.38056 -0.37327 -0.36384 -0.35602 -0.34563 -0.33903 -0.31716 -0.31652 -0.30027 -0.29767 -0.29478 -0.29331 -0.28692 -0.28585 -0.27820 -0.25714 -0.24621 -0.23837 -0.23793 -0.22669 -0.06066 -0.03916 -0.01978 0.00648 0.01987 0.02334 0.05364 0.06778 0.07162 0.07352 0.08755 0.09379 0.10446 0.11112 0.11159 0.11694 0.12629 0.13265 0.14041 0.15186 0.16182 0.16587 0.17359 0.17582 0.18098 0.19569 0.19947 0.20774 0.21819 0.22974 0.24354 0.26917 0.27088 0.28544 0.29262 0.29330 0.31872 0.32555 0.33417 0.33944 0.34800 0.35685 0.36743 0.39463 0.40469 0.40939 0.42450 0.43464 0.43824 0.44089 0.45262 0.45545 0.46899 0.47811 0.48181 0.48737 0.49887 0.52309 0.53360 0.55018 0.56384 0.58779 0.59332 0.61829 0.62239 0.63192 0.64206 0.64485 0.66893 0.69365 0.72678 0.75226 0.75770 0.76954 0.77473 0.78665 0.78988 0.81050 0.84004 0.85162 0.86026 0.87198 0.88439 0.90127 0.92136 0.93616 0.95418 0.97209 0.99974 1.01284 1.02611 1.05309 1.07482 1.10081 1.11542 1.12985 1.16192 1.17355 1.19671 1.21255 1.24095 1.30092 1.32952 1.33332 1.38344 1.41505 1.46870 1.48815 1.49738 1.70626 1.78119 4.65605 4.66007 4.70906 6.24740 22.42646 22.45159 22.54884 22.57725 22.63565 22.65614 22.66769 22.67667 31.38996 31.44640 31.51125 41.40000 41.45935 41.52508 41.56815 166.60659 1-A. Mulliken charges: 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 P O O O O N N N C C C C C C C C H H H H H H H H H H H H H H 1.228698 -0.483954 -0.670393 -0.669637 -0.627449 -0.422294 -0.157004 -0.010815 -0.560546 0.296240 -0.457461 -0.377894 -0.461549 -0.407795 0.159732 -0.324144 0.350223 0.268215 0.221636 0.245643 0.219409 0.180187 0.238916 0.208333 0.245862 0.374333 0.342063 0.388930 0.388757 0.273758 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O N N N C C C C C C C C 1.228698 -0.109621 -0.281463 -0.280880 -0.627449 -0.080231 -0.157004 -0.010815 -0.210323 0.296240 0.032389 0.087158 -0.042445 0.046400 0.159732 -0.050386 0.00000 1.09458948e-01 2.83755960e-01 4.98135336e-01 1.65591264e+02 1.31789461e+01 1.22188820e+02 3.71744705e+00 -4.37145165e-01 1.19856955e+02 -11.6801 -0.0017 -0.0014 -0.0011 2.4982 11.4100 25.1216 25.6080 54.8361 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 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|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|A|A|A|A|A|A 24.5874 25.5761 54.8092 82.1148 100.0990 121.3704 153.3542 171.9608 193.9281 224.2689 255.9692 281.7709 288.9917 308.4133 334.1075 350.5941 357.6628 366.6545 397.3164 430.3905 454.9999 469.2522 483.0991 509.9202 651.4877 653.5410 693.5786 700.5021 726.5807 736.5376 746.6109 844.6759 852.6360 860.5381 862.2101 903.0064 928.4847 930.3702 960.6725 965.2427 978.6525 983.5201 1025.8008 1050.1467 1061.7945 1077.8804 1081.5620 1117.6059 1131.3785 1170.2801 1178.8645 1208.1592 1229.9604 1234.2433 1256.8605 1266.8190 1287.9046 1298.0478 1316.9809 1330.9022 1342.3238 1349.4619 1350.6949 1378.5105 1408.4046 1443.0289 1456.2328 1465.9418 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